Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID000421

Phytochemical name: Eugenol

Synonymous chemical names:
eugenol, eugenol [2-methoxy-4(2-propenyl)-phenol)], euganol, euenol, eugenol c, eugenol*, eugenoi, eugenolb, eugenic acid, Eugenol, eugenol + unknown

External chemical identifiers:
CID:CID_3314, ChEMBL:CHEMBL42710, ChEBI:CHEBI:4917, ZINC:ZINC000000001411, FDASRS:3T8H1794QW, SureChEMBL:SCHEMBL20361, MolPort-001-783-095

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Chemical structure information

SMILES:
C=CCc1ccc(c(c1)OC)O

InChI:
InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3,5-7,11H,1,4H2,2H3

InChIKey:
RRAFCDWBNXTKKO-UHFFFAOYSA-N

DeepSMILES:
C=CCcccccc6)OC)))O

Functional groups:
C=CC, cOC, cO

Link to spectral information:
MSBNK-Fiocruz-FIO00506, MSBNK-Fiocruz-FIO00505, MSBNK-Fiocruz-FIO00503, MSBNK-Fiocruz-FIO00502, MSBNK-Fiocruz-FIO00504

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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 Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenylpropanoids (C6-C3)

NP Classifier Class: Cinnamic acids and derivatives

NP-Likeness score: 1.053

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Chemical structure download