EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:136604 - cyclohexyl isocyanate

ChEBI IDCHEBI:136604
ChEBI Namecyclohexyl isocyanate
Stars
DefinitionAn isocyanate comprising a cyclohexane core with a single isocyanato substituent.
Last Modified4 March 2019
DownloadsMolfile
FormulaC7H11NO
Net Charge0
Average Mass125.171
Monoisotopic Mass125.08406
SMILESO=C=NC1CCCCC1
InChIInChI=1S/C7H11NO/c9-6-8-7-4-2-1-3-5-7/h7H,1-5H2
InChIKeyKQWGXHWJMSMDJJ-UHFFFAOYSA-N
Roles Classification
Biological Role:
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.
ChEBI Ontology
Outgoing Relation(s)
cyclohexyl isocyanate (CHEBI:136604) has role allergen (CHEBI:50904)
cyclohexyl isocyanate (CHEBI:136604) is a isocyanates (CHEBI:53212)
IUPAC Name 
isocyanatocyclohexane
Synonyms  Source
CHIChEBI
Cyclohexyl isocyanateChemIDplus
CyclohexylisocyanateChemIDplus
isocyanato-cyclohexaneChEBI
Isocyanic acid, cyclohexyl esterChemIDplus
Registry NumbersSources
Gmelin:50386Gmelin
Reaxys:507983Reaxys
CAS:3173-53-3ChemIDplus
CAS:3173-53-3NIST Chemistry WebBook
Citations