Tuesday, February 28, 2012

Computational Toxicology Research Program




Chemical Name: Octadecane, 1-chloro-
IUPAC Name: 1-chlorooctadecane
CAS RN: 3386-33-2
Description: single chemical compound
STRUCTURE Formula: C18H37Cl
Molecular Weight: 288.9394
SMILES: ClCCCCCCCCCCCCCCCCCC
Note:


Chemical Name: Benzene, 1-methyl-3-phenoxy-
IUPAC Name: 1-methyl-3-phenoxybenzene
CAS RN: 3586-14-9
Description: single chemical compound
STRUCTURE Formula: C13H12O
Molecular Weight: 184.2338
SMILES: CC1=CC=CC(OC2=CC=CC=C2)=C1
Note:


Chemical Name: Stannane, tetraoctyl-
IUPAC Name: tetraoctylstannane
CAS RN: 3590-84-9
Description: single chemical compound
STRUCTURE Formula: C32H68Sn
Molecular Weight: 571.5923
SMILES: CCCCCCCC[Sn](CCCCCCCC)(CCCCCCCC)CCCCCCCC
Note:


Chemical Name: Acetamide, N-[5-[bis[2-(acetyloxy)ethyl]amino]-2-[(2-bromo-4,6-dinitrophenyl)azo]-4-methoxyphenyl]-
IUPAC Name: ({5-acetamido-4-[(E)-(2-bromo-4,6-dinitrophenyl)diazenyl]-2-methoxyphenyl}imino)diethane-2,1-diyl diacetate
CAS RN: 3618-72-2
Description: single chemical compound
STRUCTURE Formula: C23H25BrN6O10
Molecular Weight: 625.3828
SMILES: O=C(C)NC1=C(/N=N/C2=C(Br)C=C([N+]([O-])=O)C=C2[N+]([O-])=O)C=C(OC)C(N(CCOC(C)=O)CCOC(C)=O)=C1
Note: C.I. Disperse Blue 79:1


Chemical Name: Benzenesulfonamide, N-butyl-
IUPAC Name: N-butylbenzenesulfonamide
CAS RN: 3622-84-2
Description: single chemical compound
STRUCTURE Formula: C10H15NO2S
Molecular Weight: 213.2966
SMILES: O=S(C1=CC=CC=C1)(NCCCC)=O
Note:


Chemical Name: 1,2-Benzenedicarboxylic acid, diundecyl ester
IUPAC Name: Diundecyl phthalate
CAS RN: 3648-20-2
Description: single chemical compound
STRUCTURE Formula: C30H50O4
Molecular Weight: 474.7156
SMILES: O=C(OCCCCCCCCCCC)C1=CC=CC=C1C(OCCCCCCCCCCC)=O
Note:


Chemical Name: Benzenesulfonic acid, 2,2'-(1,2-ethenediyl)bis[5-nitro-, disodium salt
IUPAC Name: disodium 2,2'-(E)-ethene-1,2-diylbis(5-nitrobenzenesulfonate)
CAS RN: 3709-43-1
Description: single chemical compound
STRUCTURE Formula: C14H8N2Na2O10S2
Molecular Weight: 474.3303
SMILES: O=S(C1=CC([N+]([O-])=O)=CC=C1/C=C/C2=CC=C([N+]([O-])=O)C=C2S(=O)([O-])=O)([O-])=O.[Na+].[Na+]
Note: stereochem, parent [128-42-7]


Chemical Name: Ethanamine, N-ethyl-N-hydroxy-
IUPAC Name: N-ethyl-N-hydroxyethanamine
CAS RN: 3710-84-7
Description: single chemical compound
STRUCTURE Formula: C4H11NO
Molecular Weight: 89.1362
SMILES: ON(CC)CC
Note:


Chemical Name: 2-Butenoic acid
IUPAC Name: (2E)-but-2-enoic acid
CAS RN: 3724-65-0
Description: mixture or formulation
STRUCTURE Formula: C4H6O2
Molecular Weight: 86.0892
SMILES: O=C(O)/C=C/C
Note: mixture of Z [503-64-0], E [107-93-7] isomers, structure shown E, stereochem


No comments:

Post a Comment