Computational Toxicology Research Program

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Chemical Name: Guanidine, cyano-
IUPAC Name: 1-cyanoguanidine
CAS RN: 461-58-5
Description: single chemical compound
STRUCTURE Formula: C2H4N4
Molecular Weight: 84.08
SMILES: NC(=N)NC#N
Note: retired CASRN [166432-96-8; 125148-58-5; 139351-77-2; 139351-78-3; 157480-33-6; 187414-06-8; 205265-14-1; 313058-80-9]

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Chemical Name: Benzene, fluoro-
IUPAC Name: fluorobenzene
CAS RN: 462-06-6
Description: single chemical compound
STRUCTURE Formula: C6H5F
Molecular Weight: 96.1023
SMILES: Fc1ccccc1
Note:

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Chemical Name: 3H-Indol-3-one, 2-(1,3-dihydro-3-oxo-2H-indol-2-ylidene)-1,2-dihydro-
IUPAC Name: (2E)-2,2'-biindole-3,3'(1H,1'H)-dione
CAS RN: 482-89-3
Description: single chemical compound
STRUCTURE Formula: C16H10N2O2
Molecular Weight: 262.2628
SMILES: O=C1c2ccccc2NC1=C3Nc4ccccc4C3=O
Note: C.I. 73000

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Chemical Name: 1,2-Benzenediamine, 4-methyl-
IUPAC Name: 4-methylbenzene-1,2-diamine
CAS RN: 496-72-0
Description: single chemical compound
STRUCTURE Formula: C7H10N2
Molecular Weight: 122.1677
SMILES: Nc1cc(C)ccc1N
Note:

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Chemical Name: Carbonochloridic acid, phenylmethyl ester
IUPAC Name: benzyl chlorocarbonate
CAS RN: 501-53-1
Description: single chemical compound
STRUCTURE Formula: C8H7ClO2
Molecular Weight: 170.593
SMILES: O=C(Cl)OCC1=CC=CC=C1
Note:

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Chemical Name: 2-Oxepanone
IUPAC Name: oxepan-2-one
CAS RN: 502-44-3
Description: single chemical compound
STRUCTURE Formula: C6H10O2
Molecular Weight: 114.1424
SMILES: O=C1OCCCCC1
Note:

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Chemical Name: 1,3-Pentadiene
IUPAC Name: (3E)-penta-1,3-diene
CAS RN: 504-60-9
Description: mixture or formulation
STRUCTURE Formula: C5H8
Molecular Weight: 68.117
SMILES: C=C/C=C/C
Note: mixture of Z,E isomers, structure shown E, stereochem

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Chemical Name: 1-Tetracosanol
IUPAC Name: tetracosan-1-ol
CAS RN: 506-51-4
Description: single chemical compound
STRUCTURE Formula: C24H50O
Molecular Weight: 354.6532
SMILES: OCCCCCCCCCCCCCCCCCCCCCCCC
Note:

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Chemical Name: 1-Hexacosanol
IUPAC Name: hexacosan-1-ol
CAS RN: 506-52-5
Description: single chemical compound
STRUCTURE Formula: C26H54O
Molecular Weight: 382.7064
SMILES: OCCCCCCCCCCCCCCCCCCCCCCCCCC
Note:

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Chemical Name: Methanamine, N-methyl-, hydrochloride
IUPAC Name: N-methylmethanamine hydrochloride
CAS RN: 506-59-2
Description: single chemical compound
STRUCTURE Formula: C2H8ClN
Molecular Weight: 81.5446
SMILES: CNC.Cl
Note: parent [124-40-3]

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