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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL461
CHEMBL461
Compound Name HIPPURIC ACID
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C9H9NO3

Additional synonyms for CHEMBL461 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(=O)CNC(=O)c1ccccc1
Standard InChI InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2, ...
Download InChI
Standard InChI Key QIAFMBKCNZACKA-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature
  • TP-search Transporter Database

Alternate Forms of Compound in ChEMBL


CHEMBL461

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
179.2 179.0582 0.52 3 66.4 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 2 0 4 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
3.71 - .76 -2.71 1 13 0.71

Structural Alerts

There are no structural alerts for CHEMBL461

Compound Cross References

ChemSpider ChemSpider:QIAFMBKCNZACKA-UHFFFAOYSA-N
PubChem SID: 144205263 SID: 170464791 SID: 29215445 SID: 51085176
Wikipedia Hippuric_acid

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL461



ACToR 140480-84-8 495-69-2
BindingDB 50009999
Brenda 44567 3208 2828 1204 141336 11903 15646 6000
ChEBI 18089
eMolecules 478735
EPA CompTox Dashboard DTXSID9046073
FDA SRS TE0865N2ET
Human Metabolome Database HMDB0000714
IBM Patent System 6C3594241F9D34C92A9716572CD9F781
KEGG Ligand C01586
Mcule MCULE-2214602350
Metabolights MTBLC18089
MolPort MolPort-000-182-644
Nikkaji J1.562H
NMRShiftDB 10008879
PDBe GZB
PubChem 464
PubChem: Thomson Pharma 15291682
SureChEMBL SCHEMBL7486
ZINC ZINC000006344064

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/QIAFMBKCNZACKA-UHFFFAOYSA-N spacer
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