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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

Structural Alerts

There are no structural alerts for CHEMBL461

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

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
BindinDB 50009999
ChEBI 18089
eMolecules 478735
FDA SRS TE0865N2ET
Human Metabolome Database HMDB00714
IBM Patent System 6C3594241F9D34C92A9716572CD9F781
IBM Patents US5972888 US20100048584 US20090005417 WO2005092838A1 US20040077601 WO2001000158A1 US20080125370 US6727238 US20080146560 WO2010124114A1 US20100291026 EP1734932A1 WO2007116990A1 US20040116511 US6737415 WO2010008843A1 WO1998018441A1 US5637324 EP0173441A1 WO2009014730A1 WO2009054864A1 US20100241055 US20050239840 EP1751612B1 EP1691851B1 US20080306042 US5543417 EP1951697A1 US20080026407 WO2005051375A1 US20020025924 EP0953568B1 WO2009015028A1 WO2005030751A2 EP1587505A2 WO2003035029A1 US20090270469 WO2006090285A1 WO2000048636A1 WO1996005829A1 US20060194860 US20030153561 US4339600 EP1885875A2 EP0651999A1 EP2264135A2 US20100324013 EP0792640A3 US5919439 US20010046526 WO2008145243A1 US20100240662 US20080254060 US20050042291 WO2008110323A1 EP1761529A2 US20050245593 US5441966 EP2128156A1 US20080069859 WO2002030871A1 US7625900 WO1998001127A1 EP0659417A3 US20050233461 US5393763 US6790828 WO2010059838A2 US5993815 WO2009079007A1 WO2006110654A1 US6683104 US20090155363 US4492597 WO2010046109A1 US20040131628 EP1651208A1 EP1556398B1 EP1419779A1 WO2008067222A1 EP1951762A1 US20050165062 EP0540897A1 US20080085900 US6653328 EP1963272A1 US20050165234 US20080306052 EP1466628A1 WO2009140225A2 US7358235 WO2006063149A1 WO2009035788A1 WO2008130261A1 EP1495135A2 US20100311745 US20040091426 US20100305142 US20030220372 EP0664126B1
KEGG Ligand C01586
Mcule MCULE-2214602350
MolPort MolPort-000-182-644
Nikkaji J1.562H
NMRShiftDB 10008879
PubChem 464
PubChem: Thomson Pharma 15291682
SureChEMBL SCHEMBL7486

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