CHEBI:351346 - phenethyl isothiocyanate

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ChEBI Name phenethyl isothiocyanate
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 163.04557
InChI InChI=1S/C9H9NS/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5H,6-7H2
SMILES S=C=NCCc1ccccc1
Roles Classification
Biological Role(s): EC [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
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 [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)
Synonyms Sources
(2-Isothiocyanatoethyl)benzene NIST Chemistry WebBook
2-Phenylethyl isothiocyanate ChemIDplus
β-phenethyl isothiocyanate NIST Chemistry WebBook
β-phenylethyl isothiocyanate NIST Chemistry WebBook
Phenethyl mustard oil ChemIDplus
Phenyläthylsenföl ChemIDplus
Phenylethyl isothiocyanate ChemIDplus
Manual Xrefs Databases
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
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Last Modified
06 March 2017