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CHEBI:73224 - allyl isothiocyanate

Default Structure
ChEBI IDCHEBI:73224
ChEBI Nameallyl isothiocyanate
Stars
DefinitionAn isothiocyanate with the formula CH2=CHCH2N=C=S. A colorless oil with boiling point 152°C, it is responsible for the pungent taste of mustard, horseradish, and wasabi.
Last Modified27 October 2021
Submittersjupe
DownloadsMolfile
FormulaC4H5NS
Net Charge0
Average Mass99.158
Monoisotopic Mass99.01427
SMILESC=CCN=C=S
InChIInChI=1S/C4H5NS/c1-2-3-5-4-6/h2H,1,3H2
InChIKeyZOJBYZNEUISWFT-UHFFFAOYSA-N
Wikipedia
Roles Classification
Biological Roles:
antimicrobial agent  A substance that kills or slows the growth of microorganisms, including bacteria, viruses, fungi and protozoans.
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
apoptosis inducer  Any substance that induces the process of apoptosis (programmed cell death) in multi-celled organisms.
lachrymator  Any substance that stimulates the corneal nerves in the eves to cause tears.
Application:
antineoplastic agent  A substance that inhibits or prevents the proliferation of neoplasms.
ChEBI Ontology
Outgoing Relation(s)
allyl isothiocyanate (CHEBI:73224) has role antimicrobial agent (CHEBI:33281)
allyl isothiocyanate (CHEBI:73224) has role antineoplastic agent (CHEBI:35610)
allyl isothiocyanate (CHEBI:73224) has role apoptosis inducer (CHEBI:68495)
allyl isothiocyanate (CHEBI:73224) has role lachrymator (CHEBI:74136)
allyl isothiocyanate (CHEBI:73224) has role metabolite (CHEBI:25212)
allyl isothiocyanate (CHEBI:73224) is a alkenyl isothiocyanate (CHEBI:183102)
allyl isothiocyanate (CHEBI:73224) is a isothiocyanate (CHEBI:52221)
IUPAC Name 
3-isothiocyanatoprop-1-ene
Synonyms  Source
2-propenyl isothiocyanateChemIDplus
3-isothiocyanato-1-propeneChemIDplus
3-Isothiocyanato-1-propeneSUBMITTER
AITChEBI
AITCChemIDplus
allyl isosulfocyanateChemIDplus
UniProt Name  Source
allyl isothiocyanateUniProt
Manual XrefsDatabases
Allyl_isothiocyanateWikipedia
C19317KEGG COMPOUND
D02818KEGG DRUG
D02818KEGG DRUG
HMDB0005843HMDB
Registry NumbersSources
Reaxys:773748Reaxys
CAS:57-06-7NIST Chemistry WebBook
CAS:57-06-7KEGG COMPOUND
CAS:57-06-7ChemIDplus
Citations