Summary

IMPPAT Phytochemical identifier: IMPHY007473

Phytochemical name: 3-Oxo-3-phenylpropanoic acid

Synonymous chemical names:
benzoyl-acetic-acid

External chemical identifiers:
CID:97045, ChEMBL:CHEMBL3546292, ChEBI:28759, ZINC:ZINC000000896629, FDASRS:C0Z4E3K13K, SureChEMBL:SCHEMBL98540

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Chemical structure information

SMILES:
O=C(c1ccccc1)CC(=O)O

InChI:
InChI=1S/C9H8O3/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12)

InChIKey:
HXUIDZOMTRMIOE-UHFFFAOYSA-N

DeepSMILES:
O=Ccccccc6))))))CC=O)O

Functional groups:
CC(=O)O, cC(C)=O

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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-Likeness score: 0.186

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Chemical structure download