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TOXCAST PHASE I: US EPA ToxCast list - phase I The US EPA's ToxCast program aims to address concerns over animal use and the thousands of environmental chemicals lacking toxicity data by screening and prioritizing chemicals for potential human toxicity using in vitro assays and in silico approaches. During Phase I, 309 environmental chemicals (mostly pesticides were screened) using 500 in vitro assays 1 (309 chemicals) download  excel file 
CASEINECSChemical NameSMILES
10043-35-3 233-139-2Boric AcidOB(O)O
1007-28-9 Atrazine-DesisopropylCCNc1nc(N)nc(Cl)n1
100784-20-1 600-130-31h-Pyrazole-4-Carboxylic Acid, 3-Chloro-5-[[[[(4,6-Dimethoxy-2-Pyrimidinyl)Amino]Carbonyl]Amino]Sulfonyl]-1-Methyl-, Methyl EsterCOC(=O)c1c(Cl)nn(C)c1S(=O)(=O)NC(=O)Nc2nc(OC)cc(OC)n2
101-05-3 202-910-5AnilazineClc1ccccc1Nc2nc(Cl)nc(Cl)n2
101-10-0 202-915-2Propanoic Acid, 2-(3-Chlorophenoxy)-CC(Oc1cccc(Cl)c1)C(=O)O
101-21-3 202-925-7ChlorprophamCC(C)OC(=O)Nc1cccc(Cl)c1
101200-48-0 600-172-2Benzoic Acid, 2-[[[[(4-Methoxy-6-Methyl-1,3,5-Triazin-2-Yl)Methylamino]Carbonyl]Amino]Sulfonyl]-, Methyl EsterCOC(=O)c1ccccc1S(=O)(=O)NC(=O)N(C)c2nc(C)nc(OC)n2
10265-92-6 233-606-0Phosphoramidothioic Acid, O,S-Dimethyl EsterCOP(=O)(N)SC
103361-09-7 600-425-71h-Isoindole-1,3(2h)-Dione, 2-[7-Fluoro-3,4-Dihydro-3-Oxo-4-(2-Propyn-1-Yl)-2h-1,4-Benzoxazin-6-Yl]-4,5,6,7-Tetrahydro-Fc1cc2OCC(=O)N(CC#C)c2cc1N3C(=O)C4=C(CCCC4)C3=O
104098-48-8 600-521-93-Pyridinecarboxylic Acid, 2-[4,5-Dihydro-4-Methyl-4-(1-Methylethyl)-5-Oxo-1h-Imidazol-2-Yl]-5-Methyl-CC(C)C1(C)N=C(NC1=O)c2ncc(C)cc2C(=O)O
104206-82-8 600-533-41,3-Cyclohexanedione, 2-[4-(Methylsulfonyl)-2-Nitrobenzoyl]-CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c(c1)[N+](=O)[O-]
10453-86-8 233-940-7Cyclopropanecarboxylic Acid, 2,2-Dimethyl-3-(2-Methyl-1-Propen-1-Yl)-, [5-(Phenylmethyl)-3-Furanyl]Methyl EsterCC(=CC1C(C(=O)OCc2coc(Cc3ccccc3)c2)C1(C)C)C
105512-06-9 600-662-6Clodinafop-PropargylC[C@@H](Oc1ccc(Oc2ncc(Cl)cc2F)cc1)C(=O)OCC#C
109-86-4 203-713-7Ethanol, 2-Methoxy-COCCO
110488-70-5 600-969-52-Propen-1-One, 3-(4-Chlorophenyl)-3-(3,4-Dimethoxyphenyl)-1-(4-Morpholinyl)-COc1ccc(cc1OC)C(=CC(=O)N2CCOCC2)c3ccc(Cl)cc3
111812-58-9 601-123-8Benzoic Acid, 4-[[[[(1,3-Dimethyl-5-Phenoxy-1h-Pyrazol-4-Yl)Methylene]Amino]Oxy]Methyl]-, 1,1-Dimethylethyl EsterCc1nn(C)c(Oc2ccccc2)c1C=NOCc3ccc(cc3)C(=O)OC(C)(C)C
111988-49-9 601-147-9Cyanamide, N-[3-[(6-Chloro-3-Pyridinyl)Methyl]-2-Thiazolidinylidene]-, [N(Z)]-Clc1ccc(CN2CCS/C/2=N\C#N)cn1
112281-77-3 1h-1,2,4-Triazole, 1-[2-(2,4-Dichlorophenyl)-3-(1,1,2,2-Tetrafluoroethoxy)Propyl]-FC(F)C(F)(F)OC[C@@H](Cn1cncn1)c2ccc(Cl)cc2Cl
112410-23-8 601-185-6Benzoic Acid, 3,5-Dimethyl-, 1-(1,1-Dimethylethyl)-2-(4-Ethylbenzoyl)HydrazideCCc1ccc(cc1)C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C
113-48-4 204-029-14,7-Methano-1h-Isoindole-1,3(2h)-Dione, 2-(2-Ethylhexyl)-3a,4,7,7a-Tetrahydro-CCCCC(CC)CN1C(=O)C2C3CC(C=C3)C2C1=O
113136-77-9 601-236-2CyclanilideOC(=O)C1(CC1)C(=O)Nc2ccc(Cl)cc2Cl
1134-23-2 214-482-7CycloateC1(N(C(SCC)=O)CC)CCCCC1
114-26-1 204-043-8Phenol, 2-(1-Methylethoxy)-, 1-(N-Methylcarbamate)CNC(=O)Oc1ccccc1OC(C)C
114311-32-9 601-305-73-Pyridinecarboxylic Acid, 2-[4,5-Dihydro-4-Methyl-4-(1-Methylethyl)-5-Oxo-1h-Imidazol-2-Yl]-5-(Methoxymethyl)-COCc1cnc(C2=NC(C)(C(C)C)C(=O)N2)c(c1)C(=O)O
114369-43-6 601-308-31h-1,2,4-Triazole-1-Propanenitrile, -[2-(4-Chlorophenyl)Ethyl]--Phenyl-Clc1ccc(CCC(Cn2cncn2)(C#N)c3ccccc3)cc1
115-29-7 204-079-4EndosulphanClC1=C(Cl)C2(Cl)C3COS(=O)OCC3C1(Cl)C2(Cl)Cl |c:1|
115-32-2 204-082-0DicofolOC(c1ccc(Cl)cc1)(c2ccc(Cl)cc2)C(Cl)(Cl)Cl
116-06-3 204-123-2AldicarbCNC(=O)O\N=C\C(C)(C)SC
116714-46-6 601-443-8NovaluronFC(OC(F)(F)F)C(F)(F)Oc1ccc(NC(=O)NC(=O)c2c(F)cccc2F)cc1Cl
117-81-7 204-211-0Dioctyl PhthalateCCCCC(CC)COC(=O)C1=C(C=CC=C1)C(=O)OCC(CC)CCCC
117337-19-6 601-473-1Acetic Acid, 2-[[2-Chloro-4-Fluoro-5-[(Tetrahydro-3-Oxo-1h,3h-[1,3,4]Thiadiazolo[3,4-A]Pyridazin-1-Ylidene)Amino]Phenyl]Thio]-, Methyl EsterCOC(=O)CSc1cc(N=C2SC(=O)N3CCCCN23)c(F)cc1Cl
117718-60-2 601-493-03-Pyridinecarboxylic Acid, 2-(Difluoromethyl)-5-(4,5-Dihydro-2-Thiazolyl)-4-(2-Methylpropyl)-6-(Trifluoromethyl)-, Methyl EsterCOC(=O)c1c(CC(C)C)c(C2=NCCS2)c(nc1C(F)F)C(F)(F)F
118134-30-8 601-505-41,4-Dioxaspiro[4.5]Decane-2-Methanamine, 8-(1,1-Dimethylethyl)-N-Ethyl-N-Propyl-CCCN(CC)CC1COC2(CCC(CC2)C(C)(C)C)O1
119168-77-3 601-585-01h-Pyrazole-5-Carboxamide, 4-Chloro-N-[[4-(1,1-Dimethylethyl)Phenyl]Methyl]-3-Ethyl-1-Methyl-CCc1nn(C)c(C(=O)NCc2ccc(cc2)C(C)(C)C)c1Cl
1194-65-6 214-787-5Benzonitrile, 2,6-Dichloro-Clc1cccc(Cl)c1C#N
119446-68-3 601-613-11h-1,2,4-Triazole, 1-[[2-[2-Chloro-4-(4-Chlorophenoxy)Phenyl]-4-Methyl-1,3-Dioxolan-2-Yl]Methyl]-CC1COC(Cn2cncn2)(O1)c3ccc(Oc4ccc(Cl)cc4)cc3Cl
119515-38-7 1-Piperidinecarboxylic Acid, 2-(2-Hydroxyethyl)-, 1-Methylpropyl EsterCC[C@@H](C)OC(=O)N1CCCC[C@@H]1CCO
120-32-1 204-385-8Phenol, 4-Chloro-2-(Phenylmethyl)-Oc1ccc(Cl)cc1Cc2ccccc2
120-36-5 204-390-5DichloropropC[C@@H](Oc1ccc(Cl)cc1Cl)C(O)=O
120068-37-3 601-663-41h-Pyrazole-3-Carbonitrile, 5-Amino-1-[2,6-Dichloro-4-(Trifluoromethyl)Phenyl]-4-[(Trifluoromethyl)Sulfinyl]-Nc1c(c(nn1c2c(Cl)cc(cc2Cl)C(F)(F)F)C#N)S(=O)C(F)(F)F
120116-88-3 601-671-8CyazofamidCN(C)S(=O)(=O)n1c(nc(Cl)c1c2ccc(C)cc2)C#N
24307-26-4 246-147-6Piperidinium, 1,1-Dimethyl-, Chloride (1:1)[N+]1(CCCCC1)(C)C.[ClH-]
29091-21-2 249-421-3ProdiamineCCCN(CCC)c1c(cc(c(N)c1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]
29232-93-7 249-528-5Phosphorothioic Acid, O-[2-(Diethylamino)-6-Methyl-4-Pyrimidinyl] O,O-Dimethyl EsterCCN(CC)c1nc(C)cc(OP(=S)(OC)OC)n1
2971-36-0 Phenol, 4,4'-(2,2,2-Trichloroethylidene)Bis-Oc1ccc(cc1)C(c2ccc(O)cc2)C(Cl)(Cl)Cl
298-00-0 206-050-1Phosphorothioic Acid, O,O-Dimethyl O-(4-Nitrophenyl) EsterCOP(=S)(OC)Oc1ccc(cc1)[N+](=O)[O-]
298-04-4 206-054-3DisulfotonCCOP(=S)(OCC)SCCSCC
300-76-5 206-098-3Phosphoric Acid, 1,2-Dibromo-2,2-Dichloroethyl Dimethyl EsterCOP(=O)(OC)OC(Br)C(Cl)(Cl)Br
30560-19-1 250-241-2AcephateCOP(=O)(NC(=O)C)SC
31218-83-4 250-517-22-Butenoic Acid, 3-[[(Ethylamino)Methoxyphosphinothioyl]Oxy]-, 1-Methylethyl Ester, (2e)-CCNP(=S)(OC)O\C(=C\C(=O)OC(C)C)\C
314-40-9 206-245-1BromacilCCC(C)N1C(=O)NC(=C(Br)C1=O)C
330-54-1 206-354-4DiuronCN(C)C(=O)Nc1ccc(Cl)c(Cl)c1
330-55-2 206-356-5LinuronCON(C)C(=O)NC1=CC(Cl)=C(Cl)C=C1
33089-61-1 251-375-4AmitrazCN(\C=N\c1ccc(C)cc1C)\C=N\c2ccc(C)cc2C
333-41-5 206-373-8DiazinonCCO[P](=S)(OCC)OC1=NC(=NC(C)=C1)C(C)C
3337-71-1 222-077-1AsulamCOC(=O)NS(=O)(=O)c1ccc(N)cc1
335-67-1 206-397-9Perfluorooctanoic acidOC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
33629-47-9 251-607-4ButralinCCC(C)Nc1c(cc(cc1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-]
3380-34-5 222-182-2IrgasanOc1cc(Cl)ccc1Oc2ccc(Cl)cc2Cl
34014-18-1 251-793-7TebuthiuronCNC(=O)N(C)c1nnc(s1)C(C)(C)C
34256-82-1 251-899-3AcetochlorCCOCN(C(=O)CCl)c1c(C)cccc1CC
35554-44-0 252-615-0ImazalilClc1ccc(C(Cn2ccnc2)OCC=C)c(Cl)c1
35575-96-3 252-626-0AzamethiphosCOP(=O)(OC)SCN1C(=O)Oc2cc(Cl)cnc12
361377-29-9 609-207-6Methanone, [2-[[6-(2-Chlorophenoxy)-5-Fluoro-4-Pyrimidinyl]Oxy]Phenyl](5,6-Dihydro-1,4,2-Dioxazin-3-Yl)-, O-Methyloxime, (1e)-CO\N=C(\C1=NOCCO1)/c2ccccc2Oc3ncnc(Oc4ccccc4Cl)c3F
36734-19-7 253-178-91-Imidazolidinecarboxamide, 3-(3,5-Dichlorophenyl)-N-(1-Methylethyl)-2,4-Dioxo-CC(C)NC(=O)N1CC(=O)N(C1=O)c2cc(Cl)cc(Cl)c2
42874-03-3 255-983-0OxyfluorfenCCOc1cc(Oc2ccc(cc2Cl)C(F)(F)F)ccc1[N+](=O)[O-]
55-38-9 200-231-9FenthionCOP(=S)(OC)Oc1ccc(SC)c(C)c1
66215-27-8 266-257-8CyromazineNc1nc(N)nc(NC2CC2)n1
66230-04-4 613-911-9EsfenvalerateCC(C)[C@H](C(=O)O[C@H](C#N)c1cccc(Oc2ccccc2)c1)c3ccc(Cl)cc3
66332-96-5 613-921-3FlutolanilCC(C)Oc1cccc(NC(=O)c2ccccc2C(F)(F)F)c1
66441-23-4 266-362-9Fenoxaprop-EthylCCOC(=O)C(C)Oc1ccc(Oc2oc3cc(Cl)ccc3n2)cc1
6734-80-1 Metam-Sodium Hydrate[Na+].O.O.O.[S-]C(=S)NC
67747-09-5 266-994-5ProchlorazCCCN(CCOC1=C(Cl)C=C(Cl)C=C1Cl)C(=O)N1C=CN=C1
68157-60-8 614-346-0ForchlorfenuronClc1cc(NC(=O)Nc2ccccc2)ccn1
68359-37-5 269-855-7BaythroidCC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)c2ccc(F)c(Oc3ccccc3)c2
68694-11-1 614-708-8TriflumizoleCCCOC\C(=N/c1ccc(Cl)cc1C(F)(F)F)\n2ccnc2
6923-22-4 230-042-7MonocrotophosCNC(=O)\C=C(/C)\OP(=O)(OC)OC
69327-76-0 614-948-3BuprofezinCC(C)N1C(=NC(C)(C)C)SCN(C1=O)c2ccccc2
69377-81-7 614-957-2FluroxypyrNc1c(Cl)c(F)nc(OCC(=O)O)c1Cl
79241-46-6 616-669-2Fluazifop-P-ButylCCCCOC(=O)[C@@H](C)Oc1ccc(Oc2ccc(cn2)C(F)(F)F)cc1
79538-32-2 616-699-6TefluthrinCc1c(F)c(F)c(COC(=O)[C@@H]2[C@H](\C=C(/Cl)\C(F)(F)F)C2(C)C)c(F)c1F
79622-59-6 616-712-5Fluazinam[O-][N+](=O)c1cc(c(Cl)c(c1Nc2ncc(cc2Cl)C(F)(F)F)[N+](=O)[O-])C(F)(F)F
79983-71-4 616-763-3HexaconazoleCCCCC(O)(Cn1cncn1)c2ccc(Cl)cc2Cl
80-05-7 201-245-8Bisphenol AC(C1C=CC(=CC=1)O)(C2=CC=C(C=C2)O)(C)C
8018-01-7 616-995-5Mancozeb[Mn++].[Zn++].[S-]C(=S)NCCNC([S-])=S.[S-]C(=S)NCCNC([S-])=S
81334-34-1 617-219-8ImazapyrCC(C)C1(C)N=C(NC1=O)c2ncccc2C(=O)O
81335-37-7 617-220-3ImazaquinCC(C)C1(C)N=C(NC1=O)c2nc3ccccc3cc2C(=O)O
81335-77-5 617-222-4ImazethapyrCCc1cnc(C2=N[C@](C)(C(C)C)C(=O)N2)c(c1)C(O)=O
81406-37-3 279-752-9Fluroxypyr-MeptylCCCCCCC(C)OC(=O)COc1nc(F)c(Cl)c(N)c1Cl
81777-89-1 617-258-0ClomazoneCC1(C)CON(Cc2ccccc2Cl)C1=O
82-68-8 201-435-0Quintozene[O-][N+](=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
82097-50-5 617-298-9TriasulfuronCOc1nc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2OCCCl)n1
82558-50-7 617-354-2IsoxabenCCC(C)(CC)c1cc(NC(=O)c2c(OC)cccc2OC)on1
82657-04-3 617-373-6BifenthrinCc1c(COC(=O)[C@@H]2[C@H](\C=C(/Cl)\C(F)(F)F)C2(C)C)cccc1c3ccccc3
83-79-4 201-501-9RotenoneCOc1cc2OC[C@H]3Oc4c5C[C@@H](Oc5ccc4C(=O)[C@H]3c2cc1OC)C(=C)C
83055-99-6 Bensulfuron-MethylCOC(=O)c1ccccc1CS(=O)(=O)NC(=O)Nc2nc(OC)cc(OC)n2
834-12-8 212-634-7AmetrynCCNc1nc(NC(C)C)nc(SC)n1
83657-24-3 617-485-5DiniconazoleCC(C)(C)C(O)\C(=C/c1ccc(Cl)cc1Cl)\n2cncn2
84-74-2 201-557-4Dibutyl PhthalateCCCCOC(=O)C1=C(C=CC=C1)C(=O)OCCCC
84087-01-4 617-530-9QuincloracOC(=O)c1c(Cl)ccc2cc(Cl)cnc12
85-00-7 201-579-4Diquat Dibromidec12c3[n+](CC[n+]1cccc2)cccc3.[BrH-].[BrH-]
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