Mols_c
[Python code: index2calcs.py]Index from index.ttl read in.
There are 845 triples.
RDA Demo: Enviromental Molecules
There are 93 Molecules
Group: Pollution
Application: Dirty_Dozen
| MOLECULE | |
| Molecule 1 | Toxaphene |
| Description | Toxaphenes are a mixture of organochlorine pesticides with various chlorination levels. |
| Group | Pollution |
| Application | Dirty_Dozen |
| Reciprocal Net | Reciprocal Net |
| Chemspider | ChemSpider |
| INCHI | LVJGHULVGIFLAE-RQJHMYQMSA-N |
| Wikipedia | Wikipedia |
| COMPUTATIONAL RESULTS | |
| GAMESS | * |
| NWCHEM | bwang-20150914113818 bwang-20150911091219 |
| PSI4 | mirek-rda-1-20150928190310 |
| HYPERCHEM | ostlund-20150911163410 mirek-20150830144946 mirek-20150830145714 |
| MOLECULE | |
| Molecule 2 | Endrin |
| Description | Endrin is a insecticide that was used on cotton and other crops. |
| Group | Pollution |
| Application | Dirty_Dozen |
| Reciprocal Net | Reciprocal Net |
| Chemspider | ChemSpider |
| INCHI | DFBKLUNHFCTMDC-RVVFZPGKSA-N |
| Wikipedia | Wikipedia |
| COMPUTATIONAL RESULTS | |
| GAMESS | * |
| NWCHEM | bwang-20150914113726 bwang-20150911091143 |
| PSI4 | mirek-rda-1-20150919140928 |
| HYPERCHEM | ostlund-20150911162255 mirek-20150830144648 mirek-20150830145431 |
| MOLECULE | |
| Molecule 3 | Dieldrin |
| Description | Dieldrin is a toxic decay product of the insecticide aldrin. |
| Group | Pollution |
| Application | Dirty_Dozen |
| Reciprocal Net | Reciprocal Net |
| Chemspider | ChemSpider |
| INCHI | DFBKLUNHFCTMDC-PICURKEMSA-N |
| Wikipedia | Wikipedia |
| COMPUTATIONAL RESULTS | |
| GAMESS | * |
| NWCHEM | bwang-20150914113718 bwang-20150911091136 |
| PSI4 | mirek-rda-1-20150919140257 |
| HYPERCHEM | ostlund-20150911162142 mirek-20150830144628 mirek-20150830145412 ostlund-20150908161632 |
| MOLECULE | |
| Molecule 4 | Hexachlorobenzene |
| Description | Hexachlorbenzene (HCB) was used as a fungicide on seed stock in agriculture. It also was used in the production of synthetic rubber, ammunition, and fireworks. |
| Group | Pollution |
| Application | Dirty_Dozen |
| Reciprocal Net | Reciprocal Net |
| Chemspider | ChemSpider |
| INCHI | CKAPSXZOOQJIBF-UHFFFAOYSA-N |
| Wikipedia | Wikipedia |
| COMPUTATIONAL RESULTS | |
| GAMESS | * |
| NWCHEM | * |
| PSI4 | * |
| HYPERCHEM | mirek-20150924005954 |
Application: Agribusiness
| MOLECULE | |
| Molecule 5 | Nitrogen_dioxide |
| Description | Nitrogen Dioxide is formed when fuel burns at a high temperature. |
| Group | Pollution |
| Application | Agribusiness |
| Reciprocal Net | Reciprocal Net |
| Chemspider | ChemSpider |
| INCHI | JCXJVPUVTGWSNB-UHFFFAOYSA-N |
| Wikipedia | Wikipedia |
| COMPUTATIONAL RESULTS | |
| GAMESS | * |
| NWCHEM | bwang-20150914113754 bwang_1-20150911091201 |
| PSI4 | * |
| HYPERCHEM | mirek-20150728181057 ostlund-20150911162748 mirek-20150830144837 mirek-20150830145601 ostlund-20150908164807 |
| MOLECULE | |
| Molecule 6 | DDT |
| Description | DDT is a pesticide that is banned in most of the world |
| Group | Pollution |
| Application | Agribusiness |
| Reciprocal Net | Reciprocal Net |
| Chemspider | ChemSpider |
| INCHI | YVGGHNCTFXOJCH-UHFFFAOYSA-N |
| Wikipedia | Wikipedia |
| COMPUTATIONAL RESULTS | |
| GAMESS | * |
| NWCHEM | bwang-20150914113709 bwang-20150911091128 |
| PSI4 | * |
| HYPERCHEM | mirek-20150728180631 |
| MOLECULE | |
| Molecule 7 | Isodrin |
| Description | Isodrin is a discontinued insecticide |
| Group | Pollution |
| Application | Agribusiness |
| Reciprocal Net | Reciprocal Net |
| Chemspider | ChemSpider |
| INCHI | SBUQZKJEOOQSBV-UHFFFAOYSA-N |
| Wikipedia | Wikipedia |
| COMPUTATIONAL RESULTS | |
| GAMESS | * |
| NWCHEM | bwang-20150914113736 bwang-20150911091153 |
| PSI4 | mirek-rda-1-20150919141703 |
| HYPERCHEM | mirek-20150728180910 mirek-20150830145501 ostlund-20150911162450 mirek-20150830144718 |
| MOLECULE | |
| Molecule 8 | ppDDE |
| Description | DDE is a breakdown product of the notorious pollutant DDT |
| Group | Pollution |
| Application | Agribusiness |
| Reciprocal Net | Reciprocal Net |
| Chemspider | ChemSpider |
| INCHI | UCNVFOCBFJOQAL-UHFFFAOYSA-N |
| Wikipedia | Wikipedia |
| COMPUTATIONAL RESULTS | |
| GAMESS | * |
| NWCHEM | bwang-20150914113839 bwang-20150911091244 |
| PSI4 | mirek-rda-1-20150923030704 |
| HYPERCHEM | mirek-20150728181140 ostlund-20150911163015 mirek-20150830144906 mirek-20150830145628 ostlund-20150908165203 |
| MOLECULE | |
| Molecule 9 | Pentachlorophenol |
| Description | PCP was used as a wood preservative (known as Dowicide_EC7). |
| Group | Pollution |
| Application | Agribusiness |
| Reciprocal Net | Reciprocal Net |
| Chemspider | ChemSpider |
| INCHI | IZUPBVBPLAPZRR-UHFFFAOYSA-N |
| Wikipedia | Wikipedia |
| COMPUTATIONAL RESULTS | |
| GAMESS | * |
| NWCHEM | bwang-20150914113758 bwang-20150911091206 |
| PSI4 | mirek-rda-1-20150920102405 |
| HYPERCHEM | mirek-20150728181120 ostlund-20150911162942 mirek-20150830144850 mirek-20150830145614 ostlund-20150908165039 |
| MOLECULE | |
| Molecule 10 | Lindane |
| Description | Gamma-HCH is used as a commercial insecticide in fruit and vegetable crops |
| Group | Pollution |
| Application | Agribusiness |
| Reciprocal Net | Reciprocal Net |
| Chemspider | ChemSpider |
| INCHI | JLYXXMFPNIAWKQ-GNIYUCBRSA-N |
| Wikipedia | Wikipedia |
| COMPUTATIONAL RESULTS | |
| GAMESS | * |
| NWCHEM | bwang-20150914113744 bwang-20150911091200 |
| PSI4 | mirek-rda-1-20150919142313 |
| HYPERCHEM | mirek-20150728180928 mirek-20150830145519 ostlund-20150911162602 mirek-20150830144734 ostlund-20150908164424 |
| MOLECULE | |
| Molecule 11 | Chlordane |
| Description | Chlordene is an intermediate in the manufacture of insecticides chlordane and heptachlor |
| Group | Pollution |
| Application | Agribusiness |
| Reciprocal Net | Reciprocal Net |
| Chemspider | ChemSpider |
| INCHI | BIWJNBZANLAXMG-UHFFFAOYSA-N |
| Wikipedia | Wikipedia |
| COMPUTATIONAL RESULTS | |
| GAMESS | * |
| NWCHEM | bwang-20150914113701 bwang-20150914113756 bwang-20150914113841 bwang-20150911091119 bwang-20150911091204 bwang-20150911091246 |
| PSI4 | mirek-rda-1-20150919135012 mirek-rda-1-20150920102340 mirek-rda-1-20150928190715 |
| HYPERCHEM | mirek-20150728181115 mirek-20150728181206 ostlund-20150911161620 ostlund-20150911162930 ostlund-20150911163441 mirek-20150728180536 ostlund-20150912192533 mirek-20150830144525 mirek-20150830144844 mirek-20150830144951 mirek-20150830145309 mirek-20150830145609 mirek-20150830145719 ostlund-20150908165020 ssakshi-20150818145948 ostlund-20150908165852 |
| MOLECULE | |
| Molecule 12 | trans-Chlordane |
| Description | Chlordane is a constituent of pesticides now largely banned and a UN-designated 'dirty dozen POP'. |
| Group | Pollution |
| Application | Agribusiness |
| Reciprocal Net | Reciprocal Net |
| Chemspider | ChemSpider |
| INCHI | BIWJNBZANLAXMG-GPTKHRSPSA-N |
| Wikipedia | Wikipedia |
| COMPUTATIONAL RESULTS | |
| GAMESS | * |
| NWCHEM | bwang-20150914113841 bwang-20150911091246 |
| PSI4 | mirek-rda-1-20150928190715 |
| HYPERCHEM | mirek-20150728181206 ostlund-20150911163441 mirek-20150830144951 mirek-20150830145719 ssakshi-20150818145948 ostlund-20150908165852 |
| MOLECULE | |
| Molecule 13 | Heptachlor |
| Description | Heptachlor is ranked one of the most hazardous compounds to ecosystems and human health., Heptachlor is an organochlorine pesticide that persists in the environment. |
| Group | Pollution |
| Application | Agribusiness |
| Reciprocal Net | Reciprocal Net |
| Chemspider | ChemSpider |
| INCHI | FRCCEHPWNOQAEU-UHFFFAOYSA-N |
| Wikipedia | Wikipedia |
| COMPUTATIONAL RESULTS | |
| GAMESS | * |
| NWCHEM | bwang-20150914113731 bwang-20150914113733 bwang-20150911091148 bwang-20150911091150 |
| PSI4 | mirek-rda-1-20150919141302 mirek-rda-1-20150919141502 |
| HYPERCHEM | mirek-20150728180842 mirek-20150830145455 mirek-20150728180826 ostlund-20150911162336 ostlund-20150911162432 mirek-20150830144706 mirek-20150830144711 mirek-20150830145450 ostlund-20150908164143 |
| MOLECULE | |
| Molecule 14 | Methoxychlor |
| Description | http://www.reciprocalnet.org/recipnet/showsamplebasic.jsp?sampleId=27344535 |
| Group | Pollution |
| Application | Agribusiness |
| Reciprocal Net | Reciprocal Net |
| Chemspider | ChemSpider |
| INCHI | IAKOZHOLGAGEJT-UHFFFAOYSA-N |
| Wikipedia | Wikipedia |
| COMPUTATIONAL RESULTS | |
| GAMESS | * |
| NWCHEM | bwang-20150914113748 |
| PSI4 | mirek-rda-1-20150919142753 |
| HYPERCHEM | mirek-20150728181039 ostlund-20150911162656 mirek-20150830144749 mirek-20150830145532 ostlund-20150908164622 |
| MOLECULE | |
| Molecule 15 | Hexachlorocyclopentadiene |
| Description | http://www.reciprocalnet.org/recipnet/showsamplebasic.jsp?sampleId=27344452 |
| Group | Pollution |
| Application | Agribusiness |
| Reciprocal Net | Reciprocal Net |
| Chemspider | ChemSpider |
| INCHI | VUNCWTMEJYMOOR-UHFFFAOYSA-N |
| Wikipedia | Wikipedia |
| COMPUTATIONAL RESULTS | |
| GAMESS | * |
| NWCHEM | bwang-20150914113735 bwang-20150921105112 bwang-20150911091151 |
| PSI4 | mirek-rda-1-20150919141536 |
| HYPERCHEM | mirek-20150728180848 mirek-20150830145457 ostlund-20150911162440 mirek-20150830144714 ostlund-20150908164155 |
| MOLECULE | |
| Molecule 16 | Oxychlordane |
| Description | Oxychlordane is a persistent organic pollutant. |
| Group | Pollution |
| Application | Agribusiness |
| Reciprocal Net | Reciprocal Net |
| Chemspider | ChemSpider |
| INCHI | VWGNQYSIWFHEQU-UHFFFAOYSA-N |
| Wikipedia | Wikipedia |
| COMPUTATIONAL RESULTS | |
| GAMESS | * |
| NWCHEM | bwang-20150914113756 bwang-20150911091204 |
| PSI4 | mirek-rda-1-20150920102340 |
| HYPERCHEM | mirek-20150728181115 ostlund-20150911162930 mirek-20150830144844 mirek-20150830145609 ostlund-20150908165020 |
| MOLECULE | |
| Molecule 17 | Heptachlor_epoxide |
| Description | |
| Group | Pollution |
| Application | Agribusiness |
| Reciprocal Net | Reciprocal Net |
| Chemspider | ChemSpider |
| INCHI | |
| Wikipedia | Wikipedia |
| COMPUTATIONAL RESULTS | |
| GAMESS | * |
| NWCHEM | bwang-20150914113733 bwang-20150911091150 |
| PSI4 | mirek-rda-1-20150919141502 |
| HYPERCHEM | mirek-20150728180842 mirek-20150830145455 ostlund-20150911162432 mirek-20150830144711 ostlund-20150908164143 |
| MOLECULE | |
| Molecule 18 | Aldrin |
| Description | Aldrine is toxic pesticide that has been banned in the US. |
| Group | Pollution |
| Application | Agribusiness |
| Reciprocal Net | Reciprocal Net |
| Chemspider | ChemSpider |
| INCHI | QBYJBZPUGVGKQQ-SJJAEHHWSA-N |
| Wikipedia | Wikipedia |
| COMPUTATIONAL RESULTS | |
| GAMESS | * |
| NWCHEM | bwang-20150914113642 bwang-20150911091057 |
| PSI4 | mirek-rda-1-20150919133628 |
| HYPERCHEM | ostlund-20150911212912 ostlund-20150911161339 mirek-20150728180510 mirek-20150830144404 mirek-20150830145154 |
Application: Fungicides
| MOLECULE | |
| Molecule 19 | Acenaphthylene |
| Description | Acenaphthylene is a low molecular weight, 2-ring polycyclic aromatic hydrocarbon (PAH). |
| Group | Pollution |
| Application | Fungicides |
| Reciprocal Net | Reciprocal Net |
| Chemspider | ChemSpider |
| INCHI | HXGDTGSAIMULJN-UHFFFAOYSA-N |
| Wikipedia | Wikipedia |
| COMPUTATIONAL RESULTS | |
| GAMESS | mirek-rda-1-20150919111105 |
| NWCHEM | bwang-20150914113639 bwang-20150911091053 |
| PSI4 | mirek-rda-1-20150919133320 |
| HYPERCHEM | ostlund-20150908155659 ostlund-20150911161301 mirek-20150728180450 mirek-20150830144354 mirek-20150830145145 ostlund-20150911183018 |
Application: Industry
| MOLECULE | |
| Molecule 20 | Fluorene |
| Description | Fluorene is a component of corn silk, diesel exhaust, and dyestuffs. |
| Group | Pollution |
| Application | Industry |
| Reciprocal Net | Reciprocal Net |
| Chemspider | ChemSpider |
| INCHI | NIHNNTQXNPWCJQ-UHFFFAOYSA-N |
| Wikipedia | Wikipedia |
| COMPUTATIONAL RESULTS | |
| GAMESS | * |
| NWCHEM | bwang-20150914113728 bwang-20150911091145 |
| PSI4 | mirek-rda-1-20150919133134 mirek-rda-1-20150919141121 |
| HYPERCHEM | mirek-20150901134257 mirek-20150901134453 mirek-20150728180812 ostlund-20150911162310 mirek-20150830144347 mirek-20150830144659 mirek-20150830145139 mirek-20150830145443 ostlund-20150908163927 mirek-20150901133459 mirek-20150901140557 |
| MOLECULE | |
| Molecule 21 | Dichloro-difluoro-methane |
| Description | Dichlorodifluoromethane is a gas that was used as a refrigerant. |
| Group | Pollution |
| Application | Industry |
| Reciprocal Net | Reciprocal Net |
| Chemspider | ChemSpider |
| INCHI | PXBRQCKWGAHEHS-UHFFFAOYSA-N |
| Wikipedia | Wikipedia |
| COMPUTATIONAL RESULTS | |
| GAMESS | * |
| NWCHEM | bwang_1-20150914113714 bwang-20150911091133 |
| PSI4 | mirek-rda-1-20150919135841 |
| HYPERCHEM | mirek-20150728180721 ostlund-20150911162038 mirek-20150830144613 mirek-20150830145357 ostlund-20150908161511 |
| MOLECULE | |
| Molecule 22 | Dichlorobiphenyl_pcb-4 |
| Description | Dichlorobiphenyl is a PCB which was found to be an industrial pollutant. |
| Group | Pollution |
| Application | Industry |
| Reciprocal Net | Reciprocal Net |
| Chemspider | ChemSpider |
| INCHI | JAYCNKDKIKZTAF-UHFFFAOYSA-N |
| Wikipedia | Wikipedia |
| COMPUTATIONAL RESULTS | |
| GAMESS | * |
| NWCHEM | * |
| PSI4 | mirek-rda-1-20150919140028 |
| HYPERCHEM | mirek-20150728180749 mirek-20150830144620 mirek-20150830145405 |
| MOLECULE | |
| Molecule 23 | Nitrophenol |
| Description | 4-Nitrophenol is a colorless to light yellow crystal with no odor but a sweet, then burning taste. |
| Group | Pollution |
| Application | Industry |
| Reciprocal Net | Reciprocal Net |
| Chemspider | ChemSpider |
| INCHI | BTJIUGUIPKRLHP-UHFFFAOYSA-N |
| Wikipedia | Wikipedia |
| COMPUTATIONAL RESULTS | |
| GAMESS | * |
| NWCHEM | bwang-20150914113720 bwang_1-20150914113754 bwang-20150911091138 bwang-20150911091202 |
| PSI4 | mirek-rda-1-20150919140359 |
| HYPERCHEM | mirek-20150728181100 ostlund-20150911162154 ostlund-20150911162753 mirek-20150830144632 mirek-20150830144839 mirek-20150830145415 mirek-20150830145603 ostlund-20150908164815 ostlund-20150908161648 |
| MOLECULE | |
| Molecule 24 | Kepone |
| Description | Kepone is a pesticide that has been banned in the US and elsewhere. |
| Group | Pollution |
| Application | Industry |
| Reciprocal Net | Reciprocal Net |
| Chemspider | ChemSpider |
| INCHI | LHHGDZSESBACKH-UHFFFAOYSA-N |
| Wikipedia | Wikipedia |
| COMPUTATIONAL RESULTS | |
| GAMESS | * |
| NWCHEM | bwang-20150914113740 bwang-20150921105133 bwang-20150911091156 |
| PSI4 | mirek-rda-1-20150919141941 |
| HYPERCHEM | mirek-20150728180921 mirek-20150830145510 ostlund-20150911162538 mirek-20150830144726 ostlund-20150908164349 |
| MOLECULE | |
| Molecule 25 | Chrysene |
| Description | Chrysene is a colorless crystalline solid used primarily in research |
| Group | Pollution |
| Application | Industry |
| Reciprocal Net | Reciprocal Net |
| Chemspider | ChemSpider |
| INCHI | WDECIBYCCFPHNR-UHFFFAOYSA-N |
| Wikipedia | Wikipedia |
| COMPUTATIONAL RESULTS | |
| GAMESS | * |
| NWCHEM | bwang-20150914113703 bwang-20150911091121 |
| PSI4 | mirek-rda-1-20150919135247 |
| HYPERCHEM | ostlund-20150911161641 mirek-20150728180545 ostlund-20150908160549 mirek-20150830144532 mirek-20150830145316 mirek-20150620164533 ostlund-20150912202108 |
| MOLECULE | |
| Molecule 26 | Phenanthrene |
| Description | Phenanthrene is one of the polycyclic aromatic hydrocarbons (PAHs). |
| Group | Pollution |
| Application | Industry |
| Reciprocal Net | Reciprocal Net |
| Chemspider | ChemSpider |
| INCHI | YNPNZTXNASCQKK-UHFFFAOYSA-N |
| Wikipedia | Wikipedia |
| COMPUTATIONAL RESULTS | |
| GAMESS | * |
| NWCHEM | bwang-20150914113800 bwang-20150911091207 |
| PSI4 | mirek-rda-1-20150920124305 |
| HYPERCHEM | mirek-20150728181128 ostlund-20150911162953 mirek-20150830144853 mirek-20150830145619 ostlund-20150908165055 |
| MOLECULE | |
| Molecule 27 | Carbon_tetrachloride |
| Description | |
| Group | Pollution |
| Application | Industry |
| Reciprocal Net | Reciprocal Net |
| Chemspider | ChemSpider |
| INCHI | VZGDMQKNWNREIO-UHFFFAOYSA-N |
| Wikipedia | Wikipedia |
| COMPUTATIONAL RESULTS | |
| GAMESS | * |
| NWCHEM | * |
| PSI4 | * |
| HYPERCHEM | * |
| MOLECULE | |
| Molecule 28 | Mirex |
| Description | Mirex is a pesticide banned in most of the world. |
| Group | Pollution |
| Application | Industry |
| Reciprocal Net | Reciprocal Net |
| Chemspider | ChemSpider |
| INCHI | GVYLCNUFSHDAAW-LDQOBNSHSA-N |
| Wikipedia | Wikipedia |
| COMPUTATIONAL RESULTS | |
| GAMESS | * |
| NWCHEM | bwang-20150914113751 |
| PSI4 | mirek-rda-1-20150919143012 |
| HYPERCHEM | mirek-20150728181049 ostlund-20150911162743 mirek-20150830144755 mirek-20150830145537 |
| MOLECULE | |
| Molecule 29 | Dichlorobiphenyl |
| Description | Dichlorobiphenyl is a PCB which was found to be an industrial pollutant. |
| Group | Pollution |
| Application | Industry |
| Reciprocal Net | Reciprocal Net |
| Chemspider | ChemSpider |
| INCHI | JAYCNKDKIKZTAF-UHFFFAOYSA-N |
| Wikipedia | Wikipedia |
| COMPUTATIONAL RESULTS | |
| GAMESS | * |
| NWCHEM | bwang-20150914113716 bwang-20150911091134 |
| PSI4 | mirek-rda-1-20150919135933 mirek-rda-1-20150919140028 |
| HYPERCHEM | mirek-20150728180735 mirek-20150728180749 ostlund-20150911162035 mirek-20150830144617 mirek-20150830144620 mirek-20150830145401 mirek-20150830145405 ostlund-20150908161505 |
| MOLECULE | |
| Molecule 30 | Tetrachlorobiphenyl |
| Description | Tetrachloro-dibenzo-p-dioxin is a PCB which was found to be an industrial pollutant. |
| Group | Pollution |
| Application | Industry |
| Reciprocal Net | Reciprocal Net |
| Chemspider | ChemSpider |
| INCHI | |
| Wikipedia | Wikipedia |
| COMPUTATIONAL RESULTS | |
| GAMESS | * |
| NWCHEM | * |
| PSI4 | * |
| HYPERCHEM | * |
| MOLECULE | |
| Molecule 31 | Acrylamide |
| Description | Acrylamide is a toxin and possible carcinogen used in water treatment. |
| Group | Pollution |
| Application | Industry |
| Reciprocal Net | Reciprocal Net |
| Chemspider | ChemSpider |
| INCHI | HRPVXLWXLXDGHG-UHFFFAOYSA-N |
| Wikipedia | Wikipedia |
| COMPUTATIONAL RESULTS | |
| GAMESS | mirek-rda-1-20150919111142 |
| NWCHEM | bwang-20150914113641 bwang-20150911091055 |
| PSI4 | mirek-rda-1-20150919133407 |
| HYPERCHEM | ostlund-20150908155707 ostlund-20150911161310 mirek-20150728180457 mirek-20150830144359 mirek-20150830145150 ostlund-20150911183144 |
| MOLECULE | |
| Molecule 32 | Dechlorane |
| Description | Dechlorane (Mirex) is a pesticide banned in most of the world. |
| Group | Pollution |
| Application | Industry |
| Reciprocal Net | Reciprocal Net |
| Chemspider | ChemSpider |
| INCHI | GVYLCNUFSHDAAW-UHFFFAOYSA-N |
| Wikipedia | Wikipedia |
| COMPUTATIONAL RESULTS | |
| GAMESS | * |
| NWCHEM | bwang-20150914113824 bwang-20150914113829 bwang-20150911091224 bwang-20150911091228 |
| PSI4 | mirek-rda-1-20150919143838 mirek-rda-1-20150919144353 |
| HYPERCHEM | ostlund-20150913113313 mirek-20150728180646 mirek-20150728180717 ostlund-20150913194437 ostlund-20150911161840 ostlund-20150911162015 mirek-20150830144557 mirek-20150830144607 mirek-20150830145342 mirek-20150830145352 ostlund-20150908161148 ostlund-20150908161359 |
| MOLECULE | |
| Molecule 33 | Dechlorane_Plus |
| Description | Dechlorane Plus is a flame retardant containing chlorine. |
| Group | Pollution |
| Application | Industry |
| Reciprocal Net | Reciprocal Net |
| Chemspider | ChemSpider |
| INCHI | UGQQAJOWXNCOPY-UHFFFAOYSA-N |
| Wikipedia | Wikipedia |
| COMPUTATIONAL RESULTS | |
| GAMESS | * |
| NWCHEM | bwang-20150914113829 bwang-20150911091228 |
| PSI4 | mirek-rda-1-20150919144353 |
| HYPERCHEM | mirek-20150728180717 ostlund-20150913194437 ostlund-20150911162015 mirek-20150830144607 mirek-20150830145352 ostlund-20150908161359 |
| MOLECULE | |
| Molecule 34 | Decachlorobiphenyl |
| Description | Decachlorobiphenyl is a PCB which was found to be an industrial pollutant. |
| Group | Pollution |
| Application | Industry |
| Reciprocal Net | Reciprocal Net |
| Chemspider | ChemSpider |
| INCHI | ONXPZLFXDMAPRO-UHFFFAOYSA-N |
| Wikipedia | Wikipedia |
| COMPUTATIONAL RESULTS | |
| GAMESS | * |
| NWCHEM | bwang-20150914113712 bwang-20150911091130 |
| PSI4 | mirek-rda-1-20150919135720 |
| HYPERCHEM | ostlund-20150911161756 mirek-20150728180636 ostlund-20150913080837 mirek-20150830144551 mirek-20150830145336 ostlund-20150908161038 |
| MOLECULE | |
| Molecule 35 | Anthracene |
| Description | Anthracene, a PAH, is a pollutant used to manufacture dyes. |
| Group | Pollution |
| Application | Industry |
| Reciprocal Net | Reciprocal Net |
| Chemspider | ChemSpider |
| INCHI | MWPLVEDNUUSJAV-UHFFFAOYSA-N |
| Wikipedia | Wikipedia |
| COMPUTATIONAL RESULTS | |
| GAMESS | * |
| NWCHEM | bwang-20150914113647 bwang-20150911091104 |
| PSI4 | mirek-rda-1-20150919134038 |
| HYPERCHEM | ostlund-20150911161408 mirek-20150728180518 ostlund-20150911231017 mirek-20150830144428 mirek-20150830145213 ostlund-20150908160112 |
| MOLECULE | |
| Molecule 36 | Carbon_Dioxide |
| Description | Carbon dioxide is one of the gases in our atmosphere, which is uniformly distributed over the earth's surface. |
| Group | Pollution |
| Application | Industry |
| Reciprocal Net | Reciprocal Net |
| Chemspider | ChemSpider |
| INCHI | CURLTUGMZLYLDI-UHFFFAOYSA-N |
| Wikipedia | Wikipedia |
| COMPUTATIONAL RESULTS | |
| GAMESS | * |
| NWCHEM | bwang-20150914113821 bwang-20150911091222 |
| PSI4 | mirek-rda-1-20150919143614 |
| HYPERCHEM | ostlund-20150911161552 ostlund-20150912141732 mirek-20150728180523 ostlund-20150908160415 mirek-20150830144520 mirek-20150830145304 |
| MOLECULE | |
| Molecule 37 | Dichlorobiphenyl_pcb-15 |
| Description | Dichlorobiphenyl is a PCB which was found to be an industrial pollutant. |
| Group | Pollution |
| Application | Industry |
| Reciprocal Net | Reciprocal Net |
| Chemspider | ChemSpider |
| INCHI | YTBRNEUEFCNVHC-UHFFFAOYSA-N |
| Wikipedia | Wikipedia |
| COMPUTATIONAL RESULTS | |
| GAMESS | * |
| NWCHEM | * |
| PSI4 | * |
| HYPERCHEM | * |
| MOLECULE | |
| Molecule 38 | Dioxin |
| Description | TCDD or 2,3,7,8-Tetrachlorodibenzo-p-dioxin is a chemical known to cause health problems |
| Group | Pollution |
| Application | Industry |
| Reciprocal Net | Reciprocal Net |
| Chemspider | ChemSpider |
| INCHI | HGUFODBRKLSHSI-UHFFFAOYSA-N |
| Wikipedia | Wikipedia |
| COMPUTATIONAL RESULTS | |
| GAMESS | * |
| NWCHEM | bwang-20150914113722 bwang-20150914113815 bwang-20150911091139 bwang-20150911091216 |
| PSI4 | mirek-rda-1-20150919140537 mirek-rda-1-20150928190114 |
| HYPERCHEM | mirek-20150728181153 ostlund-20150911163335 mirek-20150728180804 ostlund-20150911162210 mirek-20150830144637 mirek-20150830144939 mirek-20150830145420 mirek-20150830145706 ostlund-20150908161711 ostlund-20150908165651 |
| MOLECULE | |
| Molecule 39 | Tetrachloro-dibenzo-p-dioxin |
| Description | TCDD or 2,3,7,8-Tetrachlorodibenzo-p-dioxin is a chemical known to cause health problems |
| Group | Pollution |
| Application | Industry |
| Reciprocal Net | Reciprocal Net |
| Chemspider | ChemSpider |
| INCHI | DJHHDLMTUOLVHY-UHFFFAOYSA-N |
| Wikipedia | Wikipedia |
| COMPUTATIONAL RESULTS | |
| GAMESS | * |
| NWCHEM | bwang-20150914113815 bwang-20150911091216 |
| PSI4 | mirek-rda-1-20150928190114 |
| HYPERCHEM | mirek-20150728181153 ostlund-20150911163335 mirek-20150830144939 mirek-20150830145706 ostlund-20150908165651 |
Group: Agricultural
Application: Fumigants
| MOLECULE | |
| Molecule 40 | Chloromethane |
| Description | Chloromethane is a natural substance found in air, water, and soil that is toxic at high levels. |
| Group | Agricultural |
| Application | Fumigants |
| Reciprocal Net | Reciprocal Net |
| Chemspider | ChemSpider |
| INCHI | NEHMKBQYUWJMIP-UHFFFAOYSA-N |
| Wikipedia | Wikipedia |
| COMPUTATIONAL RESULTS | |
| GAMESS | * |
| NWCHEM | bwang-20150914113702 bwang-20150921105106 bwang-20150911091120 |
| PSI4 | mirek-rda-1-20150919135025 |
| HYPERCHEM | ostlund-20150911161623 ostlund-20150912192545 ostlund-20150908160523 mirek-20150830144527 mirek-20150830145311 |
| MOLECULE | |
| Molecule 41 | Dichloroethane |
| Description | 1, 2-Dichloroethane is a clear, colorless, heavy, flammable, oily liquid with a pleasant chloroform- like odor. |
| Group | Agricultural |
| Application | Fumigants |
| Reciprocal Net | Reciprocal Net |
| Chemspider | ChemSpider |
| INCHI | WSLDOOZREJYCGB-UHFFFAOYSA-N |
| Wikipedia | Wikipedia |
| COMPUTATIONAL RESULTS | |
| GAMESS | * |
| NWCHEM | * |
| PSI4 | mirek-rda-1-20150919140042 |
| HYPERCHEM | mirek-20150830144622 mirek-20150830145407 |
| MOLECULE | |
| Molecule 42 | Formic_acid |
| Description | Formic acid is a colorless liquid with a pungent and penetrating odor with a sour taste. |
| Group | Agricultural |
| Application | Fumigants |
| Reciprocal Net | Reciprocal Net |
| Chemspider | ChemSpider |
| INCHI | BDAGIHXWWSANSR-UHFFFAOYSA-N |
| Wikipedia | Wikipedia |
| COMPUTATIONAL RESULTS | |
| GAMESS | * |
| NWCHEM | bwang-20150914113729 bwang-20150911091146 |
| PSI4 | mirek-rda-1-20150919141128 |
| HYPERCHEM | ostlund-20150911162312 mirek-20150830144701 mirek-20150830145445 ostlund-20150908163932 |
| MOLECULE | |
| Molecule 43 | m-Cresol |
| Description | m-Cresol, a possible toxic carcinogen, has many applications in industry. |
| Group | Agricultural |
| Application | Fumigants |
| Reciprocal Net | Reciprocal Net |
| Chemspider | ChemSpider |
| INCHI | RLSSMJSEOOYNOY-UHFFFAOYSA-N |
| Wikipedia | Wikipedia |
| COMPUTATIONAL RESULTS | |
| GAMESS | * |
| NWCHEM | bwang-20150914113831 |
| PSI4 | mirek-rda-1-20150919144439 |
| HYPERCHEM | mirek-20150830145521 ostlund-20150911162607 mirek-20150830144737 |
| MOLECULE | |
| Molecule 44 | Phosphine |
| Description | Phosphine is an air pollutant and a natural product of swamps and sewers. |
| Group | Agricultural |
| Application | Fumigants |
| Reciprocal Net | Reciprocal Net |
| Chemspider | ChemSpider |
| INCHI | XYFCBTPGUUZFHI-UHFFFAOYSA-N |
| Wikipedia | Wikipedia |
| COMPUTATIONAL RESULTS | |
| GAMESS | * |
| NWCHEM | * |
| PSI4 | * |
| HYPERCHEM | mirek-20150830144859 mirek-20150830145622 |
| MOLECULE | |
| Molecule 45 | 2-Propynenitrile |
| Description | see Cyanogen |
| Group | Agricultural |
| Application | Fumigants |
| Reciprocal Net | Reciprocal Net |
| Chemspider | ChemSpider |
| INCHI | LNDJVIYUJOJFSO-UHFFFAOYSA-N |
| Wikipedia | Wikipedia |
| COMPUTATIONAL RESULTS | |
| GAMESS | mirek-rda-1-20150919111057 |
| NWCHEM | bwang-20150914113631 bwang-20150911091051 |
| PSI4 | mirek-rda-1-20150919133142 mirek-rda-1_1-20150924050536 |
| HYPERCHEM | mirek-20150901134305 mirek-20150901134455 ostlund-20150911163048 mirek-20150830144350 mirek-20150830145141 mirek-20150901133503 mirek-20150901140559 |
| MOLECULE | |
| Molecule 46 | Boron_trifluoride |
| Description | Boron trifluoride is a common lewis acid. It is used as a fumigant and in the magnesium industry because its anti-oxidant properties. |
| Group | Agricultural |
| Application | Fumigants |
| Reciprocal Net | Reciprocal Net |
| Chemspider | ChemSpider |
| INCHI | WTEOIRVLGSZEPR-UHFFFAOYSA-N |
| Wikipedia | Wikipedia |
| COMPUTATIONAL RESULTS | |
| GAMESS | mirek-rda-1-20150919111310 |
| NWCHEM | bwang_1-20150914113655 bwang-20150921105058 bwang_1-20150911091114 |
| PSI4 | mirek-rda-1-20150919134701 |
| HYPERCHEM | ostlund-20150911161508 ostlund-20150912102928 ostlund-20150908160258 mirek-20150830144507 mirek-20150830145253 |
| MOLECULE | |
| Molecule 47 | Cyanogen |
| Description | Cyanogen is a colorless gas with almond-like odor, which is acrid and pungent in high concentrations. |
| Group | Agricultural |
| Application | Fumigants |
| Reciprocal Net | Reciprocal Net |
| Chemspider | ChemSpider |
| INCHI | JMANVNJQNLATNU-UHFFFAOYSA-N |
| Wikipedia | Wikipedia |
| COMPUTATIONAL RESULTS | |
| GAMESS | * |
| NWCHEM | bwang-20150914113706 bwang_1-20150911091124 |
| PSI4 | mirek-rda-1-20150919135422 |
| HYPERCHEM | ostlund-20150911161653 ostlund-20150908160606 mirek-20150830144536 mirek-20150830145321 ostlund-20150912203156 |
Application: Pesticides
| MOLECULE | |
| Molecule 48 | Barium_Chloride |
| Description | Barium chloride exists as a toxic, colorless crystal. |
| Group | Agricultural |
| Application | Pesticides |
| Reciprocal Net | Reciprocal Net |
| Chemspider | ChemSpider |
| INCHI | WDIHJSXYQDMJHN-UHFFFAOYSA-L |
| Wikipedia | Wikipedia |
| COMPUTATIONAL RESULTS | |
| GAMESS | mirek-rda-1-20150919111214 |
| NWCHEM | * |
| PSI4 | mirek-rda-1-20150919134444 |
| HYPERCHEM | mirek-20150830144450 mirek-20150830145238 |
| MOLECULE | |
| Molecule 49 | Coumarin |
| Description | Coumarin is usually associated with the smell of newly-mown, sweetclover hay. It has a very sweet smell, but a very bitter taste. |
| Group | Agricultural |
| Application | Pesticides |
| Reciprocal Net | Reciprocal Net |
| Chemspider | ChemSpider |
| INCHI | ZYGHJZDHTFUPRJ-UHFFFAOYSA-N |
| Wikipedia | Wikipedia |
| COMPUTATIONAL RESULTS | |
| GAMESS | * |
| NWCHEM | bwang-20150914113705 bwang-20150911091123 |
| PSI4 | mirek-rda-1-20150919135406 |
| HYPERCHEM | ostlund-20150911161648 ostlund-20150908160602 mirek-20150830144535 mirek-20150830145319 ostlund-20150912203145 |
| MOLECULE | |
| Molecule 50 | Camphor |
| Description | Camphor is a component in many analgesic, sore muscle, and chest rubs and in natural cough suppressants. |
| Group | Agricultural |
| Application | Pesticides |
| Reciprocal Net | Reciprocal Net |
| Chemspider | ChemSpider |
| INCHI | DSSYKIVIOFKYAU-XCBNKYQSSA-N |
| Wikipedia | Wikipedia |
| COMPUTATIONAL RESULTS | |
| GAMESS | * |
| NWCHEM | bwang-20150914113656 bwang-20150911091115 |
| PSI4 | mirek-rda-1-20150919134822 |
| HYPERCHEM | ostlund-20150911161518 ostlund-20150908160314 ostlund-20150912112707 mirek-20150830144513 mirek-20150830145258 |
| MOLECULE | |
| Molecule 51 | 2-Acetylaminofluorene |
| Description | 2-Acetylaminofluorene is white-colored solid, man-made chemical compound used in medicines and fabric dyes. |
| Group | Agricultural |
| Application | Pesticides |
| Reciprocal Net | Reciprocal Net |
| Chemspider | ChemSpider |
| INCHI | CZIHNRWJTSTCEX-UHFFFAOYSA-N |
| Wikipedia | Wikipedia |
| COMPUTATIONAL RESULTS | |
| GAMESS | * |
| NWCHEM | * |
| PSI4 | mirek-rda-1-20150919133134 |
| HYPERCHEM | mirek-20150901134257 mirek-20150901134453 mirek-20150830144347 mirek-20150830145139 mirek-20150901133459 mirek-20150901140557 |
| MOLECULE | |
| Molecule 52 | Phosphorus_pentachloride |
| Description | Phosphorus pentachloride is a small inorganic chemical. |
| Group | Agricultural |
| Application | Pesticides |
| Reciprocal Net | Reciprocal Net |
| Chemspider | ChemSpider |
| INCHI | UHZYTMXLRWXGPK-UHFFFAOYSA-N |
| Wikipedia | Wikipedia |
| COMPUTATIONAL RESULTS | |
| GAMESS | * |
| NWCHEM | bwang-20150914113802 bwang-20150911091209 |
| PSI4 | * |
| HYPERCHEM | ostlund-20150911162958 mirek-20150830144901 mirek-20150830145624 ostlund-20150908165138 |
| MOLECULE | |
| Molecule 53 | Arsenic |
| Description | Arsenic is a brittle greyish crystalline solid. |
| Group | Agricultural |
| Application | Pesticides |
| Reciprocal Net | Reciprocal Net |
| Chemspider | ChemSpider |
| INCHI | RQNWIZPPADIBDY-UHFFFAOYSA-N |
| Wikipedia | Wikipedia |
| COMPUTATIONAL RESULTS | |
| GAMESS | mirek-rda-1-20150919111205 |
| NWCHEM | * |
| PSI4 | * |
| HYPERCHEM | mirek-20150830144437 mirek-20150830145220 |
| MOLECULE | |
| Molecule 54 | Benzene |
| Description | Benzene is an air-borne hydrocarbon that is produced by burning natural products. |
| Group | Agricultural |
| Application | Pesticides |
| Reciprocal Net | Reciprocal Net |
| Chemspider | ChemSpider |
| INCHI | UHOVQNZJYSORNB-UHFFFAOYSA-N |
| Wikipedia | Wikipedia |
| COMPUTATIONAL RESULTS | |
| GAMESS | mirek-rda-1-20150919111232 |
| NWCHEM | bwang-20150914113652 bwang-20150702115627 bwang-20150911091111 |
| PSI4 | mirek-rda-1-20150919134456 |
| HYPERCHEM | ostlund-20150912094036 ostlund-20150911161451 mirek-20150924005954 ostlund-20150908160231 jbloom-20150625155625 jbloom-20150518122015 jbloom-20150612155225 mirek-20150830144453 mirek-20150621224152 mirek-20150830145240 |
| MOLECULE | |
| Molecule 55 | Methyl_benzoate |
| Description | Methyl benzoate is a colorless to slightly yellow, oily fragrant liquid. |
| Group | Agricultural |
| Application | Pesticides |
| Reciprocal Net | Reciprocal Net |
| Chemspider | ChemSpider |
| INCHI | QPJVMBTYPHYUOC-UHFFFAOYSA-N |
| Wikipedia | Wikipedia |
| COMPUTATIONAL RESULTS | |
| GAMESS | * |
| NWCHEM | * |
| PSI4 | * |
| HYPERCHEM | * |
| MOLECULE | |
| Molecule 56 | Acetonitrile |
| Description | Methyl cyanide, also known as Acetonitrile, is used for the preparation of pharmaceuticals. |
| Group | Agricultural |
| Application | Pesticides |
| Reciprocal Net | Reciprocal Net |
| Chemspider | ChemSpider |
| INCHI | WEVYAHXRMPXWCK-UHFFFAOYSA-N |
| Wikipedia | Wikipedia |
| COMPUTATIONAL RESULTS | |
| GAMESS | mirek-rda-1-20150919111120 |
| NWCHEM | bwang-20150914113640 bwang_1-20150911091054 |
| PSI4 | mirek-rda-1-20150919133347 |
| HYPERCHEM | ostlund-20150908155647 ostlund-20150911161250 mirek-20150830144358 mirek-20150830145148 ostlund-20150911181820 |
| MOLECULE | |
| Molecule 57 | Strychnine |
| Description | Strychnine is so poisonous that only 0.35 grams will kill an adult. |
| Group | Agricultural |
| Application | Pesticides |
| Reciprocal Net | Reciprocal Net |
| Chemspider | ChemSpider |
| INCHI | QMGVPVSNSZLJIA-FVWCLLPLSA-N |
| Wikipedia | Wikipedia |
| COMPUTATIONAL RESULTS | |
| GAMESS | * |
| NWCHEM | bwang-20150914113812 bwang-20150911091213 |
| PSI4 | mirek-rda-1-20150928185937 |
| HYPERCHEM | ostlund-20150911163314 mirek-20150830144932 mirek-20150830145659 mirek-20150620164911 ostlund-20150908165622 |
| MOLECULE | |
| Molecule 58 | Dinitrophenol |
| Description | 2,4-Dinitrophenol is the most important of dinitrophenol's six possible isomers, resembling a yellow sand-like crystalline solid |
| Group | Agricultural |
| Application | Pesticides |
| Reciprocal Net | Reciprocal Net |
| Chemspider | ChemSpider |
| INCHI | UFBJCMHMOXMLKC-UHFFFAOYSA-N |
| Wikipedia | Wikipedia |
| COMPUTATIONAL RESULTS | |
| GAMESS | * |
| NWCHEM | bwang-20150914113720 bwang-20150911091138 |
| PSI4 | mirek-rda-1-20150919140359 |
| HYPERCHEM | ostlund-20150911162154 mirek-20150830144632 mirek-20150830145415 ostlund-20150908161648 |
| MOLECULE | |
| Molecule 59 | Phosgene |
| Description | Phosgene is a colorless, nonflammable gas at room temperature and a colorless, fuming liquid below 47F. |
| Group | Agricultural |
| Application | Pesticides |
| Reciprocal Net | Reciprocal Net |
| Chemspider | ChemSpider |
| INCHI | YGYAWVDWMABLBF-UHFFFAOYSA-N |
| Wikipedia | Wikipedia |
| COMPUTATIONAL RESULTS | |
| GAMESS | * |
| NWCHEM | bwang-20150914113801 bwang-20150911091208 |
| PSI4 | mirek-rda-1-20150920144221 mirek-rda-1-20150920124310 |
| HYPERCHEM | ostlund-20150911162955 mirek-20150830144858 mirek-20150830145620 |
Application: Herbicides
| MOLECULE | |
| Molecule 60 | p-Cresol |
| Description | P-Cresol has a phenolic odor and is slightly soluble in water. |
| Group | Agricultural |
| Application | Herbicides |
| Reciprocal Net | Reciprocal Net |
| Chemspider | ChemSpider |
| INCHI | IWDCLRJOBJJRNH-UHFFFAOYSA-N |
| Wikipedia | Wikipedia |
| COMPUTATIONAL RESULTS | |
| GAMESS | * |
| NWCHEM | bwang-20150914113837 bwang-20150911091242 |
| PSI4 | mirek-rda-1-20150920103308 |
| HYPERCHEM | ostlund-20150911162934 mirek-20150830144847 mirek-20150830145611 ostlund-20150908165028 |
| MOLECULE | |
| Molecule 61 | Mecoprop |
| Description | Mecoprop is a selective hormone type phenoxy herbicide used for the selective control of surface creeping weeds. |
| Group | Agricultural |
| Application | Herbicides |
| Reciprocal Net | Reciprocal Net |
| Chemspider | ChemSpider |
| INCHI | WNTGYJSOUMFZEP-UHFFFAOYSA-N |
| Wikipedia | Wikipedia |
| COMPUTATIONAL RESULTS | |
| GAMESS | * |
| NWCHEM | bwang-20150914113746 |
| PSI4 | mirek-rda-1-20150919142443 |
| HYPERCHEM | ostlund-20150911162619 mirek-20150830144741 mirek-20150830145525 ostlund-20150908164527 |
| MOLECULE | |
| Molecule 62 | Prometone |
| Description | Prometone is a colorless powder or a white crystalline solid used as non-selective herbicide. |
| Group | Agricultural |
| Application | Herbicides |
| Reciprocal Net | Reciprocal Net |
| Chemspider | ChemSpider |
| INCHI | ISEUFVQQFVOBCY-UHFFFAOYSA-N |
| Wikipedia | Wikipedia |
| COMPUTATIONAL RESULTS | |
| GAMESS | * |
| NWCHEM | bwang-20150914113804 bwang-20150911091210 |
| PSI4 | mirek-rda-1-20150923030056 |
| HYPERCHEM | ostlund-20150911163046 mirek-20150830144911 mirek-20150830145635 ostlund-20150908165241 |
| MOLECULE | |
| Molecule 63 | Juglone |
| Description | Juglone is used as a natural herbicide. |
| Group | Agricultural |
| Application | Herbicides |
| Reciprocal Net | Reciprocal Net |
| Chemspider | ChemSpider |
| INCHI | KQPYUDDGWXQXHS-UHFFFAOYSA-N |
| Wikipedia | Wikipedia |
| COMPUTATIONAL RESULTS | |
| GAMESS | * |
| NWCHEM | bwang-20150914113738 bwang-20150911091154 |
| PSI4 | mirek-rda-1-20150919141747 |
| HYPERCHEM | mirek-20150830145505 ostlund-20150911162458 mirek-20150830144721 ostlund-20150908164249 |
| MOLECULE | |
| Molecule 64 | Diuron |
| Description | Diuron is a substituted urea herbicide. |
| Group | Agricultural |
| Application | Herbicides |
| Reciprocal Net | Reciprocal Net |
| Chemspider | ChemSpider |
| INCHI | XMTQQYYKAHVGBJ-UHFFFAOYSA-N |
| Wikipedia | Wikipedia |
| COMPUTATIONAL RESULTS | |
| GAMESS | * |
| NWCHEM | bwang-20150914113724 bwang-20150911091141 |
| PSI4 | mirek-rda-1-20150919140705 |
| HYPERCHEM | ostlund-20150911162223 mirek-20150830144642 mirek-20150830145425 ostlund-20150908161729 |
| MOLECULE | |
| Molecule 65 | Dicamba |
| Description | Dicamba is part of many broadband herbicides. |
| Group | Agricultural |
| Application | Herbicides |
| Reciprocal Net | Reciprocal Net |
| Chemspider | ChemSpider |
| INCHI | IWEDIXLBFLAXBO-UHFFFAOYSA-N |
| Wikipedia | Wikipedia |
| COMPUTATIONAL RESULTS | |
| GAMESS | * |
| NWCHEM | bwang-20150914113714 bwang-20150911091132 |
| PSI4 | mirek-rda-1-20150919135833 |
| HYPERCHEM | ostlund-20150911162025 mirek-20150830144611 mirek-20150830145356 |
| MOLECULE | |
| Molecule 66 | Amidox |
| Description | 2,4-Dichlorophenoxyacetic Acid is a widely used herbicide. |
| Group | Agricultural |
| Application | Herbicides |
| Reciprocal Net | Reciprocal Net |
| Chemspider | ChemSpider |
| INCHI | OVSKIKFHRZPJSS-UHFFFAOYSA-N |
| Wikipedia | Wikipedia |
| COMPUTATIONAL RESULTS | |
| GAMESS | * |
| NWCHEM | bwang-20150914113645 bwang-20150911091059 |
| PSI4 | mirek-rda-1-20150919133845 |
| HYPERCHEM | ostlund-20150911161358 ostlund-20150911225449 mirek-20150830144412 mirek-20150830145200 ostlund-20150908160055 |
| MOLECULE | |
| Molecule 67 | p-Benzoquinone |
| Description | p-Benzoquinone can be highly toxic and fatal if swallowed, inhaled or absorbed through the skin. |
| Group | Agricultural |
| Application | Herbicides |
| Reciprocal Net | Reciprocal Net |
| Chemspider | ChemSpider |
| INCHI | AZQWKYJCGOJGHM-UHFFFAOYSA-N |
| Wikipedia | Wikipedia |
| COMPUTATIONAL RESULTS | |
| GAMESS | * |
| NWCHEM | * |
| PSI4 | * |
| HYPERCHEM | * |
Application: Fungicides
| MOLECULE | |
| Molecule 68 | Aspirochlorine |
| Description | Aspirochlorine is a natural product derived from glycine. |
| Group | Agricultural |
| Application | Fungicides |
| Reciprocal Net | Reciprocal Net |
| Chemspider | ChemSpider |
| INCHI | XMFSSFONDVHNFO-YGOYTEALSA-N |
| Wikipedia | Wikipedia |
| COMPUTATIONAL RESULTS | |
| GAMESS | * |
| NWCHEM | bwang-20150914113651 bwang-20150911091110 |
| PSI4 | mirek-rda-1-20150919134438 |
| HYPERCHEM | ostlund-20150912094003 ostlund-20150911161447 mirek-20150830144446 mirek-20150830145230 |
| MOLECULE | |
| Molecule 69 | Cyclopropane_carboxylic_acid |
| Description | Cyclopropanecarboxylic acid is a clear liquid used in organic synthesis. |
| Group | Agricultural |
| Application | Fungicides |
| Reciprocal Net | Reciprocal Net |
| Chemspider | ChemSpider |
| INCHI | YMGUBTXCNDTFJI-UHFFFAOYSA-N |
| Wikipedia | Wikipedia |
| COMPUTATIONAL RESULTS | |
| GAMESS | * |
| NWCHEM | bwang-20150914113707 bwang-20150911091126 |
| PSI4 | * |
| HYPERCHEM | ostlund-20150911161700 ostlund-20150908160619 mirek-20150830144540 mirek-20150830145326 ostlund-20150912204512 |
| MOLECULE | |
| Molecule 70 | Aspartic_acid |
| Description | Aspartate is a nonessential amino acid that is produced in the liver. |
| Group | Agricultural |
| Application | Fungicides |
| Reciprocal Net | Reciprocal Net |
| Chemspider | ChemSpider |
| INCHI | CKLJMWTZIZZHCS-REOHCLBHSA-N |
| Wikipedia | Wikipedia |
| COMPUTATIONAL RESULTS | |
| GAMESS | * |
| NWCHEM | bwang-20150914113649 bwang-20150911091105 |
| PSI4 | mirek-rda-1-20150919134143 |
| HYPERCHEM | ostlund-20150911161413 ostlund-20150911233152 mirek-20150830144440 mirek-20150830145223 ostlund-20150908160120 |
| MOLECULE | |
| Molecule 71 | Alpha-Aminobutyric_acid |
| Description | Aminobutyric acid (ABA) is a non-protein amino acid that can protect certain plants from pathogens. |
| Group | Agricultural |
| Application | Fungicides |
| Reciprocal Net | Reciprocal Net |
| Chemspider | ChemSpider |
| INCHI | QWCKQJZIFLGMSD-UHFFFAOYSA-N |
| Wikipedia | Wikipedia |
| COMPUTATIONAL RESULTS | |
| GAMESS | * |
| NWCHEM | bwang-20150914113644 bwang-20150911091058 |
| PSI4 | mirek-rda-1-20150919133718 |
| HYPERCHEM | ostlund-20150911161346 ostlund-20150911222432 mirek-20150830144408 mirek-20150830145157 |
| MOLECULE | |
| Molecule 72 | Beta-Aminoisobutyric_acid |
| Description | Aminoisobutyric acid monohydrate is a non-protein amino acid, which posses an antifungal activity. |
| Group | Agricultural |
| Application | Fungicides |
| Reciprocal Net | Reciprocal Net |
| Chemspider | ChemSpider |
| INCHI | QCHPKSFMDHPSNR-UHFFFAOYSA-N |
| Wikipedia | Wikipedia |
| COMPUTATIONAL RESULTS | |
| GAMESS | * |
| NWCHEM | bwang-20150914113655 bwang-20150911091114 |
| PSI4 | mirek-rda-1-20150919134615 |
| HYPERCHEM | ostlund-20150911161506 ostlund-20150912102922 ostlund-20150908160254 mirek-20150830144500 mirek-20150830145247 |
| MOLECULE | |
| Molecule 73 | Benzoic_acid |
| Description | Benzoic acid occurs as white needle shaped crystals found naturally in gum benzoin. |
| Group | Agricultural |
| Application | Fungicides |
| Reciprocal Net | Reciprocal Net |
| Chemspider | ChemSpider |
| INCHI | WPYMKLBDIGXBTP-UHFFFAOYSA-N |
| Wikipedia | Wikipedia |
| COMPUTATIONAL RESULTS | |
| GAMESS | mirek-rda-1-20150919111252 |
| NWCHEM | bwang-20150914113653 bwang-20150911091112 |
| PSI4 | mirek-rda-1-20150919134525 |
| HYPERCHEM | ostlund-20150912094801 ostlund-20150911161458 ostlund-20150908160238 mirek-20150830144455 mirek-20150830145243 |
| MOLECULE | |
| Molecule 74 | Captan |
| Description | Captan is a General Use Pesticide (GUP). |
| Group | Agricultural |
| Application | Fungicides |
| Reciprocal Net | Reciprocal Net |
| Chemspider | ChemSpider |
| INCHI | LDVVMCZRFWMZSG-UHFFFAOYSA-N |
| Wikipedia | Wikipedia |
| COMPUTATIONAL RESULTS | |
| GAMESS | * |
| NWCHEM | bwang-20150914113659 bwang-20150911091117 |
| PSI4 | * |
| HYPERCHEM | ostlund-20150911161549 ostlund-20150912141726 mirek-20150830144518 mirek-20150830145303 |
| MOLECULE | |
| Molecule 75 | Calcium_Sulfide |
| Description | Calcium sulfide has an unpleasant smell like rotten egg. |
| Group | Agricultural |
| Application | Fungicides |
| Reciprocal Net | Reciprocal Net |
| Chemspider | ChemSpider |
| INCHI | AGVJBLHVMNHENQ-UHFFFAOYSA-N |
| Wikipedia | Wikipedia |
| COMPUTATIONAL RESULTS | |
| GAMESS | mirek-rda-1-20150919111314 |
| NWCHEM | * |
| PSI4 | mirek-rda-1-20150919134704 |
| HYPERCHEM | mirek-20150830144509 mirek-20150830145254 |
| MOLECULE | |
| Molecule 76 | Acetic_acid |
| Description | Acetic acid is the compound responsible for the pungent characteristic odor and sour taste of vinegar. |
| Group | Agricultural |
| Application | Fungicides |
| Reciprocal Net | Reciprocal Net |
| Chemspider | ChemSpider |
| INCHI | QTBSBXVTEAMEQO-UHFFFAOYSA-N |
| Wikipedia | Wikipedia |
| COMPUTATIONAL RESULTS | |
| GAMESS | mirek-rda-1-20150919111112 |
| NWCHEM | bwang-20150908110407 bwang_1-20150914113639 bwang-20150911091054 |
| PSI4 | mirek-rda-1-20150919133336 |
| HYPERCHEM | ostlund-20150908155636 ostlund-20150911161247 mirek-20150830144356 mirek-20150830145146 ostlund-20150911181803 |
| MOLECULE | |
| Molecule 77 | Ethanoic_acid |
| Description | Acetic acid is the compound responsible for the pungent characteristic odor and sour taste of vinegar. |
| Group | Agricultural |
| Application | Fungicides |
| Reciprocal Net | Reciprocal Net |
| Chemspider | ChemSpider |
| INCHI | QTBSBXVTEAMEQO-UHFFFAOYSA-N |
| Wikipedia | Wikipedia |
| COMPUTATIONAL RESULTS | |
| GAMESS | * |
| NWCHEM | bwang-20150914113727 bwang-20150911091144 |
| PSI4 | mirek-rda-1-20150919140949 |
| HYPERCHEM | mirek-20150830144655 ostlund-20150911162258 mirek-20150830145439 ostlund-20150908163910 |
| MOLECULE | |
| Molecule 78 | Cyclohexane |
| Description | Cyclohexane is a six-membered ring that is a naturally occuring hydrocarbon., Cyclohexane is a naturally occurring hydrocarbon. |
| Group | Agricultural |
| Application | Fungicides |
| Reciprocal Net | Reciprocal Net |
| Chemspider | ChemSpider |
| INCHI | XDTMQSROBMDMFD-UHFFFAOYSA-N |
| Wikipedia | Wikipedia |
| COMPUTATIONAL RESULTS | |
| GAMESS | * |
| NWCHEM | bwang_1-20150914113706 bwang-20150911091125 |
| PSI4 | mirek-rda-1-20150919135504 |
| HYPERCHEM | ostlund-20150911161657 ostlund-20150908160613 mirek-20150830144538 mirek-20150830145324 ostlund-20150912203436 |
Application: Fertilizers
| MOLECULE | |
| Molecule 79 | Apatite |
| Description | Anhydrite is the dehydrated form of the mineral Gypsum. |
| Group | Agricultural |
| Application | Fertilizers |
| Reciprocal Net | Reciprocal Net |
| Chemspider | ChemSpider |
| INCHI | Anhydrite1.mol |
| Wikipedia | Wikipedia |
| COMPUTATIONAL RESULTS | |
| GAMESS | mirek-rda-1-20150919111154 |
| NWCHEM | * |
| PSI4 | mirek-rda-1-20150919134052 |
| HYPERCHEM | mirek-20150830144435 mirek-20150830145218 |
| MOLECULE | |
| Molecule 80 | Niter |
| Description | Niter has several uses, from a fertilizer to a reverse aphrodisiac. |
| Group | Agricultural |
| Application | Fertilizers |
| Reciprocal Net | Reciprocal Net |
| Chemspider | ChemSpider |
| INCHI | FGIUAXJPYTZDNR-UHFFFAOYSA-N |
| Wikipedia | Wikipedia |
| COMPUTATIONAL RESULTS | |
| GAMESS | * |
| NWCHEM | * |
| PSI4 | * |
| HYPERCHEM | mirek-20150830144827 mirek-20150830145554 |
| MOLECULE | |
| Molecule 81 | Nitric_Acid |
| Description | Nitric acid is a strong monobasic acid and an oxidizing agent, which is characterized by a colorless, yellow, or red liquid. |
| Group | Agricultural |
| Application | Fertilizers |
| Reciprocal Net | Reciprocal Net |
| Chemspider | ChemSpider |
| INCHI | GRYLNZFGIOXLOG-UHFFFAOYSA-N |
| Wikipedia | Wikipedia |
| COMPUTATIONAL RESULTS | |
| GAMESS | * |
| NWCHEM | bwang-20150914113753 bwang-20150921105139 bwang-20150911091201 |
| PSI4 | * |
| HYPERCHEM | ostlund-20150911162746 mirek-20150830144835 mirek-20150830145558 |
| MOLECULE | |
| Molecule 82 | Sulfuric_Acid |
| Description | H2SO4 is a dense, colorless, oily, corrosive liquid. |
| Group | Agricultural |
| Application | Fertilizers |
| Reciprocal Net | Reciprocal Net |
| Chemspider | ChemSpider |
| INCHI | QAOWNCQODCNURD-UHFFFAOYSA-N |
| Wikipedia | Wikipedia |
| COMPUTATIONAL RESULTS | |
| GAMESS | * |
| NWCHEM | bwang-20150914113814 bwang-20150911091215 |
| PSI4 | mirek-rda-1-20150928185954 |
| HYPERCHEM | ostlund-20150911163317 mirek-20150830144935 mirek-20150830145701 ostlund-20150908165628 |
| MOLECULE | |
| Molecule 83 | Anhydrite |
| Description | Anhydrite is the dehydrated form of the mineral Gypsum |
| Group | Agricultural |
| Application | Fertilizers |
| Reciprocal Net | Reciprocal Net |
| Chemspider | ChemSpider |
| INCHI | OSGAYBCDTDRGGQ-UHFFFAOYSA-L |
| Wikipedia | Wikipedia |
| COMPUTATIONAL RESULTS | |
| GAMESS | mirek-rda-1-20150919111148 mirek-rda-1-20150919111150 |
| NWCHEM | * |
| PSI4 | mirek-rda-1-20150919133855 mirek-rda-1-20150919133905 |
| HYPERCHEM | mirek-20150830144422 mirek-20150830144424 mirek-20150830145207 mirek-20150830145209 |
| MOLECULE | |
| Molecule 84 | Urea_nitrate |
| Description | Urea nitrate is a loose compound of urea, the diamide of carbonic acid, and nitrate. |
| Group | Agricultural |
| Application | Fertilizers |
| Reciprocal Net | Reciprocal Net |
| Chemspider | ChemSpider |
| INCHI | AYTGUZPQPXGYFS-UHFFFAOYSA-N |
| Wikipedia | Wikipedia |
| COMPUTATIONAL RESULTS | |
| GAMESS | * |
| NWCHEM | * |
| PSI4 | mirek-rda-1-20150928190541 |
| HYPERCHEM | mirek-20150830145001 mirek-20150830145729 |
| MOLECULE | |
| Molecule 85 | Epsomite |
| Description | Epsomite, known as the epsom salt, was created for medicinal purposes. |
| Group | Agricultural |
| Application | Fertilizers |
| Reciprocal Net | Reciprocal Net |
| Chemspider | ChemSpider |
| INCHI | WRUGWIBCXHJTDG-UHFFFAOYSA-L |
| Wikipedia | Wikipedia |
| COMPUTATIONAL RESULTS | |
| GAMESS | * |
| NWCHEM | * |
| PSI4 | mirek-rda-1-20150919140936 |
| HYPERCHEM | mirek-20150830144653 mirek-20150830145437 |
| MOLECULE | |
| Molecule 86 | Amonium_Ion |
| Description | Ammonium is an important ion in the fertilizer industry. |
| Group | Agricultural |
| Application | Fertilizers |
| Reciprocal Net | Reciprocal Net |
| Chemspider | ChemSpider |
| INCHI | QGZKDVFQNNGYKY-UHFFFAOYSA-O |
| Wikipedia | Wikipedia |
| COMPUTATIONAL RESULTS | |
| GAMESS | * |
| NWCHEM | * |
| PSI4 | * |
| HYPERCHEM | * |
| MOLECULE | |
| Molecule 87 | Nitrate_Ion |
| Description | Nitrates are used as fertilizers. |
| Group | Agricultural |
| Application | Fertilizers |
| Reciprocal Net | Reciprocal Net |
| Chemspider | ChemSpider |
| INCHI | NHNBFGGVMKEFGY-UHFFFAOYSA-N |
| Wikipedia | Wikipedia |
| COMPUTATIONAL RESULTS | |
| GAMESS | * |
| NWCHEM | * |
| PSI4 | * |
| HYPERCHEM | mirek-20150830144831 mirek-20150830145556 |
Application: Insecticides
| MOLECULE | |
| Molecule 88 | Tridecane |
| Description | Tridecane is one of the major chemicals secreted from some insects as a defense against predators. |
| Group | Agricultural |
| Application | Insecticides |
| Reciprocal Net | Reciprocal Net |
| Chemspider | ChemSpider |
| INCHI | IIYFAKIEWZDVMP-UHFFFAOYSA-N |
| Wikipedia | Wikipedia |
| COMPUTATIONAL RESULTS | |
| GAMESS | * |
| NWCHEM | bwang-20150914113820 bwang-20150911091221 |
| PSI4 | mirek-rda-1-20150928190526 |
| HYPERCHEM | ostlund-20150911163454 mirek-20150830144957 mirek-20150830145724 |
| MOLECULE | |
| Molecule 89 | Thiourea |
| Description | Thiourea is a stable colorless crystal and is used as a chemical catalyst. |
| Group | Agricultural |
| Application | Insecticides |
| Reciprocal Net | Reciprocal Net |
| Chemspider | ChemSpider |
| INCHI | UMGDCJDMYOKAJW-UHFFFAOYSA-N |
| Wikipedia | Wikipedia |
| COMPUTATIONAL RESULTS | |
| GAMESS | * |
| NWCHEM | bwang-20150914113816 bwang-20150911091217 |
| PSI4 | mirek-rda-1-20150928190122 |
| HYPERCHEM | ostlund-20150911163339 mirek-20150830144941 mirek-20150830145708 ostlund-20150908165656 |
| MOLECULE | |
| Molecule 90 | Rotenone |
| Description | Rotenone is a natural substance that has been used as crop insecticide and as a fish control agent. |
| Group | Agricultural |
| Application | Insecticides |
| Reciprocal Net | Reciprocal Net |
| Chemspider | ChemSpider |
| INCHI | JUVIOZPCNVVQFO-HBGVWJBISA-N |
| Wikipedia | Wikipedia |
| COMPUTATIONAL RESULTS | |
| GAMESS | * |
| NWCHEM | bwang-20150914113808 |
| PSI4 | mirek-rda-1-20150919143604 mirek-rda-1-20150923030551 |
| HYPERCHEM | ostlund-20150908165437 ostlund-20150911163155 mirek-20150830144923 mirek-20150830145649 |
| MOLECULE | |
| Molecule 91 | Lauric_acid |
| Description | Lauric acid is found in vegetable oils such as cinnamon oil, butter, coconut oil, and palm oil. |
| Group | Agricultural |
| Application | Insecticides |
| Reciprocal Net | Reciprocal Net |
| Chemspider | ChemSpider |
| INCHI | POULHZVOKOAJMA-UHFFFAOYSA-N |
| Wikipedia | Wikipedia |
| COMPUTATIONAL RESULTS | |
| GAMESS | * |
| NWCHEM | bwang-20150914113742 bwang-20150911091158 |
| PSI4 | mirek-rda-1-20150919142207 |
| HYPERCHEM | mirek-20150830145515 ostlund-20150911162551 mirek-20150830144731 ostlund-20150908164407 |
| MOLECULE | |
| Molecule 92 | Borax |
| Description | Borax is an industrially important mineral and a boron source. |
| Group | Agricultural |
| Application | Insecticides |
| Reciprocal Net | Reciprocal Net |
| Chemspider | ChemSpider |
| INCHI | CDMADVZSLOHIFP-UHFFFAOYSA-N |
| Wikipedia | Wikipedia |
| COMPUTATIONAL RESULTS | |
| GAMESS | * |
| NWCHEM | * |
| PSI4 | mirek-rda-1-20150919134656 |
| HYPERCHEM | mirek-20150830144504 mirek-20150830145252 |
| MOLECULE | |
| Molecule 93 | n-Pentacosane |
| Description | Pentacosane is a cuticular hydrocarbon found in most insects. |
| Group | Agricultural |
| Application | Insecticides |
| Reciprocal Net | Reciprocal Net |
| Chemspider | ChemSpider |
| INCHI | YKNWIILGEFFOPE-UHFFFAOYSA-N |
| Wikipedia | Wikipedia |
| COMPUTATIONAL RESULTS | |
| GAMESS | * |
| NWCHEM | bwang-20150914113835 bwang-20150911091240 |
| PSI4 | mirek-rda-1-20150920103225 |
| HYPERCHEM | ostlund-20150911162855 mirek-20150830144808 mirek-20150830145550 ostlund-20150908164931 |