CHEBI:73224 - allyl isothiocyanate

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ChEBI Name allyl isothiocyanate
ChEBI ID CHEBI:73224
Definition An 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.
Stars This entity has been manually annotated by the ChEBI Team.
Submitter Steve Jupe
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Formula C4H5NS
Net Charge 0
Average Mass 99.15400
Monoisotopic Mass 99.014
InChI InChI=1S/C4H5NS/c1-2-3-5-4-6/h2H,1,3H2
InChIKey ZOJBYZNEUISWFT-UHFFFAOYSA-N
SMILES C=CCN=C=S
Roles Classification
Biological Role(s): apoptosis inducer
Any substance that induces the process of apoptosis (programmed cell death) in multi-celled organisms.
metabolite
Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
antimicrobial agent
A substance that kills or slows the growth of microorganisms, including bacteria, viruses, fungi and protozoans.
lachrymator
Any substance that stimulates the corneal nerves in the eves to cause tears.
Application(s): antineoplastic agent
A substance that inhibits or prevents the proliferation of neoplasms.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 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 isothiocyanate (CHEBI:52221)
IUPAC Name
3-isothiocyanatoprop-1-ene
Synonyms Sources
2-propenyl isothiocyanate ChemIDplus
3-isothiocyanato-1-propene ChemIDplus
3-Isothiocyanato-1-propene SUBMITTER
AIT ChEBI
AITC ChemIDplus
allyl isosulfocyanate ChemIDplus
allyl mustard oil ChemIDplus
Allylsenfoel ChemIDplus
isothiocyanate d'allyle ChemIDplus
isothiocyanic acid allyl ester ChemIDplus
Mustard oil SUBMITTER
oil of mustard ChemIDplus
oleum sinapis ChemIDplus
Senf oel ChemIDplus
volatile mustard oil ChemIDplus
volatile oil of mustard ChemIDplus
Database Links Databases
Allyl_isothiocyanate Wikipedia
C19317 KEGG COMPOUND
D02818 KEGG DRUG
D02818 KEGG DRUG
HMDB0005843 HMDB
View more database links
Registry Numbers Types Sources
57-06-7 CAS Registry Number KEGG COMPOUND
57-06-7 CAS Registry Number ChemIDplus
57-06-7 CAS Registry Number NIST Chemistry WebBook
773748 Reaxys Registry Number Reaxys
Citations Waiting for Citations Types Sources
20174640 PubMed citation Europe PMC
21237300 PubMed citation Europe PMC
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Last Modified
23 October 2015