Summary

IMPPAT Phytochemical identifier: IMPHY015665

Phytochemical name: Ethyl sorbate

Synonymous chemical names:
ethyl 2,4-hexadienoate, ethyl hexa-2,4-dienoate

External chemical identifiers:
CID:1550470, ChEMBL:CHEMBL398921, ZINC:ZINC000001648290, FDASRS:HSR16USG4D, SureChEMBL:SCHEMBL345935, MolPort-003-927-221

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Chemical structure information

SMILES:
CCOC(=O)/C=C/C=C/C

InChI:
InChI=1S/C8H12O2/c1-3-5-6-7-8(9)10-4-2/h3,5-7H,4H2,1-2H3/b5-3+,7-6+

InChIKey:
OZZYKXXGCOLLLO-TWTPFVCWSA-N

DeepSMILES:
CCOC=O)/C=C/C=C/C

Functional groups:
C/C=C/C=C/C(=O)OC

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Fatty acyls

ClassyFire Subclass: Fatty acid esters

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty esters

NP Classifier Class: Wax monoesters

NP-Likeness score: 0.889

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Chemical structure download