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

ChEBI IDCHEBI:83650
ChEBI Name3,4,5-trimethoxybenzyl isothiocyanate
Stars
DefinitionA member of the class of isothiocyanates in which the substituent attached to nitrogen is specified as 3,4,5-trimethoxybenzyl.
Last Modified15 January 2015
SubmitterSteve
DownloadsMolfile
FormulaC11H13NO3S
Net Charge0
Average Mass239.296
Monoisotopic Mass239.06161
SMILESCOc1cc(CN=C=S)cc(OC)c1OC
InChIInChI=1S/C11H13NO3S/c1-13-9-4-8(6-12-7-16)5-10(14-2)11(9)15-3/h4-5H,6H2,1-3H3
InChIKeyCPIVBDVPNCWECC-UHFFFAOYSA-N
Roles Classification
Biological Role:
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).
ChEBI Ontology
Outgoing Relation(s)
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 NumbersSources
Reaxys:3034077Reaxys
Citations