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CHEBI:59058 - hexyl isocyanate

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:
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.
immunomodulator  Biologically active substance whose activity affects or plays a role in the functioning of the immune system.
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
HMIChEBI
hexylmonoisocyanateChEBI
Registry NumbersSources
Gmelin:200966Gmelin
Reaxys:1751836Reaxys
CAS:2525-62-4ChemIDplus
Citations