Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID000212

Phytochemical name: Benzyl Alcohol

Synonymous chemical names:
benzylalcohol, benzene methanol, benzyl alcohol*, benzyl alcohol d, benzyl alcohol, benzyl-alcohol, phenylmethanol, benzenemethanol, benzylic alcohol

External chemical identifiers:
CID:CID_244, ChEMBL:CHEMBL720, ChEBI:CHEBI:17987, ZINC:ZINC000000895302, FDASRS:LKG8494WBH, SureChEMBL:SCHEMBL147, MolPort-001-783-216

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Chemical structure information

SMILES:
OCc1ccccc1

InChI:
InChI=1S/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2

InChIKey:
WVDDGKGOMKODPV-UHFFFAOYSA-N

DeepSMILES:
OCcccccc6

Functional groups:
CO

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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: Benzene and substituted derivatives

ClassyFire Subclass: Benzyl alcohols

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP-Likeness score: 0.287

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Chemical structure download