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CHEBI:59058 - hexyl isocyanate

Default Structure
ChEBI IDCHEBI:59058
ChEBI Namehexyl isocyanate
Stars
DefinitionAn isocyanate in which a single isocyanato substituent is located at C-1 of a hexane molecule; found to be immunogenic in guinea pigs.
Last Modified12 March 2019
Submitterzjosephs
DownloadsMolfile
FormulaC7H13NO
Net Charge0
Average Mass127.187
Monoisotopic Mass127.09971
SMILESCCCCCCN=C=O
InChIInChI=1S/C7H13NO/c1-2-3-4-5-6-8-7-9/h2-6H2,1H3
InChIKeyANJPRQPHZGHVQB-UHFFFAOYSA-N
Roles Classification
Biological Roles:
immunomodulator  Biologically active substance whose activity affects or plays a role in the functioning of the immune system.
allergen  A chemical compound, or part thereof, which causes the onset of an allergic reaction by interacting with any of the molecular pathways involved in an allergy.
Application:
immunomodulator  Biologically active substance whose activity affects or plays a role in the functioning of the immune system.
ChEBI Ontology
Outgoing Relation(s)
hexyl isocyanate (CHEBI:59058) has role allergen (CHEBI:50904)
hexyl isocyanate (CHEBI:59058) has role immunomodulator (CHEBI:50846)
hexyl isocyanate (CHEBI:59058) is a isocyanates (CHEBI:53212)
IUPAC Name 
1-isocyanatohexane
Synonyms  Source
1-Hexyl isocyanateChemIDplus
hexyl monoisocyanateChEBI
hexylmonoisocyanateChEBI
HMIChEBI
Registry NumbersSources
Reaxys:1751836Reaxys
Gmelin:200966Gmelin
CAS:2525-62-4ChemIDplus
Citations