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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1162544
CHEMBL1162544
Compound Name
ChEMBL Synonyms 2-Oxopentanoate
Max Phase 0
Trade Names
Molecular Formula C5H8O3

Additional synonyms for CHEMBL1162544 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCC(=O)C(=O)O
Standard InChI InChI=1S/C5H8O3/c1-2-3-4(6)5(7)8/h2-3H2,1H3,(H,7,8)
Standard InChI Key KDVFRMMRZOCFLS-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1162544

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 0.79 3 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
2.65 - -.22 -3.93 0 8 0.55

Structural Alerts

There are 7 structural alerts for CHEMBL1162544. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:KDVFRMMRZOCFLS-UHFFFAOYSA-N
PubChem SID: 144207730
Wikipedia Alpha-Ketovaleric_acid

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1162544



ACToR 1821-02-9
Brenda 9892 91162 2879
ChEBI 33033
eMolecules 530293
EPA CompTox Dashboard DTXSID3021647
FDA SRS 01I0OE93A7
Human Metabolome Database HMDB0001865
IBM Patent System 38165F3DCCA218AEE80C154F3183BF70
KEGG Ligand C06255
LipidMaps LMFA01060004
Metabolights MTBLC33033
MolPort MolPort-003-938-938
Nikkaji J150.812A
NMRShiftDB 20111960
PDBe 69O
PubChem 74563
PubChem: Thomson Pharma 15297096
SureChEMBL SCHEMBL24359
ZINC ZINC000001532684

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