Sunday, March 4, 2012

Computational Toxicology Research Program




Chemical Name: Fatty acids, tall-oil, magnesium salts
IUPAC Name:
CAS RN: 67701-23-9
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:


Chemical Name: Glycerides, C14-18 mono- and di-
IUPAC Name:
CAS RN: 67701-33-1
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:


Chemical Name: Glycerides, palm-oil mono- and di-, hydrogenated
IUPAC Name:
CAS RN: 67784-87-6
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:


Chemical Name: Benzenesulfonic acid, 2,2'-(1,2-ethenediyl)bis[5-[[4-[bis(2-hydroxypropyl)amino]-6-[(4-sulfophenyl)amino]-1,3,5-triazin-2-yl]amino]-, tetrasodium salt
IUPAC Name: tetrasodium 2,2'-(E)-ethene-1,2-diylbis[5-({4-[bis(2-hydroxypropyl)amino]-6-[(4-sulfonatophenyl)amino]-1,3,5-triazin-2-yl}amino)benzenesulfonate]
CAS RN: 67786-25-8
Description: single chemical compound
STRUCTURE Formula: C44H48N12Na4O16S4
Molecular Weight: 1221.1418
SMILES: O=S(C1=CC(NC3=NC(NC4=CC=C(S(=O)([O-])=O)C=C4)=NC(N(CC(O)C)CC(O)C)=N3)=CC=C1/C=C/C2=CC=C(NC5=NC(NC6=CC=C(S(=O)([O-])=O)C=C6)=NC(N(CC(O)C)CC(O)C)=N5)C=C2S(=O)([O-])=O)([O-])=O.[Na+].[Na+].[Na+].[Na+]
Note:


Chemical Name: Isononanoic acid, compd. with 2,2',2''-nitrilotris[ethanol] (1:1)
IUPAC Name: 7-methyloctanoic acid - 2,2',2''-nitrilotriethanol (1:1)
CAS RN: 67801-51-8
Description: mixture or formulation
STRUCTURE Formula: C15H33NO5
Molecular Weight: 307.4262
SMILES: O=C(O)CCCCCC(C)C.OCCN(CCO)CCO
Note: mixture of isononyl isomers, structure shown 7-methyloctyl


Chemical Name: Ethanaminium, N,N-dimethyl-2-[(1-oxooctadecyl)oxy]-N-[2-[(1-oxooctadecyl)oxy]ethyl]-, chloride
IUPAC Name: N,N-dimethyl-2-(stearoyloxy)-N-[2-(stearoyloxy)ethyl]ethanaminium chloride
CAS RN: 67846-68-8
Description: single chemical compound
STRUCTURE Formula: C42H84ClNO4
Molecular Weight: 702.5737
SMILES: O=C(CCCCCCCCCCCCCCCCC)OCC[N+](CCOC(CCCCCCCCCCCCCCCCC)=O)(C)C.[Cl-]
Note: ammonium


Chemical Name: 1-Triacontanol, aluminum salt
IUPAC Name: aluminum tritriacontan-1-olate
CAS RN: 67905-26-4
Description: single chemical compound
STRUCTURE Formula: C90H183AlO3
Molecular Weight: 1340.3958
SMILES: [O-]CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC.[O-]CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC.[O-]CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC.[Al+3]
Note: parent [593-50-0]


Chemical Name: Methanol, (dibutylamino)-
IUPAC Name: (dibutylamino)methanol
CAS RN: 67953-77-9
Description: single chemical compound
STRUCTURE Formula: C9H21NO
Molecular Weight: 159.2691
SMILES: OCN(CCCC)CCCC
Note:


Chemical Name: Quaternary ammonium compounds, C14-18-alkyltrimethyl, chlorides
IUPAC Name: N,N,N-trimethylhexadecan-1-aminium chloride
CAS RN: 68002-63-1
Description: mixture or formulation
STRUCTURE Formula: C19H42ClN
Molecular Weight: 319.9965
SMILES: C[N+](C)(C)CCCCCCCCCCCCCCCC.[Cl-]
Note: mixture of alkyl trimethylamines, structure shown C-16


Chemical Name: Nitriles, C14-18
IUPAC Name: palmitonitrile
CAS RN: 68002-66-4
Description: mixture or formulation
STRUCTURE Formula: C16H31N
Molecular Weight: 237.424
SMILES: N#CCCCCCCCCCCCCCCC
Note: mixture of alkyl nitriles, structure shown C-16


Chemical Name: Fatty acids, tall-oil, esters with neopentyl glycol
IUPAC Name:
CAS RN: 68002-76-6
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:


Chemical Name: Phenol, bis(1,1-dimethylethyl)dodecyl-
IUPAC Name: 4-(3,6-di-tert-butyldodecyl)phenol
CAS RN: 68025-37-6
Description: mixture or formulation
STRUCTURE Formula: C26H46O
Molecular Weight: 374.6428
SMILES: OC1=CC=C(CCC(C(C)(C)C)CCC(C(C)(C)C)CCCCCC)C=C1
Note: mixture of both di-tert-butyl dodecyl isomers amd o-, m-, p- isomers, structure shown p- 3,6


Chemical Name: Fatty acids, C18-unsatd., dimers, compds. with 4,5-dihydro-2-nortall-oil alkyl-1H-imidazole-1-ethanamine and tall-oil fatty acids
IUPAC Name:
CAS RN: 68038-16-4
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:


Chemical Name: Imidazolium compounds, 4,5-dihydro-1-methyl-2-nortallow alkyl-1-(2-tallow amidoethyl), Me sulfates
IUPAC Name:
CAS RN: 68122-86-1
Description: mixture or formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:


Chemical Name: 2-Cyclohexene-1-octanoic acid, 5(or 6)-carboxy-4-hexyl-, potassium salt
IUPAC Name: potassium 8-(5-carboxy-4-hexylcyclohex-2-en-1-yl)octanoate
CAS RN: 68127-33-3
Description: mixture or formulation
STRUCTURE Formula: C21H35KO4
Molecular Weight: 390.5985
SMILES: O=C([O-])CCCCCCCC1C=CC(CCCCCC)C(C(O)=O)C1.[K+]
Note: mixture of 5- and 6- carboxy compounds, structure shown 5-


Chemical Name: 1-Propanaminium, N-(3-aminopropyl)-2-hydroxy-N,N-dimethyl-3-sulfo-, N-coco acyl derivs., inner salts
IUPAC Name:
CAS RN: 68139-30-0
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:


Chemical Name: Ethanol, 2,2',2''-nitrilotris-, tris(dihydrogen phosphate) (ester)
IUPAC Name: nitrilotriethane-2,1-diyl tris[dihydrogen (phosphate)]
CAS RN: 68140-45-4
Description: single chemical compound
STRUCTURE Formula: C6H18NO12P3
Molecular Weight: 389.1279
SMILES: O=P(O)(OCCN(CCOP(O)(O)=O)CCOP(O)(O)=O)O
Note:


Chemical Name: Fats and Glyceridic oils, herring
IUPAC Name:
CAS RN: 68153-06-0
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:


Chemical Name: Resin acids and Rosin acids, esters with diethylene glycol
IUPAC Name:
CAS RN: 68153-38-8
Description: mixture or formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:


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