Summary

IMPPAT Phytochemical identifier: IMPHY000775

Phytochemical name: Hippuric acid

Synonymous chemical names:
hippuric acid

External chemical identifiers:
CID:464, ChEMBL:CHEMBL461, ChEBI:18089, ZINC:ZINC000006344064, FDASRS:TE0865N2ET, SureChEMBL:SCHEMBL7486, MolPort-000-182-644

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Chemical structure information

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

InChI:
InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)

InChIKey:
QIAFMBKCNZACKA-UHFFFAOYSA-N

DeepSMILES:
O=Ccccccc6))))))NCC=O)O

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

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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: Benzoic acids and derivatives

NP Classifier Biosynthetic pathway: Amino acids and Peptides

NP Classifier Superclass: Small peptides

NP Classifier Class: Aminoacids

NP-Likeness score: -0.69

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Chemical structure download