Computational Toxicology Research Program

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Chemical Name: 1-Tridecanol
IUPAC Name: tridecan-1-ol
CAS RN: 112-70-9
Description: single chemical compound
STRUCTURE Formula: C13H28O
Molecular Weight: 200.3608
SMILES: CCCCCCCCCCCCCO
Note:

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Chemical Name: 1-Tetradecanol
IUPAC Name: tetradecan-1-ol
CAS RN: 112-72-1
Description: single chemical compound
STRUCTURE Formula: C14H30O
Molecular Weight: 214.3874
SMILES: OCCCCCCCCCCCCCC
Note:

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Chemical Name: 1-Tetradecanamine, N,N-dimethyl-
IUPAC Name: N,N-dimethyltetradecan-1-amine
CAS RN: 112-75-4
Description: single chemical compound
STRUCTURE Formula: C16H35N
Molecular Weight: 241.4558
SMILES: CCCCCCCCCCCCCCN(C)C
Note:

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Chemical Name: 9-Octadecenoic acid (9Z)-
IUPAC Name: (9Z)- Octadecenoic acid
CAS RN: 112-80-1
Description: single chemical compound
STRUCTURE Formula: C18H34O2
Molecular Weight: 282.4614
SMILES: O=C(CCCCCCC/C=CCCCCCCCC)O
Note: stereochem

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Chemical Name: 13-Docosenamide, (13Z)-
IUPAC Name: (13Z)-docos-13-enamide
CAS RN: 112-84-5
Description: single chemical compound
STRUCTURE Formula: C22H43NO
Molecular Weight: 337.5829
SMILES: O=C(N)CCCCCCCCCCCC=C/CCCCCCCC
Note: stereochem

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Chemical Name: Docosanoic acid
IUPAC Name: docosanoic acid
CAS RN: 112-85-6
Description: single chemical compound
STRUCTURE Formula: C22H44O2
Molecular Weight: 340.5836
SMILES: O=C(O)CCCCCCCCCCCCCCCCCCCCC
Note:

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Chemical Name: 13-Docosenoic acid, (13Z)-
IUPAC Name: (13Z)-docos-13-enoic acid
CAS RN: 112-86-7
Description: single chemical compound
STRUCTURE Formula: C22H42O2
Molecular Weight: 338.5677
SMILES: O=C(O)CCCCCCCCCCCC=C/CCCCCCCC
Note: stereochem

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Chemical Name: 1-Octadecene
IUPAC Name: octadec-1-ene
CAS RN: 112-88-9
Description: single chemical compound
STRUCTURE Formula: C18H36
Molecular Weight: 252.4784
SMILES: C=CCCCCCCCCCCCCCCCC
Note:

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Chemical Name: 9-Octadecen-1-amine, (9Z)-
IUPAC Name: (9Z)-octadec-9-en-1-amine
CAS RN: 112-90-3
Description: single chemical compound
STRUCTURE Formula: C18H37N
Molecular Weight: 267.4931
SMILES: NCCCCCCCCC=C/CCCCCCCC
Note: stereochem

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Chemical Name: 9-Octadecenenitrile, (9Z)-
IUPAC Name: (9Z)-octadec-9-enenitrile
CAS RN: 112-91-4
Description: single chemical compound
STRUCTURE Formula: C18H33N
Molecular Weight: 263.4613
SMILES: N#CCCCCCCCC=C/CCCCCCCC
Note: stereochem

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Chemical Name: 1-Octadecanol
IUPAC Name: octadecan-1-ol
CAS RN: 112-92-5
Description: single chemical compound
STRUCTURE Formula: C18H38O
Molecular Weight: 270.4937
SMILES: OCCCCCCCCCCCCCCCCCC
Note:

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Chemical Name: 1-Propene
IUPAC Name: prop-1-ene
CAS RN: 115-07-1
Description: single chemical compound
STRUCTURE Formula: C3H6
Molecular Weight: 42.0797
SMILES: CC=C
Note:

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Chemical Name: Methane, oxybis-
IUPAC Name: dimethyl ether
CAS RN: 115-10-6
Description: single chemical compound
STRUCTURE Formula: C2H6O
Molecular Weight: 46.0684
SMILES: COC
Note:

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Chemical Name: 1-Propene, 2-methyl-
IUPAC Name: 2-methylprop-1-ene
CAS RN: 115-11-7
Description: single chemical compound
STRUCTURE Formula: C4H8
Molecular Weight: 56.1063
SMILES: CC(C)=C
Note:

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