ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

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

Structural Alerts

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

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

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
DSSTox DTXSID6061078
eMolecules 5747767
FDA SRS 34P71D50E0
Human Metabolome Database HMDB00019
IBM Patent System C5DAFB6545ED6AD0A9566C5FC5298403
KEGG Ligand C00141
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
spacer