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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1686
CHEMBL1686
Compound Name ALPHA-KETOGLUTARIC ACID
ChEMBL Synonyms 2-Oxopentanedioic Acid | Alpha-Ketoglutarate | 2-Oxoglutarate
Max Phase 0
Trade Names
Molecular Formula C5H6O5

Additional synonyms for CHEMBL1686 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(=O)CCC(=O)C(=O)O
Standard InChI InChI=1S/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10)
Standard InChI Key KPGXRSRHYNQIFN-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL1686

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
146.1 146.0215 -0.48 4 91.67 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 2 0 5 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
2.38 - -1.72 -6.46 0 10 0.52

Structural Alerts

There are 9 structural alerts for CHEMBL1686. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:KPGXRSRHYNQIFN-UHFFFAOYSA-N
PubChem SID: 144208116 SID: 17389187 SID: 80706
Wikipedia Alpha-Ketoglutaric_acid

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1686



ACToR 34410-46-3 328-50-7 17091-15-5 27175-99-1
BindingDB 50303766
ChEBI 30915
eMolecules 530280
EPA CompTox Dashboard DTXSID5033179
FDA SRS 8ID597Z82X
Guide to Pharmacology 3636
Human Metabolome Database HMDB00208
IBM Patent System 1D1768C3B9A31A07A8972E55280A5232
KEGG Ligand C00026
Mcule MCULE-5148157449
Metabolights MTBLC30915
MolPort MolPort-001-661-996
Nikkaji J11.847H
NMRShiftDB 30095876
PDBe AKG
PubChem 51
PubChem: Thomson Pharma 15321557
SureChEMBL SCHEMBL7400
ZINC ZINC000001532519

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