Sunday, February 26, 2012

Computational Toxicology Research Program




Chemical Name: Phenol, 4,4'-sulfonylbis-
IUPAC Name: 4,4'-sulfonyldiphenol
CAS RN: 80-09-1
Description: single chemical compound
STRUCTURE Formula: C12H10O4S
Molecular Weight: 250.2686
SMILES: S(C1C=CC(=CC=1)O)(C2=CC=C(C=C2)O)(=O)=O
Note:


Chemical Name: Silane, dichlorodiphenyl-
IUPAC Name: dichloro(diphenyl)silane
CAS RN: 80-10-4
Description: single chemical compound
STRUCTURE Formula: C12H10Cl2Si
Molecular Weight: 253.1993
SMILES: Cl[Si](C1=CC=CC=C1)(C2=CC=CC=C2)Cl
Note:


Chemical Name: Hydroperoxide, 1-methyl-1-phenylethyl
IUPAC Name: 1-methyl-1-phenylethyl hydroperoxide
CAS RN: 80-15-9
Description: single chemical compound
STRUCTURE Formula: C9H12O2
Molecular Weight: 152.1904
SMILES: O(O)C(c(cccc1)c1)(C)C
Note:


Chemical Name: 3-Cyclohexene-1-methanol, .alpha.,.alpha.,4-trimethyl-, acetate
IUPAC Name: 1-methyl-1-(4-methylcyclohex-3-en-1-yl)ethyl acetate
CAS RN: 80-26-2
Description: single chemical compound
STRUCTURE Formula: C12H20O2
Molecular Weight: 196.286
SMILES: O=C(C)OC(C)(C)C1CC=C(C)CC1
Note:


Chemical Name: Peroxide, bis(1-methyl-1-phenylethyl)
IUPAC Name: 1,1'-(dioxydipropane-2,2-diyl)dibenzene
CAS RN: 80-43-3
Description: single chemical compound
STRUCTURE Formula: C18H22O2
Molecular Weight: 270.3661
SMILES: O(OC(c(cccc1)c1)(C)C)C(c(cccc2)c2)(C)C
Note:


Chemical Name: Phenol, 4-(1,1-dimethylpropyl)-
IUPAC Name: 4-(1,1-dimethylpropyl)phenol
CAS RN: 80-46-6
Description: single chemical compound
STRUCTURE Formula: C11H16O
Molecular Weight: 164.2441
SMILES: C(C1C=CC(=CC=1)O)(CC)(C)C
Note:


Chemical Name: Benzenesulfonic acid, 4,4'-oxybis-, dihydrazide
IUPAC Name: 4,4'-oxydibenzenesulfonohydrazide
CAS RN: 80-51-3
Description: single chemical compound
STRUCTURE Formula: C12H14N4O5S2
Molecular Weight: 358.3934
SMILES: O=S(C1=CC=C(OC2=CC=C(S(=O)(NN)=O)C=C2)C=C1)(NN)=O
Note:


Chemical Name: Benzenepropanal, 4-(1,1-dimethylethyl)-.alpha.-methyl-
IUPAC Name: 3-(4-tert-butylphenyl)-2-methylpropanal
CAS RN: 80-54-6
Description: single chemical compound
STRUCTURE Formula: C14H20O
Molecular Weight: 204.308
SMILES: O=CC(C)CC1=CC=C(C(C)(C)C)C=C1
Note:


Chemical Name: Bicyclo[3.1.1]hept-2-ene, 2,6,6-trimethyl-
IUPAC Name: 2,6,6-trimethylbicyclo[3.1.1]hept-2-ene
CAS RN: 80-56-8
Description: single chemical compound
STRUCTURE Formula: C10H16
Molecular Weight: 136.234
SMILES: CC1(C)C2C(C)=CCC1C2
Note:


Chemical Name: 2-Propenoic acid, 2-methyl-, methyl ester
IUPAC Name: methyl methacrylate
CAS RN: 80-62-6
Description: single chemical compound
STRUCTURE Formula: C5H8O2
Molecular Weight: 100.1158
SMILES: O=C(C(=C)C)OC
Note:


Chemical Name: 1,2-Benzisothiazol-3(2H)-one, 1,1-dioxide
IUPAC Name: 1,2-benzisothiazol-3(2H)-one 1,1-dioxide
CAS RN: 81-07-2
Description: single chemical compound
STRUCTURE Formula: C7H5NO3S
Molecular Weight: 183.1845
SMILES: C12=C(C(=O)NS1(=O)=O)C=CC=C2
Note:


Chemical Name: 1-Naphthalenesulfonic acid, 2-amino-
IUPAC Name: 2-aminonaphthalene-1-sulfonic acid
CAS RN: 81-16-3
Description: single chemical compound
STRUCTURE Formula: C10H9NO3S
Molecular Weight: 223.2484
SMILES: C1(=C2C(=CC=C1N)C=CC=C2)S(=O)(O)=O
Note:


Chemical Name: 1H,3H-Naphtho[1,8-cd]pyran-1,3-dione
IUPAC Name: 1H,3H-benzo[de]isochromene-1,3-dione
CAS RN: 81-84-5
Description: single chemical compound
STRUCTURE Formula: C12H6O3
Molecular Weight: 198.1742
SMILES: O=C(C3=C2C1=CC=CC2=CC=C3)OC1=O
Note:


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