Sunday, February 26, 2012

Computational Toxicology Research Program




Chemical Name: Benzenamine, 4,4'-methylenebis-
IUPAC Name: 4,4'-methylenedianiline
CAS RN: 101-77-9
Description: single chemical compound
STRUCTURE Formula: C13H14N2
Molecular Weight: 198.2637
SMILES: C1(N)C=CC(=CC=1)CC2=CC=C(C=C2)N
Note:


Chemical Name: Benzenamine, 4,4'-oxybis-
IUPAC Name: 4,4'-oxydianiline
CAS RN: 101-80-4
Description: single chemical compound
STRUCTURE Formula: C12H12N2O
Molecular Weight: 200.2365
SMILES: NC1=CC=C(C=C1)OC2=CC=C(C=C2)N
Note:


Chemical Name: Cyclohexanamine, N-cyclohexyl-
IUPAC Name: N-cyclohexylcyclohexanamine
CAS RN: 101-83-7
Description: single chemical compound
STRUCTURE Formula: C12H23N
Molecular Weight: 181.3177
SMILES: N(C(CCCC1)C1)C(CCCC2)C2
Note:


Chemical Name: Benzene, 1,1'-oxybis-
IUPAC Name: 1,1'-oxydibenzene
CAS RN: 101-84-8
Description: single chemical compound
STRUCTURE Formula: C12H10O
Molecular Weight: 170.2072
SMILES: C1=CC=CC=C1OC2=CC=CC=C2
Note:


Chemical Name: Octanal, 2-(phenylmethylene)-
IUPAC Name: (2E)-2-benzylideneoctanal
CAS RN: 101-86-0
Description: mixture or formulation
STRUCTURE Formula: C15H20O
Molecular Weight: 216.3187
SMILES: O=C/C(CCCCCC)=C/C1=CC=CC=C1
Note: mixture of Z,E isomers, structure shown E


Chemical Name: 1,4-Benzenediamine, N,N'-bis(1-methylpropyl)-
IUPAC Name: N,N'-di-sec-butylbenzene-1,4-diamine
CAS RN: 101-96-2
Description: single chemical compound
STRUCTURE Formula: C14H24N2
Molecular Weight: 220.3538
SMILES: N(c(ccc(NC(CC)C)c1)c1)C(CC)C
Note:


Chemical Name: Butanamide, 3-oxo-N-phenyl-
IUPAC Name: 3-oxo-N-phenylbutanamide
CAS RN: 102-01-2
Description: single chemical compound
STRUCTURE Formula: C10H11NO2
Molecular Weight: 177.1998
SMILES: O=C(Nc(cccc1)c1)CC(=O)C
Note:


Chemical Name: Guanidine, N,N'-diphenyl-
IUPAC Name: N,N'-diphenylguanidine
CAS RN: 102-06-7
Description: single chemical compound
STRUCTURE Formula: C13H13N3
Molecular Weight: 211.2624
SMILES: N=C(Nc(cccc1)c1)Nc(cccc2)c2
Note:


Chemical Name: Benzenamine, N-ethyl-3-methyl-
IUPAC Name: N-ethyl-3-methylaniline
CAS RN: 102-27-2
Description: single chemical compound
STRUCTURE Formula: C9H13N
Molecular Weight: 135.2062
SMILES: CCNC1=CC(C)=CC=C1
Note:


Chemical Name: 2-Propanol, 1,1',1'',1'''-(1,2-ethanediyldinitrilo)tetrakis-
IUPAC Name: 1,1',1'',1'''-(ethane-1,2-diyldinitrilo)tetrapropan-2-ol
CAS RN: 102-60-3
Description: single chemical compound
STRUCTURE Formula: C14H32N2O4
Molecular Weight: 292.4149
SMILES: OC(C)CN(CCN(CC(O)C)CC(O)C)CC(O)C
Note:


Chemical Name: Ethanol, 2,2',2''-nitrilotris-
IUPAC Name: 2,2',2''-nitrilotriethanol
CAS RN: 102-71-6
Description: single chemical compound
STRUCTURE Formula: C6H15NO3
Molecular Weight: 149.1882
SMILES: OCCN(CCO)CCO
Note:


Chemical Name: 1,2,3-Propanetriol, triacetate
IUPAC Name: propane-1,2,3-triyl triacetate
CAS RN: 102-76-1
Description: single chemical compound
STRUCTURE Formula: C9H14O6
Molecular Weight: 218.2039
SMILES: O=C(C)OCC(OC(C)=O)COC(C)=O
Note:


Chemical Name: Morpholine, 4-(2-benzothiazolylthio)-
IUPAC Name: 2-(morpholin-4-ylthio)-1,3-benzothiazole
CAS RN: 102-77-2
Description: single chemical compound
STRUCTURE Formula: C11H12N2OS2
Molecular Weight: 252.3558
SMILES: N1=C(SC2=C1C=CC=C2)SN3CCOCC3
Note:


Chemical Name: 1-Butanamine, N,N-dibutyl-
IUPAC Name: N,N-dibutylbutan-1-amine
CAS RN: 102-82-9
Description: single chemical compound
STRUCTURE Formula: C12H27N
Molecular Weight: 185.3495
SMILES: N(CCCC)(CCCC)CCCC
Note:


Chemical Name: Acetic acid, 2-ethylhexyl ester
IUPAC Name: 2-ethylhexyl acetate
CAS RN: 103-09-3
Description: single chemical compound
STRUCTURE Formula: C10H20O2
Molecular Weight: 172.2646
SMILES: O=C(C)OCC(CC)CCCC
Note:


Chemical Name: 2-Propenoic acid, 2-ethylhexyl ester
IUPAC Name: 2-ethylhexyl acrylate
CAS RN: 103-11-7
Description: single chemical compound
STRUCTURE Formula: C11H20O2
Molecular Weight: 184.2753
SMILES: O=C(OCC(CCCC)CC)C=C
Note:


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