Monday, March 5, 2012

Computational Toxicology Research Program




Chemical Name: Benzenesulfonic acid, undecyl-, sodium salt
IUPAC Name: sodium 4-(1-ethylnonyl)benzenesulfonate
CAS RN: 27636-75-5
Description: mixture or formulation
STRUCTURE Formula: C17H27NaO3S
Molecular Weight: 334.4492
SMILES: [O-]S(C1=CC=C(C(CC)CCCCCCCC)C=C1)(=O)=O.[Na+]
Note: mixture of alkyl derivatives with attachment to benzene ring varying; structure shown attached at C3 of undecyl chain


Chemical Name: Butoxypropan-1-ol
IUPAC Name: 1-butoxypropan-1-ol
CAS RN: 29387-86-8
Description: single chemical compound
STRUCTURE Formula: C7H16O2
Molecular Weight: 132.2007
SMILES: OC(OCCCC)CC
Note:


Chemical Name: Propanol, 1(or 2)-(2-butoxymethylethoxy)-
IUPAC Name: 1-(3-butoxypropoxy)propan-1-ol
CAS RN: 35884-42-5
Description: mixture or formulation
STRUCTURE Formula: C10H22O3
Molecular Weight: 190.2799
SMILES: OC(OCCCOCCCC)CC
Note: mixture of 1- and 2- (3-butoxypropoxy), structure shown 1-


Chemical Name: 2-naphthalenesulfonic acid, polymer with formaldehyde, sodium salt
IUPAC Name: disodium 5-[(7-sulfonato-1-naphthyl)methyl]naphthalene-2-sulfonate
CAS RN: 36290-04-7
Description: macromolecule
STRUCTURE Formula: C21H14Na2O6S2
Molecular Weight: 472.4418
SMILES: O=S(C4=CC1=C(C=C4)C=CC=C1CC2=CC=CC3=C2C=CC(S(=O)([O-])=O)=C3)([O-])=O.[Na+].[Na+]
Note:


Chemical Name: Nonanedioic acid, dilithium salt
IUPAC Name: dilithium azelaate
CAS RN: 38900-29-7
Description: single chemical compound
STRUCTURE Formula: C9H14Li2O4
Molecular Weight: 200.0871
SMILES: O=C([O-])CCCCCCCC([O-])=O.[Li+].[Li+]
Note: parent [123-99-9]


Chemical Name: phenoxy-propan-2-ol (mixed isomer)
IUPAC Name: 1-phenoxypropan-2-ol
CAS RN: 41593-38-8
Description: mixture or formulation
STRUCTURE Formula: C9H12O2
Molecular Weight: 152.1904
SMILES: OC(C)COC1=CC=CC=C1
Note: mixture of isomers, structure shown 1-phenoxypropan-2-ol


Chemical Name: 2-Oxetanone, 4-pentadecylidene-3-tetradecyl-
IUPAC Name: (4Z)-4-pentadecylidene-3-tetradecyloxetan-2-one
CAS RN: 42272-70-8
Description: mixture or formulation
STRUCTURE Formula: C32H60O2
Molecular Weight: 476.8176
SMILES: O=C(C1CCCCCCCCCCCCCC)OC1=C/CCCCCCCCCCCCCC
Note: mixture of Z,E isomers, structure shown Z


Chemical Name: Sodium dichloro-s-triazinetrione dihydrate
IUPAC Name: sodium 1,5-dichloro-4,6-dioxo-1,3,5-triazinan-2-olate dihydrate
CAS RN: 51580-86-0
Description: single chemical compound
STRUCTURE Formula: C3H6Cl2N3NaO5
Molecular Weight: 257.9926
SMILES: O=C(N(Cl)C([O-])N1)N(Cl)C1=O.O.O.[Na+]
Note: parent [2782-57-2]


Chemical Name: Benzoic acid, 2-[4-(dibutylamino)-2-hydroxybenzoyl
IUPAC Name: 2-[4-(dibutylamino)-2-hydroxybenzoyl]benzoic acid
CAS RN: 54574-82-2
Description: single chemical compound
STRUCTURE Formula: C22H27NO4
Molecular Weight: 369.4541
SMILES: O=C(O)C1=C(C(C2=C(O)C=C(N(CCCC)CCCC)C=C2)=O)C=CC=C1
Note:


Chemical Name: 4-Undecylidine-3-decyloxetan-2-one
IUPAC Name: (4Z)-3-decyl-4-undecylideneoxetan-2-one
CAS RN: 55680-03-0
Description: mixture or formulation
STRUCTURE Formula: C24H44O2
Molecular Weight: 364.605
SMILES: O=C(C1CCCCCCCCCC)OC1=C/CCCCCCCCCC
Note: mixture of Z,E isomers, structure shown Z, stereochem


Chemical Name: 2-Oxetanone, 4-(8Z)-8-heptadecenylidene-3-(7Z)-7-hexadecenyl-
IUPAC Name: 4-[(8Z)-heptadec-8-en-1-yl]-3-[(7Z)-hexadec-7-en-1-yl]oxetan-2-one
CAS RN: 56000-16-9
Description: single chemical compound
STRUCTURE Formula: C36H66O2
Molecular Weight: 530.908
SMILES: O=C1OC(CCCCCCCC=C/CCCCCCCC)C1CCCCCCC=C/CCCCCCCC
Note: stereochem


Chemical Name: Phenol, tetrapropylene-
IUPAC Name: 4-(2,4-dimethyl-3-propylheptyl)phenol
CAS RN: 57427-55-1
Description: mixture or formulation
STRUCTURE Formula: C18H30O
Molecular Weight: 262.4302
SMILES: OC1=CC=C(CC(C)C(CCC)C(C)CCC)C=C1
Note: mixture of isomers, structure shown 4-


Chemical Name: Phosphonic acid, (1-hydroxyethylidene)bis-, tripotassium salt
IUPAC Name: tripotassium [1-hydroxy-1-(hydroxyphosphinato)ethyl]phosphonate
CAS RN: 60376-08-1
Description: single chemical compound
STRUCTURE Formula: C2H5K3O7P2
Molecular Weight: 320.2993
SMILES: O=P([O-])(C(O)(C)P([O-])([O-])=O)O.[K+].[K+].[K+]
Note: parent [2809-21-4]


Chemical Name: 2H-Benzimidazole-2-thione, 1,3-dihydro-4(or 5)-methyl-, zinc salt (2:1)
IUPAC Name: zinc 4-methyl-2-thioxo-2,3-dihydrobenzimidazol-1-ide 7-methyl-2-thioxo-2,3-dihydrobenzimidazol-1-ide
CAS RN: 61617-00-3
Description: mixture or formulation
STRUCTURE Formula: C16H14N4S2Zn
Molecular Weight: 391.8482
SMILES: S=C1NC2=C(C=CC=C2C)[N-]1.S=C3[N-]C4=C(C=CC=C4C)N3.[Zn+2]
Note: mixture of 4- and 5-methyl, structure shown 4- parent [53988-10-6]


Chemical Name: Phosphonic acid, [[(phosphonomethyl)imino]bis[2,1-ethanediylnitrilobis(methylene)]]tetrakis-, pentasodium salt
IUPAC Name: pentasodium hydrogen {[bis(2-{bis[(hydroxyphosphinato)methyl]amino}ethyl)amino]methyl}phosphonate
CAS RN: 61792-09-4
Description: single chemical compound
STRUCTURE Formula: C9H22N3Na5O15P5
Molecular Weight: 682.1003
SMILES: O=P([O-])(CN(CP([O-])(O)=O)CCN(CCN(CP(O)([O-])=O)CP(O)([O-])=O)CP([O-])(O)=O)O.[Na+].[Na+].[Na+].[Na+].[Na+]
Note:


Chemical Name: Naphtha, petroleum, polymn.
IUPAC Name:
CAS RN: 64741-72-6
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:


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