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TOX21 LIST1: Tox21 Chemical Inventory for High-Throughput Screening Tox21 is a collaboration among multiple federal Agencies -- EPA's National Center for Computational Toxicology, the National Institutes of Environmental Health Sciences (NIEHS)/National Toxicology Program (NTP), the National Institutes of Health/National Human Genome Research Institute/NIH Chemical Genomics Center (NCGC), and the U.S. Food and Drug Administration (FDA) - working together to develop, validate and translate innovative, high-throughput screening (HTS) chemical testing methods to characterize key steps in toxicity pathways. The goals of the .Tox21 Community. are to investigate the use of these new tools to prioritize substances for further in-depth toxicological evaluation, identify mechanisms of action for further investigation, and develop predictive models for in vivo biological response. The full Tox21 chemical inventory is currently undergoing screening (as of Nov 2011) at the NCGC's Tox21 HTS Robotics Facility . All HTS assay results are to be publicly released after quality review through various public database venues (EPA ACToR, NIEHS CEBS, NCGC Tox21 Browser, and PubChem). In addition, all parent Tox21 solution plates are undergoing analytical QC (LC MS and follow-up GC MS) in association with testing to assess compound sample purity, identity, concentration, and stability. The Tox21 effort represents the largest and most comprehensive evaluation of the interaction of a wide range of environmental and commercial chemicals with putative and known toxicity pathways. The effort is helping to pave the way for the use of HTS tools in hazard identification, chemical prioritization, and risk assessment. For further information on the Tox21 HTS testing program, see Source Websites. 1 (8205 chemicals) download TOX21 LIST1 excel file 
CASEINECSJRC CODEChemical NameSMILES
100-10-7202-819-0-4-DimethylaminobenzaldehydeCN(C)c1ccc(C=O)cc1
100-15-2202-823-2-N-Methyl-4-nitroanilineCNc1ccc(cc1)[N+](=O)[O-]
100-40-3202-848-9-4-VinylcyclohexeneC=CC1CCC=CC1
100-44-7202-853-6JRC-000706Benzyl chlorideClCc1ccccc1
100-47-0202-855-7-BenzonitrileN#Cc1ccccc1
100-64-1202-874-0-Cyclohexanone oximeON=C1CCCCC1
100-65-2202-875-6-N-PhenylhydroxylamineONc1ccccc1
100-85-6202-895-5-Benzyltrimethylammonium hydroxideC[N+](C)(C)Cc1ccccc1
10016-20-3233-007-4-alpha-CyclodextrinOC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@@H]3CO)O[C@H]4[C@H](O)[C@@H](O)[C@H](O[C@@H]4CO)O[C@H]5[C@H](O)[C@@H](O)[C@H](O[C@@H]5CO)O[C@H]6[C@H](O)[C@@H](O)[C@H](O[C@@H]6CO)O[C@H]7[C@H](O)[C@@H](O)[C@H](O[C@@H]7CO)O[C@H]1[C@H](O)[C@H]2O
10025-82-8233-043-0-Indium trichlorideCl[In](Cl)Cl
10025-87-3233-046-7-Phosphoric trichlorideClP(Cl)(Cl)=O
10049-83-9233-178-5-Pyrithioxin dihydrochlorideCc1ncc(CSSCc2cnc(C)c(O)c2CO)c(CO)c1O
101-02-0202-908-4-Triphenyl phosphiteO(P(Oc1ccccc1)Oc2ccccc2)c3ccccc3
101-20-2202-924-1-TriclocarbanClc1ccc(NC(=O)Nc2ccc(Cl)c(Cl)c2)cc1
101-26-8202-929-9-Pyridostigmine bromideCN(C)C(=O)Oc1ccc[n+](C)c1
101-54-2202-951-9-N-Phenyl-1,4-benzenediamineNc1ccc(Nc2ccccc2)cc1
101-63-3202-961-3-1,1'-Oxybis(4-nitrobenzene)[O-][N+](=O)c1ccc(Oc2ccc(cc2)[N+](=O)[O-])cc1
100-29-8202-837-9-1-Ethoxy-4-nitrobenzeneCCOc1ccc(cc1)[N+](=O)[O-]
100-42-5202-851-5-StyreneC=Cc1ccccc1
100-61-8202-870-9-N-MethylanilineCNc1ccccc1
1007-28-9-JRC-000350DeisopropylatrazineCCNc1nc(N)nc(Cl)n1
10081-67-1233-215-5-4-(2-Phenylpropan-2-yl)-N-[4-(2-phenylpropan-2-yl)phenyl]anilineCC(C)(c1ccccc1)c2ccc(Nc3ccc(cc3)C(C)(C)c4ccccc4)cc2
101-14-4202-918-9JRC-0007774,4'-Methylenebis(2-chloroaniline)Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl
100-41-4202-849-4-EthylbenzeneCCc1ccccc1
100-54-9202-863-0-3-PyridinecarbonitrileN#Cc1cccnc1
100-88-9202-898-1-Cyclamic acidOS(=O)(=O)NC1CCCCC1
100-97-0202-905-8JRC-000109MethenamineC1N2CN3CN1CN(C2)C3
1002-84-2213-693-1-Pentadecanoic acidCCCCCCCCCCCCCCC(=O)O
10032-15-2233-106-2-Hexyl 2-methylbutanoateCCCCCCOC(=O)C(C)CC
10043-35-3233-139-2JRC-000238Boric acidOB(O)O
1008-72-6213-758-4-Sodium 2-formylbenzenesulfonateOS(=O)(=O)c1ccccc1C=O
101-37-1202-936-7-2,4,6-Tris(allyloxy)-1,3,5-triazineC=CCOc1nc(OCC=C)nc(OCC=C)n1
101-48-4202-945-6-(2,2-Dimethoxyethyl)benzeneCOC(Cc1ccccc1)OC
100-00-5202-809-6JRC-0007051-Chloro-4-nitrobenzene[O-][N+](=O)c1ccc(Cl)cc1
100-22-1202-831-6-N,N,N.,N.-Tetramethyl-p-phenylenediamineCN(C)c1ccc(cc1)N(C)C
100-39-0202-847-3-alpha-BromotolueneBrCc1ccccc1
100-46-9202-854-1-BenzylamineNCc1ccccc1
100-53-8202-862-5-BenzenemethanethiolSCc1ccccc1
100-63-0202-873-5JRC-000696PhenylhydrazineNNc1ccccc1
10023-54-8--AminoquinolCCN(CC)CCCC(C)Nc2cc(C=Cc1ccccc1Cl)nc3cc(Cl)ccc23
100299-08-9--Pemirolast potassium[K+].CC3=CC=CN1C3=NC=C(C1=O)c2[n-]nnn2
10034-93-2233-110-4-Hydrazine sulfateNN.O=S(=O)(O)O
10094-34-5233-221-8-1,1-Dimethyl-2-phenylethyl butanoateCCCC(=O)OC(C)(C)Cc1ccccc1
101-53-1202-950-3-4-BenzylphenolOc1ccc(Cc2ccccc2)cc1
101-55-3202-952-4-p-Bromodiphenyl etherBrc1ccc(Oc2ccccc2)cc1
100-01-6202-810-1JRC-0007034-NitroanilineNc1ccc(cc1)[N+](=O)[O-]
100-02-7202-811-7JRC-0003274-NitrophenolOc1ccc(cc1)[N+](=O)[O-]
100-11-8202-820-6-4-Nitrobenzylbromide[O-][N+](=O)c1ccc(CBr)cc1
100-19-6202-827-4-4-NitroacetophenoneCC(=O)c1ccc(cc1)[N+](=O)[O-]
100-51-6202-859-9-Benzyl alcoholOCc1ccccc1
100-52-7202-860-4JRC-000157BenzaldehydeO=Cc1ccccc1
100-56-1202-865-1-Mercury, chlorophenyl-Cl[Hg]c1ccccc1
100-74-3202-885-0-N-EthylmorpholineCCN1CCOCC1
1000-05-1213-669-0-1,1,3,3,5,5,7,7-OctamethyltetrasiloxaneC[SiH](C)O[Si](C)(C)O[Si](C)(C)O[SiH](C)C
10025-74-8233-039-9-Dysprosium(III) chlorideCl[Dy](Cl)Cl
100286-90-6600-054-0-Irinotecan hydrochlorideCCc1c2CN3C(=O)C4=C(C=C3c2nc5ccc(OC(=O)N6CCC(CC6)N7CCCCC7)cc15)[C@@](O)(CC)C(=O)OC4
10052-47-8600-107-8-N,N-Diethyl-N-methylethanaminium chlorideCC[N+](C)(CC)CC
1009-61-6213-769-4-1,1-(1,4-Phenylene)bis-ethanoneCC(=O)c1ccc(cc1)C(=O)C
101-10-0202-915-2-ClopropCC(Oc1cccc(Cl)c1)C(=O)O
100-06-1202-815-9-4'-MethoxyacetophenoneCOc1ccc(cc1)C(=O)C
100-14-1202-822-7-4-Nitrobenzyl chloride[O-][N+](=O)c1ccc(CCl)cc1
100-20-9202-829-5-1,4-Benzenedicarbonyl dichlorideClC(=O)c1ccc(cc1)C(=O)Cl
100-48-1202-856-2-4-PyridinecarbonitrileN#Cc1ccncc1
100-86-7202-896-0-2-Methyl-1-phenylpropan-2-olCC(C)(O)Cc1ccccc1
10001-13-5--PexantelO=C(N1CCN(C)CC1)C2CCCCC2
10022-31-8233-020-5-Nitric acid, barium salt[Ba+2].[O-][N+]([O-])=O.[O-][N+]([O-])=O
10024-93-8233-031-5-Neodymium trichlorideCl[Nd](Cl)Cl
10026-13-8233-060-3-Phosphorus pentachlorideP(Cl)(Cl)(Cl)(Cl)Cl
10026-24-1600-050-9JRC-001016Cobalt sulfate heptahydrateO.O.O.O.O.O.O.[Co].[O]S([O])(=O)=O |^1:8,10|
10039-54-0233-118-8-Hydroxylamine sulfate (2:1)[NH3+]O.[NH3+]O.[O-]S(=O)(=O)[O-]
10042-59-8233-126-1-2-Propyl-1-heptanolCCCCCC(CO)CCC
10043-52-4233-140-8-Calcium chloride[Ca+2].[Cl-].[Cl-]
100678-32-8--Cifenline succinateO=C(O)CCC(=O)O.C2C(C1=NCCN1)C2(c3ccccc3)c4ccccc4
1009-93-4213-773-6-2,2,4,4,6,6-Hexamethyl-1,3,5,2,4,6-triazatrisilinaneC[Si]1(C)N[Si](C)(C)N[Si](C)(C)N1
101-05-3202-910-5-AnilazineClc1ccccc1Nc2nc(Cl)nc(Cl)n2
101-27-9202-930-4-BarbanClCC#CCOC(=O)Nc1cccc(Cl)c1
101-42-8202-941-4-FenuronCN(C)C(=O)Nc1ccccc1
100-27-6202-835-8-2-(4-Nitrophenyl)ethanolOCCc1ccc(cc1)[N+](=O)[O-]
100-69-6202-879-8-2-VinylpyridineC=Cc1ccccn1
100-70-9202-880-3-2-PyridinecarbonitrileN#Cc1ccccn1
100-75-4202-886-6JRC-000702N-NitrosopiperidineO=NN1CCCCC1
10004-44-1233-000-6-HymexazolCc1onc(O)c1
10025-91-9233-047-2-Antimony trichlorideCl[Sb](Cl)Cl
10030-73-6--(E)-Hexadec-9-enoic acidO=C(O)CCCCCCC\C=C\CCCCCC
100643-71-8--DesloratadineClc2cc3CCc4cccnc4\C(=C1\CCNCC1)c3cc2
101-18-8202-923-6-3-Hydroxy-N-phenylanilineOc1cccc(Nc2ccccc2)c1
101-40-6202-939-3-PropylhexedrineCNC(C)CC1CCCCC1
101-41-7202-940-9-Methyl phenylacetateCOC(=O)Cc1ccccc1
101-61-1202-959-2JRC-0007744,4'-Methylenebis(N,N-dimethylaniline)CN(C)c1ccc(Cc2ccc(cc2)N(C)C)cc1
100-18-5202-826-9-1,4-DiisopropylbenzeneCC(C)c1ccc(cc1)C(C)C
100-21-0202-830-0-Terephthalic acidOC(=O)c1ccc(cc1)C(=O)O
100-37-8202-845-2-N,N-DiethylethanolamineCCN(CC)CCO
100-50-5202-858-3-3-Cyclohexene-1-carboxaldehydeO=CC1CCC=CC1
100-55-0202-864-6-Nicotinyl alcoholOCc1cccnc1
1002-69-3213-691-0-1-ChlorodecaneCCCCCCCCCCCl
10040-45-6233-120-9-Picosulfate sodiumOS(=O)(=O)Oc1ccc(cc1)C(c2ccc(OS(=O)(=O)O)cc2)c3ccccn3
101-11-1202-916-8-Benzenesulfonic acid, 3-[(ethylphenylamino)methyl]-CCN(c1ccccc1)c2c(C)cccc2S(=O)(=O)O
101-21-3202-925-7-ChlorprophamCC(C)OC(=O)Nc1cccc(Cl)c1
101-39-3202-938-8-alpha-Methyl cinnamaldehydeCc1ccccc1\C=C\C=O
101-68-8202-966-0-4,4'-Diphenylmethane diisocyanateO=C=Nc1ccc(Cc2ccc(cc2)N=C=O)cc1

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