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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL146554
CHEMBL146554
Compound Name 2-Oxoisovalerate
ChEMBL Synonyms 2-Oxoisovalerate | alpha-Ketoisovalerate | alpha-Oxoisovalerate
Max Phase 0
Trade Names
Molecular Formula C5H8O3

Additional synonyms for CHEMBL146554 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)C(=O)C(=O)O
Standard InChI InChI=1S/C5H8O3/c1-3(2)4(6)5(7)8/h3H,1-2H3,(H,7,8)
Standard InChI Key QHKABHOOEWYVLI-UHFFFAOYSA-N

Alternate Forms of Compound in ChEMBL


CHEMBL146554

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
116.1 116.0473 0.8 2 54.37 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 3 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
2.57 - -.38 -4.09 0 8 0.54

Structural Alerts

There are 7 structural alerts for CHEMBL146554. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:QHKABHOOEWYVLI-UHFFFAOYSA-N
Wikipedia Alpha-Ketoisovaleric_acid

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL146554



ACToR 759-05-7
BindingDB 50390989
ChEBI 16530
DrugBank DB04074
eMolecules 5747767
EPA CompTox Dashboard DTXSID6061078
FDA SRS 34P71D50E0
Human Metabolome Database HMDB00019
IBM Patent System C5DAFB6545ED6AD0A9566C5FC5298403
KEGG Ligand C00141
LipidMaps LMFA01020274
MolPort MolPort-006-112-355
Nikkaji J39.558G
PDBe KIV
PubChem 49
PubChem: Thomson Pharma 15315384
SureChEMBL SCHEMBL42329

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