Summary

IMPPAT Phytochemical identifier: IMPHY016511

Phytochemical name: Allyl phenoxyacetate

Synonymous chemical names:
allyl phenoxyacetate

External chemical identifiers:
CID:24117, ChEBI:173921, ZINC:ZINC000001600957, FDASRS:Q3P8UAF9WE, SureChEMBL:SCHEMBL114035, MolPort-003-959-906

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Chemical structure information

SMILES:
C=CCOC(=O)COc1ccccc1

InChI:
InChI=1S/C11H12O3/c1-2-8-13-11(12)9-14-10-6-4-3-5-7-10/h2-7H,1,8-9H2

InChIKey:
VUFZVGQUAVDKMC-UHFFFAOYSA-N

DeepSMILES:
C=CCOC=O)COcccccc6

Functional groups:
C=CC, COC(C)=O, 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: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

ClassyFire Subclass: Phenoxyacetic acid derivatives

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: -0.786

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Chemical structure download