CHEBI:136604 - cyclohexyl isocyanate

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name cyclohexyl isocyanate
ChEBI ID CHEBI:136604
Definition An isocyanate comprising a cyclohexane core with a single isocyanato substituent.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C7H11NO
Net Charge 0
Average Mass 125.16830
Monoisotopic Mass 125.08406
InChI InChI=1S/C7H11NO/c9-6-8-7-4-2-1-3-5-7/h7H,1-5H2
InChIKey KQWGXHWJMSMDJJ-UHFFFAOYSA-N
SMILES O=C=NC1CCCCC1
Roles Classification
Biological Role(s): 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.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing cyclohexyl isocyanate (CHEBI:136604) has role allergen (CHEBI:50904)
cyclohexyl isocyanate (CHEBI:136604) is a isocyanates (CHEBI:53212)
IUPAC Name
isocyanatocyclohexane
Synonyms Sources
CHI ChEBI
Cyclohexyl isocyanate ChemIDplus
Cyclohexylisocyanate ChemIDplus
isocyanato-cyclohexane ChEBI
Isocyanic acid, cyclohexyl ester ChemIDplus
Registry Numbers Types Sources
3173-53-3 CAS Registry Number NIST Chemistry WebBook
3173-53-3 CAS Registry Number ChemIDplus
50386 Gmelin Registry Number Gmelin
507983 Reaxys Registry Number Reaxys
507983 Beilstein Registry Number Beilstein
Citations Waiting for Citations Types Sources
6296214 PubMed citation Europe PMC
6821040 PubMed citation Europe PMC
Last Modified
04 March 2019