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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 (320 chemicals) download  excel file 
CASEINECSChemical NameSMILES
1007-28-9 Atrazine-DesisopropylCCNc1nc(N)nc(Cl)n1
101-05-3 202-910-5AnilazineClc1ccccc1Nc2nc(Cl)nc(Cl)n2
101-21-3 202-925-7ChlorprophamCC(C)OC(=O)Nc1cccc(Cl)c1
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
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
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
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
117-81-7 204-211-0Dioctyl PhthalateCCCCC(CC)COC(=O)C1=C(C=CC=C1)C(=O)OCC(CC)CCCC
120-36-5 204-390-5DichloropropC[C@@H](Oc1ccc(Cl)cc1Cl)C(O)=O
120116-88-3 601-671-8CyazofamidCN(C)S(=O)(=O)n1c(nc(Cl)c1c2ccc(C)cc2)C#N
121-75-5 204-497-7MalathionCCOC(=O)CC(S[P](=S)(OC)OC)C(=O)OCC
122-39-4 204-539-4Benzenamine, N-Phenyl-N(c1ccccc1)c2ccccc2
122008-85-9 601-817-0Cyhalofop-ButylCCCCOC(=O)[C@@H](C)Oc1ccc(Oc2ccc(cc2F)C#N)cc1
12427-38-2 235-654-8Maneb[Mn++].[S-]C(=S)NCCNC([S-])=S
128639-02-1 603-291-8Carfentrazone-EthylCCOC(=O)C(Cl)Cc1cc(N2N=C(C)N(C(F)F)C2=O)c(F)cc1Cl
129630-19-9 603-347-1Acetic Acid, 2-[2-Chloro-5-[4-Chloro-5-(Difluoromethoxy)-1-Methyl-1h-Pyrazol-3-Yl]-4-Fluorophenoxy]-, Ethyl EsterCCOC(=O)COc1cc(c(F)cc1Cl)c2nn(C)c(OC(F)F)c2Cl
131-11-3 205-011-61,2-Benzenedicarboxylic Acid, 1,2-Dimethyl EsterCOC(=O)c1ccccc1C(=O)OC
131341-86-1 603-476-3FludioxonilFC1(F)Oc2cccc(c2O1)c3c[nH]cc3C#N
131860-33-8 603-524-3AzoxystrobinCO\C=C(\C(=O)OC)/c1ccccc1Oc2cc(Oc3ccccc3C#N)ncn2
133-06-2 205-087-0CaptanClC(Cl)(Cl)SN1C(=O)C2CC=CCC2C1=O
134605-64-4 603-837-5ButafenacilCN1C(=O)N(C(=O)C=C1C(F)(F)F)c2ccc(Cl)c(c2)C(=O)OC(C)(C)C(=O)OCC=C
135158-54-2 603-901-2Acibenzolar-S-MethylCSC(=O)c1cccc2nnsc12
135410-20-7 603-921-1AcetamipridCN(Cc1ccc(Cl)nc1)\C(=N\C#N)\C
137-26-8 205-286-2ThiramCN(C)C(=S)SSC(=S)N(C)C
141-66-2 205-494-3DicrotophosCOP(=O)(OC)O\C(=C\C(=O)N(C)C)\C
144550-36-7 604-422-1Benzoic Acid, 4-Iodo-2-[[[[(4-Methoxy-6-Methyl-1,3,5-Triazin-2-Yl)Amino]Carbonyl]Amino]Sulfonyl]-, Methyl Ester, Sodium Salt (1:1)c1(c(S(=O)(=O)NC([NH-]c2nc(nc(n2)C)OC)=O)cc(I)cc1)C(=O)OC.[Na+]
144651-06-9 604-430-5Benzoic Acid, 2-[[[[(4,6-Dimethyl-2-Pyrimidinyl)Amino]Carbonyl]Amino]Sulfonyl]-, 3-Oxetanyl EsterCc1cc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2C(=O)OC3COC3)n1
145701-21-9 604-487-6DiclosulamCCOc1nc(F)cc2nc(nn12)S(=O)(=O)Nc3c(Cl)cccc3Cl
149877-41-8 604-709-1BifenazateCOc1ccc(cc1NNC(=O)OC(C)C)c2ccccc2
153719-23-4 604-921-44h-1,3,5-Oxadiazin-4-Imine, 3-[(2-Chloro-5-Thiazolyl)Methyl]Tetrahydro-5-Methyl-N-Nitro-CN1COCN(Cc2cnc(Cl)s2)C1=N[N+](=O)[O-]
156052-68-5 605-037-1ZoxamideCCC(C)(NC(=O)c1cc(Cl)c(C)c(Cl)c1)C(=O)CCl
1596-84-5 216-485-9DaminozideCN(C)NC(=O)CCC(=O)O
15972-60-8 240-110-8AlachlorCCc1cccc(CC)c1N(COC)C(=O)CCl
16752-77-5 240-815-0Ethanimidothioic Acid, N-[[(Methylamino)Carbonyl]Oxy]-, Methyl EsterCNC(=O)O\N=C(/C)\SC
1689-84-5 216-882-7BromoxynilOc1c(Br)cc(cc1Br)C#N
1698-60-8 216-920-2PyrazonNC1=C(Cl)C(=O)N(N=C1)c2ccccc2
1702-17-6 216-935-4ClopyralidOC(=O)c1nc(Cl)ccc1Cl
173584-44-6 605-683-4Indeno[1,2-E][1,3,4]Oxadiazine-4a(3h)-Carboxylic Acid, 7-Chloro-2,5-Dihydro-2-[[(Methoxycarbonyl)[4-(Trifluoromethoxy)Phenyl]Amino]Carbonyl]-, Methyl Ester, (4as)-COC(=O)N(C(=O)N1CO[C@]2(Cc3cc(Cl)ccc3C2=N1)C(=O)OC)c4ccc(OC(F)(F)F)cc4
1861-40-1 217-465-2BenfluralinCCCCN(CC)c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]
188425-85-6 606-143-0BoscalidClc1ccc(cc1)c2ccccc2NC(=O)c3cccnc3Cl
188489-07-8 606-145-1Flufenpyr-EthylCCOC(=O)COc1cc(N2N=CC(=C(C)C2=O)C(F)(F)F)c(F)cc1Cl
1897-45-6 217-588-1ChlorothalonilClc1c(Cl)c(C#N)c(Cl)c(C#N)c1Cl
19044-88-3 242-777-0Benzenesulfonamide, 4-(Dipropylamino)-3,5-Dinitro-CCCN(CCC)c1c(cc(cc1[N+](=O)[O-])S(=O)(=O)N)[N+](=O)[O-]
1912-24-9 217-617-8AtrazineCCNc1nc(Cl)nc(NC(C)C)n1
1918-00-9 217-635-6DicambaCOc1c(Cl)ccc(Cl)c1C(O)=O
1929-82-4 217-682-2Pyridine, 2-Chloro-6-(Trichloromethyl)-Clc1cccc(n1)C(Cl)(Cl)Cl
2008-41-5 217-916-3ButylateCCSC(=O)N(CC(C)C)CC(C)C
21564-17-0 244-445-0Thiocyanic Acid, (2-Benzothiazolylthio)Methyl EsterN#CSCSc1nc2ccccc2s1
2164-17-2 218-500-4FluomethuronCN(C)C(=O)Nc1cccc(c1)C(F)(F)F
21725-46-2 244-544-9CyanazineCCNc1nc(Cl)nc(NC(C)(C)C#N)n1
22224-92-6 244-848-1Phosphoramidic Acid, N-(1-Methylethyl)-, Ethyl 3-Methyl-4-(Methylthio)Phenyl EsterCCOP(=O)(NC(C)C)Oc1ccc(SC)c(C)c1
22781-23-3 245-216-8BendiocarbCNC(=O)Oc1cccc2OC(C)(C)Oc12
2303-17-5 218-962-7Carbamothioic Acid, N,N-Bis(1-Methylethyl)-, S-(2,3,3-Trichloro-2-Propen-1-Yl) EsterCC(C)N(C(C)C)C(=O)SCC(=C(Cl)Cl)Cl
2312-35-8 219-006-1Sulfurous Acid, 2-[4-(1,1-Dimethylethyl)Phenoxy]Cyclohexyl 2-Propyn-1-Yl EsterCC(C)(C)c1ccc(OC2CCCCC2OS(=O)OCC#C)cc1
23184-66-9 245-477-8ButachlorCCCCOCN(C(=O)CCl)c1c(CC)cccc1CC
23950-58-5 245-951-4Benzamide, 3,5-Dichloro-N-(1,1-Dimethyl-2-Propyn-1-Yl)-CC(C)(NC(=O)c1cc(Cl)cc(Cl)c1)C#C
2425-06-1 219-363-3CaptafolClC(Cl)C(Cl)(Cl)SN1C(=O)[C@H]2CC=CC[C@@H]2C1=O
25057-89-0 246-585-8BentazonCC(C)N1C(=O)c2ccccc2NS1(=O)=O
26225-79-6 247-525-35-Benzofuranol, 2-Ethoxy-2,3-Dihydro-3,3-Dimethyl-, 5-MethanesulfonateCCOC1Oc2ccc(OS(=O)(=O)C)cc2C1(C)C
2675-77-6 220-222-3ChloronebCOc1cc(Cl)c(OC)cc1Cl
28434-00-6 249-013-5S-BioallethrinCC(C)=C[C@@H]1[C@@H](C(=O)O[C@H]2CC(=O)C(CC=C)=C2C)C1(C)C
298-00-0 206-050-1Phosphorothioic Acid, O,O-Dimethyl O-(4-Nitrophenyl) EsterCOP(=S)(OC)Oc1ccc(cc1)[N+](=O)[O-]
30560-19-1 250-241-2AcephateCOP(=O)(NC(=O)C)SC
314-40-9 206-245-1BromacilCCC(C)N1C(=O)NC(=C(Br)C1=O)C
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
33629-47-9 251-607-4ButralinCCC(C)Nc1c(cc(cc1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-]
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
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
39515-41-8 254-485-0FenpropathrinCC1(C)C(C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2)C1(C)C
51-03-6 200-076-7Piperonyl ButoxideCCCCOCCOCCOCc1cc2OCOc2cc1CCC
52315-07-8 257-842-9CypermethrinCC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2
533-74-4 208-576-7DazometCN1CSC(=S)N(C)C1
55-38-9 200-231-9FenthionCOP(=S)(OC)Oc1ccc(SC)c(C)c1
62-73-7 200-547-7DichlorvosCOP(=O)(OC)OC=C(Cl)Cl
64902-72-3 265-268-5ChlorsulfuronCOc1nc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2Cl)n1
64902-72-3 265-268-5ChlorsulfuronCOc1nc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2Cl)n1
66215-27-8 266-257-8CyromazineNc1nc(N)nc(NC2CC2)n1
68359-37-5 269-855-7BaythroidCC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)c2ccc(F)c(Oc3ccccc3)c2
71751-41-2 615-339-5AbamectinCO[C@H]1C[C@H](O[C@H]2[C@H](C)O[C@H](C[C@@H]2OC)O[C@H]3[C@@H](C)C=CC=C4CO[C@@H]5[C@H](O)C(C)=C[C@@H](C(=O)O[C@@H]6C[C@@H](CC=C3C)O[C@@]7(C6)O[C@H](C(C)C)[C@@H](C)C=C7)[C@@]45O)O[C@@H](C)[C@@H]1O.CC[C@@H](C)[C@H]8O[C@@]9(C[C@@H]%10C[C@@H](CC=C(C)[C@@H](O[C@H]%11C[C@H](OC)[C@@H](O[C@H]%12C[C@H](OC)[C@@H](O)[C@H](C)O%12)[C@H](C)O%11)[C@@H](C)C=CC=C%13CO[C@@H]%14[C@H](O)C(C)=C[C@@H](C(=O)O%10)[C@@]%13%14O)O9)C=C[C@@H]8C
72-43-5 200-779-9MethoxychlorCOc1ccc(cc1)C(c2ccc(OC)cc2)C(Cl)(Cl)Cl
759-94-4 212-073-8EptcCCCN(CCC)C(=O)SCC
759-94-4 212-073-8EptcCCCN(CCC)C(=O)SCC
7786-34-7 232-095-1MevinphosCOC(=O)\C=C(/C)OP(=O)(OC)OC
78-48-8 201-120-8TribufosCCCCSP(=O)(SCCCC)SCCCC
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
85509-19-9 617-717-5FlusilazoleC[Si](Cn1cncn1)(c2ccc(F)cc2)c3ccc(F)cc3
90-43-7 201-993-52-PhenylphenolOc1ccccc1-c2ccccc2
94361-06-5 619-020-1CyproconazoleCC(C1CC1)C(O)(Cn2cncn2)c3ccc(Cl)cc3
98967-40-9 619-383-6FlumetsulamCc1ccn2nc(nc2n1)S(=O)(=O)Nc3c(F)cccc3F
99-30-9 202-746-4Dichloranc1c(cc(c(c1Cl)N)Cl)[N+](=O)[O-]
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