Computational Toxicology Research Program

Chemical Name: Formaldehyde
IUPAC Name: formaldehyde
CAS RN: 50-00-0
Description: single chemical compound
STRUCTURE Formula: CH2O
Molecular Weight: 30.026
SMILES: C=O
Note: blank
Chemical Name: Propanoic acid, 2-hydroxy-
IUPAC Name: 2-hydroxypropanoic acid
CAS RN: 50-21-5
Description: single chemical compound
STRUCTURE Formula: C3H6O3
Molecular Weight: 90.0779
SMILES: C(O)(=O)C(C)O
Note:
Chemical Name: D-Glucitol
IUPAC Name: D-glucitol
CAS RN: 50-70-4
Description: single chemical compound
STRUCTURE Formula: C6H14O6
Molecular Weight: 182.1718
SMILES: [C@H]([C@@H]([C@@H](O)CO)O)([C@H](O)CO)O
Note: stereochem
Chemical Name: L-Ascorbic acid
IUPAC Name: L-ascorbic acid
CAS RN: 50-81-7
Description: single chemical compound
STRUCTURE Formula: C6H8O6
Molecular Weight: 176.1241
SMILES: OC=1[C@H](OC(=O)C=1O)[C@@H](O)CO
Note: stereochem; tautomers
Chemical Name: D-Glucose
IUPAC Name: D-glucopyranose
CAS RN: 50-99-7
Description: single chemical compound
STRUCTURE Formula: C6H12O6
Molecular Weight: 180.1559
SMILES: O[C@H]1[C@H](O)[C@@H](CO)OC(O)[C@@H]1O
Note: stereochem
Chemical Name: Phenol, 2,4-dinitro-
IUPAC Name: 2,4-dinitrophenol
CAS RN: 51-28-5
Description: single chemical compound
STRUCTURE Formula: C6H4N2O5
Molecular Weight: 184.1064
SMILES: OC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-]
Note:
Chemical Name: Acetamide, N-(4-methoxyphenyl)-
IUPAC Name: N-(4-methoxyphenyl)acetamide
CAS RN: 51-66-1
Description: single chemical compound
STRUCTURE Formula: C9H11NO2
Molecular Weight: 165.1891
SMILES: O=C(C)NC1=CC=C(OC)C=C1
Note:
Chemical Name: Benzoic acid, 2-hydroxy-, monosodium salt
IUPAC Name: sodium salicylate
CAS RN: 54-21-7
Description: single chemical compound
STRUCTURE Formula: C7H5NaO3
Molecular Weight: 160.1026
SMILES: [O-]C(C1=CC=CC=C1O)=O.[Na+]
Note: parent [69-72-7]
Chemical Name: 1,2,3-Propanetriol, trinitrate
IUPAC Name: propane-1,2,3-triyl trinitrate
CAS RN: 55-63-0
Description: single chemical compound
STRUCTURE Formula: C3H5N3O9
Molecular Weight: 227.0865
SMILES: O=[N+](OC(CO[N+](=O)[O-])CO[N+](=O)[O-])[O-]
Note:
Chemical Name: Methane, tetrachloro-
IUPAC Name: tetrachloromethane
CAS RN: 56-23-5
Description: single chemical compound
STRUCTURE Formula: CCl4
Molecular Weight: 153.8227
SMILES: ClC(Cl)(Cl)Cl
Note:
Chemical Name: Distannoxane, hexabutyl-
IUPAC Name: hexabutyldistannoxane
CAS RN: 56-35-9
Description: single chemical compound
STRUCTURE Formula: C24H54OSn2
Molecular Weight: 596.105
SMILES: CCCC[Sn](O[Sn](CCCC)(CCCC)CCCC)(CCCC)CCCC
Note:
Chemical Name: Glycine
IUPAC Name: glycine
CAS RN: 56-40-6
Description: single chemical compound
STRUCTURE Formula: C2H5NO2
Molecular Weight: 75.0666
SMILES: NCC(O)=O
Note: HCl [6000-43-7]
Chemical Name: 1,2,3-Propanetriol
IUPAC Name: propane-1,2,3-triol
CAS RN: 56-81-5
Description: single chemical compound
STRUCTURE Formula: C3H8O3
Molecular Weight: 92.0938
SMILES: OCC(O)CO
Note:
Chemical Name: Benzenemethanaminium, N,N,N-trimethyl-, chloride
IUPAC Name: N,N,N-trimethyl(phenyl)methanaminium chloride
CAS RN: 56-93-9
Description: single chemical compound
STRUCTURE Formula: C10H16ClN
Molecular Weight: 185.6937
SMILES: [Cl-].C[N+](C)(C)Cc1ccccc1
Note: ammonium, parent [14800-24-9]
Chemical Name: Hexadecanoic acid
IUPAC Name: palmitic acid
CAS RN: 57-10-3
Description: single chemical compound
STRUCTURE Formula: C16H32O2
Molecular Weight: 256.4241
SMILES: OC(=O)CCCCCCCCCCCCCCC
Note:
Chemical Name: Octadecanoic acid
IUPAC Name: stearic acid
CAS RN: 57-11-4
Description: single chemical compound
STRUCTURE Formula: C18H36O2
Molecular Weight: 284.4772
SMILES: CCCCCCCCCCCCCCCCCC(O)=O
Note:
Chemical Name: Urea
IUPAC Name: urea
CAS RN: 57-13-6
Description: single chemical compound
STRUCTURE Formula: CH4N2O
Molecular Weight: 60.0553
SMILES: C(N)(N)=O
Note:
Chemical Name: .alpha.-D-Glucopyranoside, .beta.-D-fructofuranosyl
IUPAC Name: beta-D-fructofuranosyl alpha-D-glucopyranoside
CAS RN: 57-50-1
Description: single chemical compound
STRUCTURE Formula: C12H22O11
Molecular Weight: 342.2965
SMILES: O[C@H]1[C@H](O[C@H](CO)[C@@H](O)[C@@H]1O)O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O
Note: stereochem
Chemical Name: 1,2-Propanediol
IUPAC Name: propylene glycol
CAS RN: 57-55-6
Description: single chemical compound
STRUCTURE Formula: C3H8O2
Molecular Weight: 76.0944
SMILES: CC(CO)O
Note:
Chemical Name: 1H-Purine-2,6-dione, 3,7-dihydro-1,3,7-trimethyl-
IUPAC Name: 1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione
CAS RN: 58-08-2
Description: single chemical compound
STRUCTURE Formula: C8H10N4O2
Molecular Weight: 194.1906
SMILES: O=C1C2=C(N=CN2C)N(C(=O)N1C)C
Note:
Chemical Name: 2H-1-Benzopyran-6-ol, 3,4-dihydro-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-, (2R)-
IUPAC Name: (2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]chroman-6-ol
CAS RN: 59-02-9
Description: single chemical compound
STRUCTURE Formula: C29H50O2
Molecular Weight: 430.7061
SMILES: OC2=C(C)C1=C(C(C)=C2C)O[C@@](CCC[C@H](C)CCC[C@H](C)CCCC(C)C)(C)CC1
Note: stereochem
Chemical Name: 3-Pyridinecarboxylic acid
IUPAC Name: pyridine-3-carboxylic acid
CAS RN: 59-67-6
Description: single chemical compound
STRUCTURE Formula: C6H5NO2
Molecular Weight: 123.1094
SMILES: OC(=O)C1=CC=CN=C1
Note:
Chemical Name: Glycine, N,N'-1,2-ethanediylbis[N-(carboxymethyl)-
IUPAC Name: 2,2',2'',2'''-(ethane-1,2-diyldinitrilo)tetraacetic acid
CAS RN: 60-00-4
Description: single chemical compound
STRUCTURE Formula: C10H16N2O8
Molecular Weight: 292.2426
SMILES: N(CCN(CC(O)=O)CC(O)=O)(CC(O)=O)CC(O)=O
Note:
Chemical Name: Benzeneethanol
IUPAC Name: 2-phenylethanol
CAS RN: 60-12-8
Description: single chemical compound
STRUCTURE Formula: C8H10O
Molecular Weight: 122.1644
SMILES: OCCC1=CC=CC=C1
Note: