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ChEMBL Statistics
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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
Brenda 97372 20919 16878 6433 123820 139300 19947 34 145523
ChEBI 30915
eMolecules 530280
EPA CompTox Dashboard DTXSID5033179
FDA SRS 8ID597Z82X
Guide to Pharmacology 3636
Human Metabolome Database HMDB0000208
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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