CHEBI:351346 - phenethyl isothiocyanate

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ChEBI Name phenethyl isothiocyanate
ChEBI ID CHEBI:351346
Definition An 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.
Stars This entity has been manually annotated by the ChEBI Team.
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Formula C9H9NS
Net Charge 0
Average Mass 163.23900
Monoisotopic Mass 163.046
InChI InChI=1S/C9H9NS/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5H,6-7H2
InChIKey IZJDOKYDEWTZSO-UHFFFAOYSA-N
SMILES S=C=NCCc1ccccc1
Roles Classification
Biological Role(s): 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(s): antineoplastic agent
A substance that inhibits or prevents the proliferation of neoplasms.
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ChEBI Ontology
Outgoing 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 S-[(2-phenylethyl)carbamothioyl]glutathione (CHEBI:136426) has functional parent phenethyl isothiocyanate (CHEBI:351346)
IUPAC Name
(2-isothiocyanatoethyl)benzene
Synonyms Sources
(2-Isothiocyanatoethyl)benzene NIST Chemistry WebBook
2-Phenylethyl isothiocyanate ChemIDplus
β-phenethyl isothiocyanate NIST Chemistry WebBook
β-phenylethyl isothiocyanate NIST Chemistry WebBook
PEITC ChEBI
Phenethyl mustard oil ChemIDplus
Phenyläthylsenföl ChemIDplus
Phenylethyl isothiocyanate ChemIDplus
Database Links Databases
LSM-4926 LINCS
Phenethyl_isothiocyanate Wikipedia
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Registry Numbers Types Sources
2084162 Beilstein Registry Number Beilstein
2084162 Reaxys Registry Number Reaxys
2257-09-2 CAS Registry Number ChemIDplus
2257-09-2 CAS Registry Number NIST Chemistry WebBook
Citations Waiting for Citations Types Sources
10636242 PubMed citation ChEMBL
16800772 PubMed citation Europe PMC
19376091 PubMed citation Europe PMC
20371259 PubMed citation Europe PMC
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21815843 PubMed citation Europe PMC
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Last Modified
06 March 2017