Summary

IMPPAT Phytochemical identifier: IMPHY013760

Phytochemical name: Ethyl vanillin

Synonymous chemical names:
ethyl vanillin, ethylvanillin

External chemical identifiers:
CID:8467, ChEMBL:CHEMBL508676, ChEBI:48408, ZINC:ZINC000002567934, FDASRS:YC9ST449YJ, SureChEMBL:SCHEMBL30247, MolPort-000-492-568

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Chemical structure information

SMILES:
CCOc1cc(C=O)ccc1O

InChI:
InChI=1S/C9H10O3/c1-2-12-9-5-7(6-10)3-4-8(9)11/h3-6,11H,2H2,1H3

InChIKey:
CBOQJANXLMLOSS-UHFFFAOYSA-N

DeepSMILES:
CCOcccC=O))ccc6O

Functional groups:
cC=O, 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: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbonyl compounds

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenolic acids (C6-C1), Phenylpropanoids (C6-C3)

NP Classifier Class: Cinnamic acids and derivatives, Simple phenolic acids

NP-Likeness score: 0.337

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Chemical structure download