Sunday, February 26, 2012

Computational Toxicology Research Program




Chemical Name: Ethane, 1,1,2,2-tetrachloro-
IUPAC Name: 1,1,2,2-tetrachloroethane
CAS RN: 79-34-5
Description: single chemical compound
STRUCTURE Formula: C2H2Cl4
Molecular Weight: 167.8493
SMILES: ClC(C(Cl)Cl)Cl
Note:


Chemical Name: Acetyl chloride, dichloro-
IUPAC Name: dichloroacetyl chloride
CAS RN: 79-36-7
Description: single chemical compound
STRUCTURE Formula: C2HCl3O
Molecular Weight: 147.3877
SMILES: O=C(C(Cl)Cl)Cl
Note:


Chemical Name: Ethene, chlorotrifluoro-
IUPAC Name: 1-chloro-1,2,2-trifluoroethene
CAS RN: 79-38-9
Description: single chemical compound
STRUCTURE Formula: C2ClF3
Molecular Weight: 116.4696
SMILES: Cl/C(F)=C(F)/F
Note:


Chemical Name: 2-Propenoic acid, 2-methyl-
IUPAC Name: 2-methylacrylic acid
CAS RN: 79-41-4
Description: single chemical compound
STRUCTURE Formula: C4H6O2
Molecular Weight: 86.0892
SMILES: CC(=C)C(O)=O
Note:


Chemical Name: Propane, 2-nitro-
IUPAC Name: 2-nitropropane
CAS RN: 79-46-9
Description: single chemical compound
STRUCTURE Formula: C3H7NO2
Molecular Weight: 89.0932
SMILES: CC([N+](=O)[O-])C
Note:


Chemical Name: Bicyclo[2.2.1]heptane, 2,2-dimethyl-3-methylene-
IUPAC Name: 2,2-dimethyl-3-methylenebicyclo[2.2.1]heptane
CAS RN: 79-92-5
Description: single chemical compound
STRUCTURE Formula: C10H16
Molecular Weight: 136.234
SMILES: CC1(C)C(C2)CCC2C1=C
Note: racemic mixture of d- [5794-03-6] and l- [5794-04-7]


Chemical Name: Phenol, 4,4'-(1-methylethylidene)bis[2,6-dibromo-
IUPAC Name: 4,4'-propane-2,2-diylbis(2,6-dibromophenol)
CAS RN: 79-94-7
Description: single chemical compound
STRUCTURE Formula: C15H12Br4O2
Molecular Weight: 543.8706
SMILES: C(C)(C)(c1cc(Br)c(O)c(Br)c1)c2cc(Br)c(O)c(Br)c2
Note:


Chemical Name: Phenol, 4,4'-(1-methylethylidene)bis[2-(1,1-dimethylethyl)-
IUPAC Name: 4,4'-propane-2,2-diylbis(2-tert-butylphenol)
CAS RN: 79-96-9
Description: single chemical compound
STRUCTURE Formula: C23H32O2
Molecular Weight: 340.499
SMILES: OC1=C(C(C)(C)C)C=C(C(C)(C)C2=CC(C(C)(C)C)=C(C=C2)O)C=C1
Note:


Chemical Name: Phenol, 4,4'-(1-methylethylidene)bis-
IUPAC Name: 4,4'-propane-2,2-diyldiphenol
CAS RN: 80-05-7
Description: single chemical compound
STRUCTURE Formula: C15H16O2
Molecular Weight: 228.2902
SMILES: C(C1C=CC(=CC=1)O)(C2=CC=C(C=C2)O)(C)C
Note:


Chemical Name: Benzene, 1,1'-sulfonylbis[4-chloro-
IUPAC Name: 1,1'-sulfonylbis(4-chlorobenzene)
CAS RN: 80-07-9
Description: single chemical compound
STRUCTURE Formula: C12H8Cl2O2S
Molecular Weight: 287.1617
SMILES: S(=O)(=O)(c1ccc(Cl)cc1)c2ccc(Cl)cc2
Note:


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