Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID007790

Phytochemical name: 3-Hydroxy-4-methoxybenzyl alcohol

Synonymous chemical names:
Isovanillyl alcohol, isovanillyl alcohol

External chemical identifiers:
CID:CID_78089, ChEMBL:CHEMBL1738713, ZINC:ZINC000000395646, SureChEMBL:SCHEMBL347472, MolPort-001-790-933

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Chemical structure information

SMILES:
OCc1ccc(c(c1)O)OC

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

InChIKey:
WHKRHBLAJFYZKF-UHFFFAOYSA-N

DeepSMILES:
OCcccccc6)O))OC

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: 0.971

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Chemical structure download