CHEBI:83650 - 3,4,5-trimethoxybenzyl isothiocyanate

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ChEBI Name 3,4,5-trimethoxybenzyl isothiocyanate
ChEBI ID CHEBI:83650
Definition A member of the class of isothiocyanates in which the substituent attached to nitrogen is specified as 3,4,5-trimethoxybenzyl.
Stars This entity has been manually annotated by the ChEBI Team.
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Formula C11H13NO3S
Net Charge 0
Average Mass 239.29100
Monoisotopic Mass 239.06161
InChI InChI=1S/C11H13NO3S/c1-13-9-4-8(6-12-7-16)5-10(14-2)11(9)15-3/h4-5H,6H2,1-3H3
InChIKey CPIVBDVPNCWECC-UHFFFAOYSA-N
SMILES COc1cc(CN=C=S)cc(OC)c1OC
Roles Classification
Biological Role(s): EC 3.1.3.16 (phosphoprotein phosphatase) inhibitor
Any EC 3.1.3.* (phosphoric monoester hydrolase) inhibitor that interferes with the action of phosphoprotein phosphatase (EC 3.1.3.16).
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ChEBI Ontology
Outgoing 3,4,5-trimethoxybenzyl isothiocyanate (CHEBI:83650) has role EC 3.1.3.16 (phosphoprotein phosphatase) inhibitor (CHEBI:37153)
3,4,5-trimethoxybenzyl isothiocyanate (CHEBI:83650) is a isothiocyanate (CHEBI:52221)
3,4,5-trimethoxybenzyl isothiocyanate (CHEBI:83650) is a methoxybenzenes (CHEBI:51683)
IUPAC Name
5-(isothiocyanatomethyl)-1,2,3-trimethoxybenzene
Registry Number Type Source
3034077 Reaxys Registry Number Reaxys
Citation Waiting for Citations Type Source
24374339 PubMed citation Europe PMC
Last Modified
15 January 2015