Wednesday, February 29, 2012

Computational Toxicology Research Program




Chemical Name: Phenol, (1-methylethyl)-
IUPAC Name: 4-isopropylphenol
CAS RN: 25168-06-3
Description: mixture or formulation
STRUCTURE Formula: C9H12O
Molecular Weight: 136.191
SMILES: OC1=CC=C(C(C)C)C=C1
Note: mixture of 2- [88-69-7], 3- [618-45-1], and 4- [99-89-8] isopropylphenol, structure shown 4-


Chemical Name: Acetic acid, 2,2'-[(dibutylstannylene)bis(thio)]bis-, diisooctyl ester
IUPAC Name: 6-methylheptyl 4,4-dibutyl-14-methyl-7-oxo-8-oxa-3,5-dithia-4-stannapentadecan-1-oate
CAS RN: 25168-24-5
Description: mixture or formulation
STRUCTURE Formula: C28H56O4S2Sn
Molecular Weight: 639.5818
SMILES: O=C(OCCCCCC(C)C)CS[Sn](CCCC)(CCCC)SCC(OCCCCCC(C)C)=O
Note: mixture of isooctyl isomers structure shown 6-methylheptyll


Chemical Name: Hexene
IUPAC Name: (2E)-hex-2-ene
CAS RN: 25264-93-1
Description: mixture or formulation
STRUCTURE Formula: C6H12
Molecular Weight: 84.1595
SMILES: CCC/C=C/C
Note: mixture of 1,2,3-hexene and their Z,E isomers, structure shown 2E


Chemical Name: Propanol, oxybis-
IUPAC Name: 1,1'-oxydipropan-1-ol
CAS RN: 25265-71-8
Description: mixture or formulation
STRUCTURE Formula: C6H14O3
Molecular Weight: 134.1736
SMILES: OC(OC(O)CC)CC
Note: mixture of 1,1'-; 2,2'-; and 3,3'-oxydipropan-1-ol, structure shown 1,1'-


Chemical Name: Propanoic acid, 2-methyl-, monoester with 2,2,4-trimethyl-1,3-pentanediol
IUPAC Name: 3-hydroxy-2,2,4-trimethylpentyl 2-methylpropanoate
CAS RN: 25265-77-4
Description: mixture or formulation
STRUCTURE Formula: C12H24O3
Molecular Weight: 216.3172
SMILES: OC(C(C)C)C(C)(C)COC(C(C)C)=O
Note: mixture of esters, structure shown 3-hydroxy-2,2,4-trimethylpentyl


Chemical Name: Benzene, bis(1-methylethyl)-
IUPAC Name: 1,2-diisopropylbenzene
CAS RN: 25321-09-9
Description: mixture or formulation
STRUCTURE Formula: C12H18
Molecular Weight: 162.2713
SMILES: CC(C)C1=CC=CC=C1C(C)C
Note: mixture of 1,2- [577-55-9]; 1,3- [99-62-7]; and 1,4-diisopropylbenzene [100-18-5], structure shown 1,2-


Chemical Name: Benzene, methyldinitro-
IUPAC Name: 1-methyl-2,4-dinitrobenzene
CAS RN: 25321-14-6
Description: mixture or formulation
STRUCTURE Formula: C7H6N2O4
Molecular Weight: 182.1335
SMILES: CC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-]
Note:


Chemical Name: Benzenesulfonic acid, dimethyl-
IUPAC Name: 2,3-dimethylbenzenesulfonic acid
CAS RN: 25321-41-9
Description: mixture or formulation
STRUCTURE Formula: C8H10O3S
Molecular Weight: 186.2282
SMILES: O=S(C1=CC=CC(C)=C1C)(O)=O
Note: mixture of 2,3-; 2,4-; 2,5; and 2,6-dimethylbenzenesulfonic acid, structure shown 2,3-


Chemical Name: Naphthalenesulfonic acid, dinonyl-
IUPAC Name: 2,3-dinonylnaphthalene-1-sulfonic acid
CAS RN: 25322-17-2
Description: mixture or formulation
STRUCTURE Formula: C28H44O3S
Molecular Weight: 460.7122
SMILES: O=S(C1=C(CCCCCCCCC)C(CCCCCCCCC)=CC2=C1C=CC=C2)(O)=O
Note: mixture of isomers, structure shown 2,3-dinonyl


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