Summary

IMPPAT Phytochemical identifier: IMPHY008142

Phytochemical name: Vanillyl alcohol

Synonymous chemical names:
4-hydroxymethyl-2-methoxyphenol, vanillyl alcohol

External chemical identifiers:
CID:62348, ChEMBL:CHEMBL4297450, ChEBI:18353, ZINC:ZINC000000164388, FDASRS:X7EA1JUA6M, SureChEMBL:SCHEMBL62348, MolPort-001-759-219

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Chemical structure information

SMILES:
COc1cc(CO)ccc1O

InChI:
InChI=1S/C8H10O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-4,9-10H,5H2,1H3

InChIKey:
ZENOXNGFMSCLLL-UHFFFAOYSA-N

DeepSMILES:
COcccCO))ccc6O

Functional groups:
CO, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccccc1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Phenols

ClassyFire Subclass: Methoxyphenols

NP-Likeness score: 1.021

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Chemical structure download