Monday, March 5, 2012

Computational Toxicology Research Program




Chemical Name: 1,6-Hexanediaminium, N,N,N',N'-tetrabutyl-N,N'-diethyl-, dihydroxide
IUPAC Name: N,N,N',N'-tetrabutyl-N,N'-diethylhexane-1,6-diaminium dihydroxide
CAS RN: 111960-92-0
Description: single chemical compound
STRUCTURE Formula: C26H60N2O2
Molecular Weight: 432.7668
SMILES: CC[N+](CCCC)(CCCC)CCCCCC[N+](CCCC)(CC)CCCC.[OH-].[OH-]
Note:


Chemical Name: Cyclohexanemethanol, 4-[(ethenyloxy)methyl]-
IUPAC Name: {4-[(vinyloxy)methyl]cyclohexyl}methanol
CAS RN: 114651-37-5
Description: single chemical compound
STRUCTURE Formula: C10H18O2
Molecular Weight: 170.2487
SMILES: OCC1CCC(COC=C)CC1
Note:


Chemical Name: Thiophene-3-ol, 2,4-dimethyl-
IUPAC Name: 2,4-dimethylthiophene-3-ol
CAS RN: 121144-97-6
Description: single chemical compound
STRUCTURE Formula: C6H8OS
Molecular Weight: 128.1921
SMILES: OC1=C(C)SC=C1C
Note: tautomers


Chemical Name: Formaldehyde, reaction products with calcium hydroxide, methylamine, sulfur and tetrapropylenephenol
IUPAC Name:
CAS RN: 122384-80-9
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
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Chemical Name: Formaldehyde, reaction products with methylamine and tetrapropylenephenol
IUPAC Name:
CAS RN: 122384-81-0
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:


Chemical Name: Phenol, tetrapropylene-, sulfurized, calcium salts
IUPAC Name:
CAS RN: 122384-85-4
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:


Chemical Name: Phenol, tetrapropylene-, sulfurized, carbonates, calcium salts, overbased
IUPAC Name:
CAS RN: 122384-87-6
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:


Chemical Name: Alkenes, C2-3, hydroformylation products, C3-12 fraction
IUPAC Name:
CAS RN: 124945-54-6
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
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Chemical Name: Benzene, (2-bromoethyl)-, ar-bromo derivs.
IUPAC Name: 1,3-dibromo-5-(2-bromoethyl)benzene
CAS RN: 125904-10-1
Description: mixture or formulation
STRUCTURE Formula: C8H7Br3
Molecular Weight: 342.8532
SMILES: BrCCC1=CC(Br)=CC(Br)=C1
Note: mixture of bromobenzenes, structure shown dibromo


Chemical Name: Alkenes, C2-3, hydroformylation products, C6-24 fraction
IUPAC Name:
CAS RN: 125997-22-0
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:


Chemical Name: Lubricating oils, used, residues
IUPAC Name:
CAS RN: 129893-17-0
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:


Chemical Name: L-Aspartic acid, monoammonium salt
IUPAC Name: ammonium (2S)-2-amino-3-carboxypropanoate
CAS RN: 130296-88-7
Description: single chemical compound
STRUCTURE Formula: C4H10N2O4
Molecular Weight: 150.1332
SMILES: O=C([O-])[C@@H](N)CC(O)=O.[NH4+]
Note: stereochem


Chemical Name: Tar acids, C3-4-alkylphenol fraction
IUPAC Name:
CAS RN: 143400-68-4
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:


Chemical Name: 3-Pentanone, 1,2,4-trichloro-2-methyl-
IUPAC Name: 1,2,4-trichloro-2-methylpentan-3-one
CAS RN: 145556-04-3
Description: single chemical compound
STRUCTURE Formula: C6H9Cl3O
Molecular Weight: 203.4941
SMILES: O=C(C(Cl)C)C(Cl)(C)CCl
Note:


Chemical Name: Benzene, mono-C10-13-alkyl derivs., fractionation bottoms, heavy ends, sulfonated, sodium salts
IUPAC Name:
CAS RN: 148520-82-5
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:


Chemical Name: Alkenes, C16 .alpha.-, isomerized
IUPAC Name:
CAS RN: 148617-57-6
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:


Chemical Name: Alkenes, C18 .alpha.-, isomerized
IUPAC Name:
CAS RN: 148617-59-8
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:


Chemical Name: Benzene, 1,2-dimethyl-, polypropene derivs., sulfonated, mixed with sulfonated benzene polypropene derivs., calcium salts
IUPAC Name:
CAS RN: 151183-32-3
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:


Chemical Name: Benzene, mono-C12-13-branched alkyl derivs.
IUPAC Name: (7-ethyldecyl)benzene
CAS RN: 151911-57-8
Description: mixture or formulation
STRUCTURE Formula: C18H30
Molecular Weight: 246.4308
SMILES: CCC(CCC)CCCCCCC1=CC=CC=C1
Note: mixture of branched alkylbenzenes, structure shown 7-ethyldecyl


Chemical Name: Benzene, mono-C12-13-branched alkyl derivs., fractionation bottoms
IUPAC Name:
CAS RN: 151911-58-9
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:


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