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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
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-]
155569-91-8 605-015-1Avermectin B1, 4"-Deoxy-4"-(Methylamino)-, (4"R)-, Benzoate (1:1)CC[C@H](C)[C@H]1O[C@@]2(C[C@@H]3C[C@@H](C\C=C(/C)\[C@@H](O[C@H]4C[C@H](OC)[C@@H](O[C@H]5C[C@H](OC)[C@@H](NC)[C@H](C)O5)[C@H](C)O4)[C@@H](C)\C=C\C=C\6/CO[C@@H]7[C@H](O)C(=C[C@@H](C(=O)O3)[C@]67O)C)O2)C=C[C@@H]1C.CN[C@H]8[C@H](C)O[C@H](C[C@@H]8OC)O[C@H]9[C@H](C)O[C@H](C[C@@H]9OC)O[C@H]%10[C@@H](C)\C=C\C=C\%11/CO[C@@H]%12[C@H](O)C(=C[C@@H](C(=O)O[C@H]%13C[C@@H](C\C=C\%10/C)O[C@@]%14(C%13)O[C@H](C(C)C)[C@@H](C)C=C%14)[C@]%11%12O)C
156052-68-5 605-037-1ZoxamideCCC(C)(NC(=O)c1cc(Cl)c(C)c(Cl)c1)C(=O)CCl
1582-09-8 216-428-8Benzenamine, 2,6-Dinitro-N,N-Dipropyl-4-(Trifluoromethyl)-CCCN(CCC)c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]
161326-34-7 605-252-04h-Imidazol-4-One, 3,5-Dihydro-5-Methyl-2-(Methylthio)-5-Phenyl-3-(Phenylamino)-, (5s)-CSC1=N[C@](C)(C(=O)N1Nc2ccccc2)c3ccccc3
1634-78-2 Butanedioic Acid, 2-[(Dimethoxyphosphinyl)Thio]-, 1,4-Diethyl EsterCCOC(=O)C[C@H](SP(=O)(OC)OC)C(=O)OCC
16672-87-0 240-718-3Phosphonic Acid, P-(2-Chloroethyl)-OP(=O)(O)CCCl
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
175013-18-0 605-747-1Carbamic Acid, N-[2-[[[1-(4-Chlorophenyl)-1h-Pyrazol-3-Yl]Oxy]Methyl]Phenyl]-N-Methoxy-, Methyl EsterCON(C(=O)OC)c1ccccc1COc2ccn(n2)c3ccc(Cl)cc3
1763-23-1 217-179-8Heptadecafluorooctanesulfonic acid solutionOS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
17804-35-2 241-775-7BenomylCCCCNC(=O)N1C(NC(=O)OC)=NC2=C1C=CC=C2
181274-15-7 605-920-1Benzoic Acid, 2-[[[(4,5-Dihydro-4-Methyl-5-Oxo-3-Propoxy-1h-1,2,4-Triazol-1-Yl)Carbonyl]Amino]Sulfonyl]-, Methyl Ester, Sodium Salt (1:1)[Na+].C(c1c(cccc1)S(=O)(=O)[NH-]C(=O)n1nc(n(c1=O)C)OCCC)(=O)OC
1861-40-1 217-465-2BenfluralinCCCCN(CC)c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[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
1918-02-1 217-636-12-Pyridinecarboxylic Acid, 4-Amino-3,5,6-Trichloro-Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl
1929-82-4 217-682-2Pyridine, 2-Chloro-6-(Trichloromethyl)-Clc1cccc(n1)C(Cl)(Cl)Cl
19666-30-9 243-215-71,3,4-Oxadiazol-2(3h)-One, 3-[2,4-Dichloro-5-(1-Methylethoxy)Phenyl]-5-(1,1-Dimethylethyl)-CC(C)Oc1cc(N2N=C(OC2=O)C(C)(C)C)c(Cl)cc1Cl
199119-58-9 688-332-82-Pyridinesulfonamide, N-[[(4,6-Dimethoxy-2-Pyrimidinyl)Amino]Carbonyl]-3-(2,2,2-Trifluoroethoxy)-, Sodium Salt (1:1)[Na].COc1cc(OC)nc(\N=C(\[O-])NS(=O)(=O)c2ncccc2OCC(F)(F)F)n1
2008-41-5 217-916-3ButylateCCSC(=O)N(CC(C)C)CC(C)C
208465-21-8 606-653-3Benzoic Acid, 2-[[[[(4,6-Dimethoxy-2-Pyrimidinyl)Amino]Carbonyl]Amino]Sulfonyl]-4-[[(Methylsulfonyl)Amino]Methyl]-, Methyl EsterCOC(=O)c1ccc(CNS(=O)(=O)C)cc1S(=O)(=O)NC(=O)Nc2nc(OC)cc(OC)n2
21087-64-9 244-209-71,2,4-Triazin-5(4h)-One, 4-Amino-6-(1,1-Dimethylethyl)-3-(Methylthio)-CSC1=NN=C(C(=O)N1N)C(C)(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
219714-96-2 606-869-8Benzenesulfonamide, 2-(2,2-Difluoroethoxy)-N-(5,8-Dimethoxy[1,2,4]Triazolo[1,5-C]Pyrimidin-2-Yl)-6-(Trifluoromethyl)-COc1cnc(OC)n2nc(NS(=O)(=O)c3c(OCC(F)F)cccc3C(F)(F)F)nc12
2212-67-1 218-661-01h-Azepine-1-Carbothioic Acid, Hexahydro-, S-Ethyl EsterCCSC(=O)N1CCCCCC1
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
23031-36-9 245-387-9PrallethrinCC(=CC1C(C(=O)OC2CC(=O)C(=C2C)CC#C)C1(C)C)C
2310-17-0 218-996-2Phosphorodithioic Acid, S-[(6-Chloro-2-Oxo-3(2h)-Benzoxazolyl)Methyl] O,O-Diethyl EsterCCOP(=S)(OCC)SCN1C(=O)Oc2cc(Cl)ccc12
23103-98-2 245-430-1Carbamic Acid, N,N-Dimethyl-, 2-(Dimethylamino)-5,6-Dimethyl-4-Pyrimidinyl EsterCN(C)C(=O)Oc1nc(nc(C)c1C)N(C)C
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
23135-22-0 245-445-3Ethanimidothioic Acid, 2-(Dimethylamino)-N-[[(Methylamino)Carbonyl]Oxy]-2-Oxo-, Methyl EsterCNC(=O)O\N=C(/SC)\C(=O)N(C)C
23184-66-9 245-477-8ButachlorCCCCOCN(C(=O)CCl)c1c(CC)cccc1CC
23422-53-9 245-656-0Methanimidamide, N,N-Dimethyl-N'-[3-[[(Methylamino)Carbonyl]Oxy]Phenyl]-, Hydrochloride (1:1)Cl.CNC(=O)Oc1cccc(c1)\N=C\N(C)C
23564-05-8 245-740-7Thiophanate-methylCOC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC
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
24307-26-4 246-147-6Piperidinium, 1,1-Dimethyl-, Chloride (1:1)[N+]1(CCCCC1)(C)C.[ClH-]
25057-89-0 246-585-8BentazonCC(C)N1C(=O)c2ccccc2NS1(=O)=O
25606-41-1 247-125-9Carbamic Acid, N-[3-(Dimethylamino)Propyl]-, Propyl Ester, Hydrochloride (1:1)N(C(OCCC)=O)CCC[NH+](C)C.[ClH-]
2593-15-9 219-991-8EstridiazoleCCOc1nc(ns1)C(Cl)(Cl)Cl
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
27314-13-2 248-397-1NorflurazonCNC1=C(Cl)C(=O)N(N=C1)c2cccc(c2)C(F)(F)F
28249-77-6 248-924-5Carbamothioic Acid, N,N-Diethyl-, S-[(4-Chlorophenyl)Methyl] EsterCCN(CC)C(=O)SCc1ccc(Cl)cc1
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
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
39515-41-8 254-485-0FenpropathrinCC1(C)C(C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2)C1(C)C
40487-42-1 254-938-2PendimethalinCCC(CC)Nc1c(cc(C)c(C)c1[N+](=O)[O-])[N+](=O)[O-]
41198-08-7 255-255-2ProfenofosCCCSP(=O)(OCC)Oc1ccc(Br)cc1Cl
420-04-2 206-992-3CyanamideNC#N
42509-80-8 255-863-8IsazofosCCOP(=S)(OCC)Oc1nc(Cl)n(n1)C(C)C
42874-03-3 255-983-0OxyfluorfenCCOc1cc(Oc2ccc(cc2Cl)C(F)(F)F)ccc1[N+](=O)[O-]
43121-43-3 256-103-8TriadimefonCC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n2cncn2
43222-48-6 256-152-5Difenzoquat MetilsulfateC[n+]1c(cc(c2ccccc2)n1C)c3ccccc3
4376-18-5 224-476-6Methyl Hydrogen PhthalateCOC(=O)c1ccccc1C(=O)O
4376-20-9 224-477-1Phthalic Acid, Mono-2-Ethyl Hexyl EsterCCCCC(CC)COC(=O)c1ccccc1C(O)=O
50-65-7 200-056-8NiclosamideOc1ccc(Cl)cc1C(=O)Nc2ccc(cc2Cl)[N+](=O)[O-]
50471-44-8 256-599-6VinclozolinCC1(OC(=O)N(C1=O)C1=CC(Cl)=CC(Cl)=C1)C=C
50594-66-6 256-634-5AcifluorfenOC(=O)c1cc(Oc2ccc(cc2Cl)C(F)(F)F)ccc1[N+](=O)[O-]
51-03-6 200-076-7Piperonyl ButoxideCCCCOCCOCCOCc1cc2OCOc2cc1CCC
51218-45-2 257-060-8MetolachlorCCc1cccc(C)c1N(C(C)COC)C(=O)CCl
51235-04-2 257-074-4HexazinoneCN(C)C1=NC(=O)N(C2CCCCC2)C(=O)N1C
51338-27-3 257-141-8Diclofop-MethylCOC(=O)C(C)Oc1ccc(Oc2ccc(Cl)cc2Cl)cc1
51707-55-2 257-356-7ThidiazuronO=C(Nc1ccccc1)Nc2cnns2
52-68-6 200-149-3TrichlorfonCOP(=O)(OC)C(O)C(Cl)(Cl)Cl
533-74-4 208-576-7DazometCN1CSC(=S)N(C)C1
55-38-9 200-231-9FenthionCOP(=S)(OC)Oc1ccc(SC)c(C)c1
55219-65-3 259-537-6TriadimenolCC(C)(C)C(O)C(Oc1ccc(Cl)cc1)n2cncn2
55283-68-6 259-564-3EthalfluralinCCN(CC(=C)C)c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]
55335-06-3 259-597-3TriclopyrOC(=O)COc1nc(Cl)c(Cl)cc1Cl
55406-53-6 259-627-53-Iodo-2-PropynylbutylcarbamateCCCCNC(=O)OCC#CI
5902-51-2 227-595-1TerbacilCC1=C(Cl)C(=O)N(C(=O)N1)C(C)(C)C
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