Summary

IMPPAT Phytochemical identifier: IMPHY013807

Phytochemical name: Phenethyl salicylate

Synonymous chemical names:
phenylethyl salicylate

External chemical identifiers:
CID:62332, ChEMBL:CHEMBL3730787, ChEBI:173744, ZINC:ZINC000000397608, FDASRS:6LDP0U8UB0, SureChEMBL:SCHEMBL112400, MolPort-001-797-721

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Chemical structure information

SMILES:
O=C(c1ccccc1O)OCCc1ccccc1

InChI:
InChI=1S/C15H14O3/c16-14-9-5-4-8-13(14)15(17)18-11-10-12-6-2-1-3-7-12/h1-9,16H,10-11H2

InChIKey:
YNMSDIQQNIRGDP-UHFFFAOYSA-N

DeepSMILES:
O=Ccccccc6O)))))))OCCcccccc6

Functional groups:
cC(=O)OC, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OCCc1ccccc1)c1ccccc1

Scaffold Graph/Node level:
OC(OCCC1CCCCC1)C1CCCCC1

Scaffold Graph level:
CC(CCCC1CCCCC1)C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

ClassyFire Subclass: Benzoic acids and derivatives

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenolic acids (C6-C1)

NP Classifier Class: Simple phenolic acids

NP-Likeness score: -0.087

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Chemical structure download