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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 (1 chemicals) download  excel file 
CASEINECSChemical NameSMILES
100-00-5 202-809-61-Chloro-4-nitrobenzene[O-][N+](=O)c1ccc(Cl)cc1
100-01-6 202-810-14-NitroanilineNc1ccc(cc1)[N+](=O)[O-]
100-02-7 202-811-74-NitrophenolOc1ccc(cc1)[N+](=O)[O-]
100-06-1 202-815-94'-MethoxyacetophenoneCOc1ccc(cc1)C(=O)C
100-10-7 202-819-04-DimethylaminobenzaldehydeCN(C)c1ccc(C=O)cc1
100-11-8 202-820-64-Nitrobenzylbromide[O-][N+](=O)c1ccc(CBr)cc1
100-14-1 202-822-74-Nitrobenzyl chloride[O-][N+](=O)c1ccc(CCl)cc1
100-15-2 202-823-2N-Methyl-4-nitroanilineCNc1ccc(cc1)[N+](=O)[O-]
100-18-5 202-826-91,4-DiisopropylbenzeneCC(C)c1ccc(cc1)C(C)C
100-19-6 202-827-44-NitroacetophenoneCC(=O)c1ccc(cc1)[N+](=O)[O-]
100-20-9 202-829-51,4-Benzenedicarbonyl dichlorideClC(=O)c1ccc(cc1)C(=O)Cl
100-21-0 202-830-0Terephthalic acidOC(=O)c1ccc(cc1)C(=O)O
100-22-1 202-831-6N,N,N.,N.-Tetramethyl-p-phenylenediamineCN(C)c1ccc(cc1)N(C)C
100-27-6 202-835-82-(4-Nitrophenyl)ethanolOCCc1ccc(cc1)[N+](=O)[O-]
100-29-8 202-837-91-Ethoxy-4-nitrobenzeneCCOc1ccc(cc1)[N+](=O)[O-]
100-37-8 202-845-2N,N-DiethylethanolamineCCN(CC)CCO
100-39-0 202-847-3alpha-BromotolueneBrCc1ccccc1
100-40-3 202-848-94-VinylcyclohexeneC=CC1CCC=CC1
100-41-4 202-849-4EthylbenzeneCCc1ccccc1
100-42-5 202-851-5StyreneC=Cc1ccccc1
100-44-7 202-853-6Benzyl chlorideClCc1ccccc1
100-46-9 202-854-1BenzylamineNCc1ccccc1
100-47-0 202-855-7BenzonitrileN#Cc1ccccc1
100-48-1 202-856-24-PyridinecarbonitrileN#Cc1ccncc1
100-50-5 202-858-33-Cyclohexene-1-carboxaldehydeO=CC1CCC=CC1
100-51-6 202-859-9Benzyl alcoholOCc1ccccc1
100-52-7 202-860-4BenzaldehydeO=Cc1ccccc1
100-53-8 202-862-5BenzenemethanethiolSCc1ccccc1
100-54-9 202-863-03-PyridinecarbonitrileN#Cc1cccnc1
100-55-0 202-864-6Nicotinyl alcoholOCc1cccnc1
100-56-1 202-865-1Mercury, chlorophenyl-Cl[Hg]c1ccccc1
100-61-8 202-870-9N-MethylanilineCNc1ccccc1
100-63-0 202-873-5PhenylhydrazineNNc1ccccc1
100-64-1 202-874-0Cyclohexanone oximeON=C1CCCCC1
100-65-2 202-875-6N-PhenylhydroxylamineONc1ccccc1
100-69-6 202-879-82-VinylpyridineC=Cc1ccccn1
100-70-9 202-880-32-PyridinecarbonitrileN#Cc1ccccn1
100-74-3 202-885-0N-EthylmorpholineCCN1CCOCC1
100-75-4 202-886-6N-NitrosopiperidineO=NN1CCCCC1
100-85-6 202-895-5Benzyltrimethylammonium hydroxideC[N+](C)(C)Cc1ccccc1
100-86-7 202-896-02-Methyl-1-phenylpropan-2-olCC(C)(O)Cc1ccccc1
100-88-9 202-898-1Cyclamic acidOS(=O)(=O)NC1CCCCC1
100-97-0 202-905-8MethenamineC1N2CN3CN1CN(C2)C3
1000-05-1 213-669-01,1,3,3,5,5,7,7-OctamethyltetrasiloxaneC[SiH](C)O[Si](C)(C)O[Si](C)(C)O[SiH](C)C
10001-13-5 PexantelO=C(N1CCN(C)CC1)C2CCCCC2
10004-44-1 233-000-6HymexazolCc1onc(O)c1
10016-20-3 233-007-4alpha-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
1002-69-3 213-691-01-ChlorodecaneCCCCCCCCCCCl
1002-84-2 213-693-1Pentadecanoic acidCCCCCCCCCCCCCCC(=O)O
10022-31-8 233-020-5Nitric acid, barium salt[Ba+2].[O-][N+]([O-])=O.[O-][N+]([O-])=O
10023-54-8 AminoquinolCCN(CC)CCCC(C)Nc2cc(C=Cc1ccccc1Cl)nc3cc(Cl)ccc23
10024-93-8 233-031-5Neodymium trichlorideCl[Nd](Cl)Cl
10025-74-8 233-039-9Dysprosium(III) chlorideCl[Dy](Cl)Cl
10025-82-8 233-043-0Indium trichlorideCl[In](Cl)Cl
10025-87-3 233-046-7Phosphoric trichlorideClP(Cl)(Cl)=O
10025-91-9 233-047-2Antimony trichlorideCl[Sb](Cl)Cl
10026-13-8 233-060-3Phosphorus pentachlorideP(Cl)(Cl)(Cl)(Cl)Cl
10026-24-1 600-050-9Cobalt sulfate heptahydrateO.O.O.O.O.O.O.[Co+2].OS(=O)(=O)O
100286-90-6 600-054-0Irinotecan hydrochlorideCCc1c2CN3C(=O)C4=C(C=C3c2nc5ccc(OC(=O)N6CCC(CC6)N7CCCCC7)cc15)[C@@](O)(CC)C(=O)OC4
100299-08-9 Pemirolast potassium[K+].CC3=CC=CN1C3=NC=C(C1=O)c2[n-]nnn2
10030-73-6 (E)-Hexadec-9-enoic acidO=C(O)CCCCCCC\C=C\CCCCCC
10032-15-2 233-106-2Hexyl 2-methylbutanoateCCCCCCOC(=O)C(C)CC
10034-93-2 233-110-4Hydrazine sulfateNN.O=S(=O)(O)O
10039-54-0 233-118-8Hydroxylamine sulfate (2:1)[NH3+]O.[NH3+]O.[O-]S(=O)(=O)[O-]
10040-45-6 233-120-9Picosulfate sodiumOS(=O)(=O)Oc1ccc(cc1)C(c2ccc(OS(=O)(=O)O)cc2)c3ccccn3
10042-59-8 233-126-12-Propyl-1-heptanolCCCCCC(CO)CCC
10043-35-3 233-139-2Boric acidOB(O)O
10043-52-4 233-140-8Calcium chloride[Ca+2].[Cl-].[Cl-]
10049-83-9 233-178-5Pyrithioxin dihydrochlorideCc1ncc(CSSCc2cnc(C)c(O)c2CO)c(CO)c1O
10052-47-8 600-107-8N,N-Diethyl-N-methylethanaminium chlorideCC[N+](C)(CC)CC
100643-71-8 DesloratadineClc2cc3CCc4cccnc4\C(=C1\CCNCC1)c3cc2
100678-32-8 Cifenline succinateO=C(O)CCC(=O)O.C2C(C1=NCCN1)C2(c3ccccc3)c4ccccc4
1007-28-9 DeisopropylatrazineCCNc1nc(N)nc(Cl)n1
1008-72-6 213-758-4Sodium 2-formylbenzenesulfonateOS(=O)(=O)c1ccccc1C=O
10081-67-1 233-215-54-(2-Phenylpropan-2-yl)-N-[4-(2-phenylpropan-2-yl)phenyl]anilineCC(C)(c1ccccc1)c2ccc(Nc3ccc(cc3)C(C)(C)c4ccccc4)cc2
1009-61-6 213-769-41,1-(1,4-Phenylene)bis-ethanoneCC(=O)c1ccc(cc1)C(=O)C
1009-93-4 213-773-62,2,4,4,6,6-Hexamethyl-1,3,5,2,4,6-triazatrisilinaneC[Si]1(C)N[Si](C)(C)N[Si](C)(C)N1
10094-34-5 233-221-81,1-Dimethyl-2-phenylethyl butanoateCCCC(=O)OC(C)(C)Cc1ccccc1
101-02-0 202-908-4Triphenyl phosphiteO(P(Oc1ccccc1)Oc2ccccc2)c3ccccc3
101-05-3 202-910-5AnilazineClc1ccccc1Nc2nc(Cl)nc(Cl)n2
101-10-0 202-915-2ClopropCC(Oc1cccc(Cl)c1)C(=O)O
101-11-1 202-916-8Benzenesulfonic acid, 3-[(ethylphenylamino)methyl]-CCN(c1ccccc1)c2c(C)cccc2S(=O)(=O)O
101-14-4 202-918-94,4'-Methylenebis(2-chloroaniline)Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl
101-18-8 202-923-63-Hydroxy-N-phenylanilineOc1cccc(Nc2ccccc2)c1
101-20-2 202-924-1TriclocarbanClc1ccc(NC(=O)Nc2ccc(Cl)c(Cl)c2)cc1
101-21-3 202-925-7ChlorprophamCC(C)OC(=O)Nc1cccc(Cl)c1
101-26-8 202-929-9Pyridostigmine bromideCN(C)C(=O)Oc1ccc[n+](C)c1
101-27-9 202-930-4BarbanClCC#CCOC(=O)Nc1cccc(Cl)c1
101-37-1 202-936-72,4,6-Tris(allyloxy)-1,3,5-triazineC=CCOc1nc(OCC=C)nc(OCC=C)n1
101-39-3 202-938-8alpha-Methyl cinnamaldehydeCc1ccccc1\C=C\C=O
101-40-6 202-939-3PropylhexedrineCNC(C)CC1CCCCC1
101-41-7 202-940-9Methyl phenylacetateCOC(=O)Cc1ccccc1
101-42-8 202-941-4FenuronCN(C)C(=O)Nc1ccccc1
101-48-4 202-945-6(2,2-Dimethoxyethyl)benzeneCOC(Cc1ccccc1)OC
101-53-1 202-950-34-BenzylphenolOc1ccc(Cc2ccccc2)cc1
101-54-2 202-951-9N-Phenyl-1,4-benzenediamineNc1ccc(Nc2ccccc2)cc1
101-55-3 202-952-4p-Bromodiphenyl etherBrc1ccc(Oc2ccccc2)cc1
101-61-1 202-959-24,4'-Methylenebis(N,N-dimethylaniline)CN(C)c1ccc(Cc2ccc(cc2)N(C)C)cc1
101-63-3 202-961-31,1'-Oxybis(4-nitrobenzene)[O-][N+](=O)c1ccc(Oc2ccc(cc2)[N+](=O)[O-])cc1
101-68-8 202-966-04,4'-Diphenylmethane diisocyanateO=C=Nc1ccc(Cc2ccc(cc2)N=C=O)cc1
101-70-2 202-968-14,4.-Dimethoxy diphenylamineCOc1ccc(Nc2ccc(OC)cc2)cc1
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