Computational Toxicology Research Program

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Chemical Name: Ethane, 1,1'-oxybis[2-chloro-
IUPAC Name: bis(2-chloroethyl) ether
CAS RN: 111-44-4
Description: single chemical compound
STRUCTURE Formula: C4H8Cl2O
Molecular Weight: 143.0117
SMILES: ClCCOCCCl
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Chemical Name: Ethanol, 2,2'-oxybis-
IUPAC Name: 2,2'-oxydiethanol
CAS RN: 111-46-6
Description: single chemical compound
STRUCTURE Formula: C4H10O3
Molecular Weight: 106.1204
SMILES: OCCOCCO
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Chemical Name: Ethanol, 2,2'-thiobis-
IUPAC Name: 2,2'-thiodiethanol
CAS RN: 111-48-8
Description: single chemical compound
STRUCTURE Formula: C4H10O2S
Molecular Weight: 122.186
SMILES: OCCSCCO
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Chemical Name: 1H-Azepine, hexahydro-
IUPAC Name: azepane
CAS RN: 111-49-9
Description: single chemical compound
STRUCTURE Formula: C6H13N
Molecular Weight: 99.1741
SMILES: N1CCCCCC1
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Chemical Name: 1,2-Ethanediol, diacetate
IUPAC Name: ethane-1,2-diyl diacetate
CAS RN: 111-55-7
Description: single chemical compound
STRUCTURE Formula: C6H10O4
Molecular Weight: 146.1412
SMILES: O=C(C)OCCOC(C)=O
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Chemical Name: Octadecanoic acid, 2-hydroxyethyl ester
IUPAC Name: 2-hydroxyethyl stearate
CAS RN: 111-60-4
Description: single chemical compound
STRUCTURE Formula: C20H40O3
Molecular Weight: 328.5298
SMILES: O=C(OCCO)CCCCCCCCCCCCCCCCC
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Chemical Name: Octane
IUPAC Name: octane
CAS RN: 111-65-9
Description: single chemical compound
STRUCTURE Formula: C8H18
Molecular Weight: 114.2285
SMILES: CCCCCCCC
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Chemical Name: 1-Octene
IUPAC Name: oct-1-ene
CAS RN: 111-66-0
Description: single chemical compound
STRUCTURE Formula: C8H16
Molecular Weight: 112.2126
SMILES: CCCCCCC=C
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Chemical Name: Hexanedinitrile
IUPAC Name: adiponitrile
CAS RN: 111-69-3
Description: single chemical compound
STRUCTURE Formula: C6H8N2
Molecular Weight: 108.1411
SMILES: N#CCCCCC#N
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Chemical Name: Heptanal
IUPAC Name: heptanal
CAS RN: 111-71-7
Description: single chemical compound
STRUCTURE Formula: C7H14O
Molecular Weight: 114.1855
SMILES: O=CCCCCCC
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Chemical Name: Ethanol, 2-butoxy-
IUPAC Name: 2-butoxyethanol
CAS RN: 111-76-2
Description: single chemical compound
STRUCTURE Formula: C6H14O2
Molecular Weight: 118.1742
SMILES: CCCCOCCO
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Chemical Name: Ethanol, 2-(2-methoxyethoxy)-
IUPAC Name: 2-(2-methoxyethoxy)ethanol
CAS RN: 111-77-3
Description: single chemical compound
STRUCTURE Formula: C5H12O3
Molecular Weight: 120.147
SMILES: O(CCOC)CCO
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Chemical Name: 1,5-Cyclooctadiene
IUPAC Name: cycloocta-1,5-diene
CAS RN: 111-78-4
Description: single chemical compound
STRUCTURE Formula: C8H12
Molecular Weight: 108.1809
SMILES: C1=C/CCC=C/CC/1
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Chemical Name: Dodecanoic acid, methyl ester
IUPAC Name: methyl laurate
CAS RN: 111-82-0
Description: single chemical compound
STRUCTURE Formula: C13H26O2
Molecular Weight: 214.3443
SMILES: O=C(OC)CCCCCCCCCCC
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Chemical Name: Nonane
IUPAC Name: nonane
CAS RN: 111-84-2
Description: single chemical compound
STRUCTURE Formula: C9H20
Molecular Weight: 128.2551
SMILES: C(CCCCCCC)C
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Chemical Name: Octane, 1-chloro-
IUPAC Name: 1-chlorooctane
CAS RN: 111-85-3
Description: single chemical compound
STRUCTURE Formula: C8H17Cl
Molecular Weight: 148.6736
SMILES: CCCCCCCCCl
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