Monday, February 27, 2012

Computational Toxicology Research Program




Chemical Name: Ethanol, 2-ethoxy-
IUPAC Name: 2-ethoxyethanol
CAS RN: 110-80-5
Description: single chemical compound
STRUCTURE Formula: C4H10O2
Molecular Weight: 90.121
SMILES: CCOCCO
Note:


Chemical Name: Cyclohexane
IUPAC Name: cyclohexane
CAS RN: 110-82-7
Description: single chemical compound
STRUCTURE Formula: C6H12
Molecular Weight: 84.1595
SMILES: C1CCCCC1
Note:


Chemical Name: Piperazine
IUPAC Name: piperazine
CAS RN: 110-85-0
Description: single chemical compound
STRUCTURE Formula: C4H10N2
Molecular Weight: 86.1356
SMILES: C1CNCCN1
Note:


Chemical Name: Pyridine
IUPAC Name: pyridine
CAS RN: 110-86-1
Description: single chemical compound
STRUCTURE Formula: C5H5N
Molecular Weight: 79.0999
SMILES: N1=CC=CC=C1
Note:


Chemical Name: 1,3,5-Trioxane
IUPAC Name: 1,3,5-trioxane
CAS RN: 110-88-3
Description: single chemical compound
STRUCTURE Formula: C3H6O3
Molecular Weight: 90.0779
SMILES: C1OCOCO1
Note:


Chemical Name: Piperidine
IUPAC Name: piperidine
CAS RN: 110-89-4
Description: single chemical compound
STRUCTURE Formula: C5H11N
Molecular Weight: 85.1475
SMILES: C1CCNCC1
Note:


Chemical Name: Morpholine
IUPAC Name: morpholine
CAS RN: 110-91-8
Description: single chemical compound
STRUCTURE Formula: C4H9NO
Molecular Weight: 87.1204
SMILES: C1COCCN1
Note:


Chemical Name: Pentanedioic acid
IUPAC Name: glutaric acid
CAS RN: 110-94-1
Description: single chemical compound
STRUCTURE Formula: C5H8O4
Molecular Weight: 132.1146
SMILES: OC(CCCC(O)=O)=O
Note:


Chemical Name: 1-Propanamine, 2-methyl-N-(2-methylpropyl)-
IUPAC Name: N-isobutyl-2-methylpropan-1-amine
CAS RN: 110-96-3
Description: single chemical compound
STRUCTURE Formula: C8H19N
Molecular Weight: 129.2432
SMILES: N(CC(C)C)CC(C)C
Note:


Chemical Name: 2-Propanol, 1,1'-iminobis-
IUPAC Name: 1,1'-iminodipropan-2-ol
CAS RN: 110-97-4
Description: single chemical compound
STRUCTURE Formula: C6H15NO2
Molecular Weight: 133.1888
SMILES: CC(CNCC(C)O)O
Note:


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