Tuesday, February 28, 2012

Computational Toxicology Research Program




Chemical Name: Silane, dichloro(chloromethyl)methyl-
IUPAC Name: dichloro(chloromethyl)methylsilane
CAS RN: 1558-33-4
Description: single chemical compound
STRUCTURE Formula: C2H5Cl3Si
Molecular Weight: 163.5056
SMILES: Cl[Si](CCl)(C)Cl
Note:


Chemical Name: 3,6,9,12-Tetraoxahexadecan-1-ol
IUPAC Name: 3,6,9,12-tetraoxahexadecan-1-ol
CAS RN: 1559-34-8
Description: single chemical compound
STRUCTURE Formula: C12H26O5
Molecular Weight: 250.3318
SMILES: OCCOCCOCCOCCOCCCC
Note:


Chemical Name: Ethanesulfonic acid, 2-hydroxy-, monosodium salt
IUPAC Name: sodium 2-hydroxyethanesulfonate
CAS RN: 1562-00-1
Description: single chemical compound
STRUCTURE Formula: C2H5NaO4S
Molecular Weight: 148.1135
SMILES: O=S(CCO)([O-])=O.[Na+]
Note: parent [107-36-8]


Chemical Name: 7-Benzofuranol, 2,3-dihydro-2,2-dimethyl-
IUPAC Name: 2,2-dimethyl-2,3-dihydro-1-benzofuran-7-ol
CAS RN: 1563-38-8
Description: single chemical compound
STRUCTURE Formula: C10H12O2
Molecular Weight: 164.2011
SMILES: OC1=CC=CC2=C1OC(C)(C)C2
Note:


Chemical Name: 7-Benzofuranol, 2,3-dihydro-2,2-dimethyl-, methylcarbamate
IUPAC Name: 2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl methylcarbamate
CAS RN: 1563-66-2
Description: single chemical compound
STRUCTURE Formula: C12H15NO3
Molecular Weight: 221.2524
SMILES: O=C(NC)OC1=CC=CC(C2)=C1OC2(C)C
Note:


Chemical Name: Cyclohexanethiol
IUPAC Name: cyclohexanethiol
CAS RN: 1569-69-3
Description: single chemical compound
STRUCTURE Formula: C6H12S
Molecular Weight: 116.2245
SMILES: SC1CCCCC1
Note:


Chemical Name: Benzoic acid, 4-formyl-, methyl ester
IUPAC Name: methyl 4-formylbenzoate
CAS RN: 1571-08-0
Description: single chemical compound
STRUCTURE Formula: C9H8O3
Molecular Weight: 164.158
SMILES: COC(=O)c1ccc(C=O)cc1
Note:


Chemical Name: Pentanedinitrile, 2-methylene-
IUPAC Name: 2-methylenepentanedinitrile
CAS RN: 1572-52-7
Description: single chemical compound
STRUCTURE Formula: C6H6N2
Molecular Weight: 106.1252
SMILES: N#CC(CCC#N)=C
Note:


Chemical Name: Octadecanoic acid, calcium salt
IUPAC Name: calcium dioctadecanoate
CAS RN: 1592-23-0
Description: single chemical compound
STRUCTURE Formula: C36H70CaO4
Molecular Weight: 607.0166
SMILES: O=C([O-])CCCCCCCCCCCCCCCCC.O=C([O-])CCCCCCCCCCCCCCCCC.[Ca+2]
Note: parent [57-11-4]


Chemical Name: Propane, 2-methoxy-2-methyl-
IUPAC Name: 1,1-dimethylethyl methyl ether
CAS RN: 1634-04-4
Description: single chemical compound
STRUCTURE Formula: C5H12O
Molecular Weight: 88.1482
SMILES: CC(OC)(C)C
Note:


Chemical Name: 1-Dodecanamine, N,N-dimethyl-, N-oxide
IUPAC Name: dodecyl(dimethyl)amine oxide
CAS RN: 1643-20-5
Description: single chemical compound
STRUCTURE Formula: C14H31NO
Molecular Weight: 229.402
SMILES: C[N+](CCCCCCCCCCCC)(C)[O-]
Note: ammonium


Chemical Name: Propanal, 2-methyl-2-(methylthio)-, oxime
IUPAC Name: (1E)-2-methyl-2-(methylthio)propanal oxime
CAS RN: 1646-75-9
Description: single chemical compound
STRUCTURE Formula: C5H11NOS
Molecular Weight: 133.2119
SMILES: N(O)=CC(SC)(C)C
Note:


Chemical Name: 1,3-Butadiene, 2,3-dichloro-
IUPAC Name: 2,3-dichlorobuta-1,3-diene
CAS RN: 1653-19-6
Description: single chemical compound
STRUCTURE Formula: C4H4Cl2
Molecular Weight: 122.9806
SMILES: ClC(C(Cl)=C)=C
Note:


Chemical Name: Oxirane, 2,2'-[(1-methylethylidene)bis(4,1-phenyleneoxymethylene)]bis-
IUPAC Name: 2,2'-[propane-2,2-diylbis(4,1-phenyleneoxymethylene)]dioxirane
CAS RN: 1675-54-3
Description: single chemical compound
STRUCTURE Formula: C21H24O4
Molecular Weight: 340.4129
SMILES: CC(C1=CC=C(OCC2CO2)C=C1)(C3=CC=C(OCC4CO4)C=C3)C
Note:


Chemical Name: 1,4-Benzenedicarboxylic acid, monomethyl ester
IUPAC Name: 4-(methoxycarbonyl)benzoic acid
CAS RN: 1679-64-7
Description: single chemical compound
STRUCTURE Formula: C9H8O4
Molecular Weight: 180.1574
SMILES: O=C(OC)C1=CC=C(C(O)=O)C=C1
Note:


Chemical Name: 1-Octanesulfonamide, N-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-(2-hydroxyethyl)-
IUPAC Name: N-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-(2-hydroxyethyl)octane-1-sulfonamide
CAS RN: 1691-99-2
Description: single chemical compound
STRUCTURE Formula: C12H10F17NO3S
Molecular Weight: 571.2506
SMILES: O=S(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)(N(CCO)CC)=O
Note:


Chemical Name: Ethanol, 2-[2-(dimethylamino)ethoxy]-
IUPAC Name: 2-[2-(dimethylamino)ethoxy]ethanol
CAS RN: 1704-62-7
Description: single chemical compound
STRUCTURE Formula: C6H15NO2
Molecular Weight: 133.1888
SMILES: OCCOCCN(C)C
Note:


Chemical Name: Phenol, 4,4',4''-[(2,4,6-trimethyl-1,3,5-benzenetriyl)tris(methylene)]tris[2,6-bis(1,1-dimethylethyl)-
IUPAC Name: 4,4',4''-[(2,4,6-trimethylbenzene-1,3,5-triyl)trimethanediyl]tris(2,6-di-tert-butylphenol)
CAS RN: 1709-70-2
Description: single chemical compound
STRUCTURE Formula: C54H78O3
Molecular Weight: 775.1953
SMILES: OC1=C(C(C)(C)C)C=C(CC2=C(C)C(CC4=CC(C(C)(C)C)=C(C(C(C)(C)C)=C4)O)=C(C)C(CC3=CC(C(C)(C)C)=C(C(C(C)(C)C)=C3)O)=C2C)C=C1C(C)(C)C
Note:


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