Thursday, March 1, 2012

Computational Toxicology Research Program




Chemical Name: Poly[imino(1,6-dioxo-1,6-hexanediyl)imino-1,6-hexanediyl]
IUPAC Name: N-(6-aminohexyl)-6-oxoheptanamide
CAS RN: 32131-17-2
Description: macromolecule
STRUCTURE Formula: C13H26N2O2
Molecular Weight: 242.3577
SMILES: O=C(CCCCC(NCCCCCCN)=O)C
Note:


Chemical Name: Cyclohexanol, 4-(1,1-dimethylethyl)-, acetate
IUPAC Name: 4-tert-butylcyclohexyl acetate
CAS RN: 32210-23-4
Description: mixture or formulation
STRUCTURE Formula: C12H22O2
Molecular Weight: 198.3019
SMILES: O=C(C)OC1CCC(C(C)(C)C)CC1
Note: mixture of o-, m-, p- isomers, structure shown p-


Chemical Name: 2-Propenoic acid, 2-methyl-, octadecyl ester
IUPAC Name: octadecyl methacrylate
CAS RN: 32360-05-7
Description: single chemical compound
STRUCTURE Formula: C22H42O2
Molecular Weight: 338.5677
SMILES: O=C(OCCCCCCCCCCCCCCCCCC)C(C)=C
Note:


Chemical Name: Benzene, 1,1'-oxybis-, pentabromo deriv.
IUPAC Name: 1,2,4-tribromo-5-(2,4-dibromophenoxy)benzene
CAS RN: 32534-81-9
Description: mixture or formulation
STRUCTURE Formula: C12H5Br5O
Molecular Weight: 564.6875
SMILES: BrC2=C(C=C(Br)C(Br)=C2)OC1=CC=C(Br)C=C1Br
Note: mixture of phenoxybenzene derivatives containing 5 Br, structure shown 1,2,4-tribromo-5-(2,4-dibromophenoxy)benzene


Chemical Name: Benzene, 1,1'-oxybis-, octabromo deriv.
IUPAC Name: 1,1'-oxybis(2,3,4,5-tetrabromobenzene)
CAS RN: 32536-52-0
Description: mixture or formulation
STRUCTURE Formula: C12H2Br8O
Molecular Weight: 801.3757
SMILES: Brc1c(cc(Br)c(Br)c1Br)Oc2cc(Br)c(Br)c(Br)c2Br
Note: 12 possible isomers, structure shown 1,1'-oxybis(2,3,4,5-tetrabromobenzene)


Chemical Name: Benzenepropanoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-, hydrazide
IUPAC Name: 3-(3,5-di-tert-butyl-4-hydroxyphenyl)propanohydrazide
CAS RN: 32687-77-7
Description: single chemical compound
STRUCTURE Formula: C17H28N2O2
Molecular Weight: 292.4164
SMILES: O=C(NN)CCC1=CC(C(C)(C)C)=C(O)C(C(C)(C)C)=C1
Note:


Chemical Name: Benzenepropanoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-, 2-[3-[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]-1-oxopropyl]hydrazide
IUPAC Name: 3-(3,5-di-tert-butyl-4-hydroxyphenyl)-N'-[3-(3,5-di-tert-butyl-4-hydroxyphenyl)propanoyl]propanohydrazide
CAS RN: 32687-78-8
Description: single chemical compound
STRUCTURE Formula: C34H52N2O4
Molecular Weight: 552.7877
SMILES: O=C(NNC(CCC2=CC(C(C)(C)C)=C(O)C(C(C)(C)C)=C2)=O)CCC1=CC(C(C)(C)C)=C(O)C(C(C)(C)C)=C1
Note:


Chemical Name: Phosphoric acid, 1,2-ethanediyl tetrakis(2-chloroethyl) ester
IUPAC Name: tetrakis(2-chloroethyl) ethane-1,2-diyl bis(phosphate)
CAS RN: 33125-86-9
Description: single chemical compound
STRUCTURE Formula: C10H20Cl4O8P2
Molecular Weight: 472.0205
SMILES: O=P(OCCOP(OCCCl)(OCCCl)=O)(OCCCl)OCCCl
Note:


Chemical Name: 1,2,4-Triazin-5(2H)-one, 4-amino-6-(1,1-dimethylethyl)-3,4-dihydro-3-thioxo-
IUPAC Name: 4-amino-6-tert-butyl-3-thioxo-3,4-dihydro-1,2,4-triazin-5(2H)-one
CAS RN: 33509-43-2
Description: single chemical compound
STRUCTURE Formula: C7H12N4OS
Molecular Weight: 200.2614
SMILES: O=C1N(N)C(NN=C1C(C)(C)C)=S
Note: tautomers


Chemical Name: Hexanedioic acid, diisononyl ester
IUPAC Name: bis(7-methyloctyl) adipate
CAS RN: 33703-08-1
Description: mixture or formulation
STRUCTURE Formula: C24H46O4
Molecular Weight: 398.6196
SMILES: O=C(OCCCCCCC(C)C)CCCCC(OCCCCCCC(C)C)=O
Note: mixture of isononyl isomers, structure shown 7-methyloctyl


Chemical Name: Propanol, 1(or 2)-(2-methoxymethylethoxy)-
IUPAC Name: 1-(3-methoxypropoxy)propan-1-ol
CAS RN: 34590-94-8
Description: mixture or formulation
STRUCTURE Formula: C7H16O3
Molecular Weight: 148.2001
SMILES: OC(OCCCOC)CC
Note: mixture of 1- and 2-(3-methoxypropoxy)propan-1-ol, structure shown 1-


Chemical Name: Phenol, methyl-, sodium salt
IUPAC Name: sodium 2-methylphenolate
CAS RN: 34689-46-8
Description: mixture or formulation
STRUCTURE Formula: C7H7NaO
Molecular Weight: 130.1196
SMILES: [O-]C1=CC=CC=C1C.[Na+]
Note: mixture of o-, m-, p- isomers, structure shown o-, parent [1319-77-3]


Chemical Name: Benzenepropanoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-, 1,6-hexanediyl ester
IUPAC Name: hexane-1,6-diyl bis[3-(3,5-di-tert-butyl-4-hydroxyphenyl)propanoate]
CAS RN: 35074-77-2
Description: single chemical compound
STRUCTURE Formula: C40H62O6
Molecular Weight: 638.9167
SMILES: O=C(OCCCCCCOC(CCC2=CC(C(C)(C)C)=C(O)C(C(C)(C)C)=C2)=O)CCC1=CC(C(C)(C)C)=C(O)C(C(C)(C)C)=C1
Note:


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