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CHEBI:351346 - phenethyl isothiocyanate

Default Structure
ChEBI IDCHEBI:351346
ChEBI Namephenethyl isothiocyanate
Stars
DefinitionAn isothiocyanate having a phenethyl group attached to the nitrogen. It is a naturally occurring compound found in some cruciferous vegetables (e.g. watercress) and is known to possess anticancer properties.
Last Modified6 March 2017
DownloadsMolfile
FormulaC9H9NS
Net Charge0
Average Mass163.245
Monoisotopic Mass163.04557
SMILESS=C=NCCc1ccccc1
InChIInChI=1S/C9H9NS/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5H,6-7H2
InChIKeyIZJDOKYDEWTZSO-UHFFFAOYSA-N
Wikipedia
Roles Classification
Biological Roles:
EC 1.2.1.3 [aldehyde dehydrogenase (NAD(+))] inhibitor  An EC 1.2.1.* (oxidoreductase acting on donor aldehyde/oxo group with NAD+ or NADP+ as acceptor) inhibitor that interferes with the action of aldehyde dehydrogenase (NAD+), EC 1.2.1.3.
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
Application:
antineoplastic agent  A substance that inhibits or prevents the proliferation of neoplasms.
ChEBI Ontology
Outgoing Relation(s)
phenethyl isothiocyanate (CHEBI:351346) has role antineoplastic agent (CHEBI:35610)
phenethyl isothiocyanate (CHEBI:351346) has role EC 1.2.1.3 [aldehyde dehydrogenase (NAD+)] inhibitor (CHEBI:35487)
phenethyl isothiocyanate (CHEBI:351346) has role metabolite (CHEBI:25212)
phenethyl isothiocyanate (CHEBI:351346) is a isothiocyanate (CHEBI:52221)
Incoming Relation(s)
S-[(2-phenylethyl)carbamothioyl]glutathione (CHEBI:136426) has functional parent phenethyl isothiocyanate (CHEBI:351346)
IUPAC Name 
(2-isothiocyanatoethyl)benzene
Synonyms  Source
(2-Isothiocyanatoethyl)benzeneNIST Chemistry WebBook
2-Phenylethyl isothiocyanateChemIDplus
PEITCChEBI
Phenethyl mustard oilChemIDplus
PhenyläthylsenfölChemIDplus
Phenylethyl isothiocyanateChemIDplus
Manual XrefsDatabases
LSM-4926LINCS
Phenethyl_isothiocyanateWikipedia
Registry NumbersSources
Reaxys:2084162Reaxys
CAS:2257-09-2ChemIDplus
CAS:2257-09-2NIST Chemistry WebBook
Citations