Molecular Identity
Hexyl isocyanate
1-isocyanatohexane
PubChem CID: 75659
Hexyl isocyanate is an isocyanate in which a single isocyanato substituent is located at C-1 of a hexane molecule; found to be immunogenic in guinea pigs. It has a role as an immunomodulator and an allergen.
2D Structure
Properties
C7H13NO
Molecular Formula
127.18
Molecular Weight
g/mol
127.0997
Exact Mass
Da
3.3
XLogP
Drug-like (Lipinski: < 5)
29.4
TPSA
Good oral absorption (< 140 A²)
0
H-Bond Donors
2
H-Bond Acceptors
95
Complexity
SMILES
Canonical SMILES
SMILES: Synonyms(20)
Hexyl isocyanate1-IsocyanatohexaneHexane, 1-isocyanato-1-Hexyl isocyanaten-Hexyl isocyanatehexylmonoisocyanatehexyl monoisocyanateK9T9YK3VJUEINECS 219-763-8CHEBI:59058DTXSID8062492RefChem:146345DTXCID8037251ANJPRQPHZGHVQB-UHFFFAOYSA-N2525-62-4
Data from PubChem (NCBI)
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Drug Network
Trials and conditions connected to Hexyl isocyanate
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