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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

Sources

  • Scientific Literature
  • TP-search Transporter Database

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
Brenda 2246 175250 3591 135941 758 1854 1270 829 91080 128290 91169 19740 32995 136122 97608 7482 3156
ChEBI 16530
DrugBank DB04074
eMolecules 5747767
EPA CompTox Dashboard DTXSID6061078
FDA SRS 34P71D50E0
Human Metabolome Database HMDB0000019
IBM Patent System C5DAFB6545ED6AD0A9566C5FC5298403
KEGG Ligand C00141
LipidMaps LMFA01020274
Metabolights MTBLC16530
MolPort MolPort-006-112-355
Nikkaji J39.558G
PDBe KIV
PubChem 49
PubChem: Thomson Pharma 15315384
SureChEMBL SCHEMBL42329
ZINC ZINC000001532553

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