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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL171246
CHEMBL171246
Compound Name
ChEMBL Synonyms 2-Oxobutanoate | 2-Oxo-Butyric Acid
Max Phase 0
Trade Names
Molecular Formula C4H6O3

Additional synonyms for CHEMBL171246 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCC(=O)C(=O)O
Standard InChI InChI=1S/C4H6O3/c1-2-3(5)4(6)7/h2H2,1H3,(H,6,7)
Standard InChI Key TYEYBOSBBBHJIV-UHFFFAOYSA-N

Structural Alerts

There are 7 structural alerts for CHEMBL171246. To view alerts please click here.

Alternate Forms of Compound in ChEMBL


CHEMBL171246

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
102.1 102.0317 0.34 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
2.65 - -.73 -4.44 0 7 0.51

Compound Cross References

ChemSpider ChemSpider:TYEYBOSBBBHJIV-UHFFFAOYSA-N
Wikipedia Alpha-Ketobutyric_acid

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL171246



ACToR 600-18-0
ChEBI 30831
DrugBank DB04553
eMolecules 530269
EPA CompTox Dashboard DTXSID9060524
FDA SRS B92RB6HY1A
Human Metabolome Database HMDB00005
IBM Patent System 904F548568AC5C7784FBFEE3704CFA57
KEGG Ligand C00109
Mcule MCULE-8360398438
MolPort MolPort-001-792-044
Nikkaji J2.726J
PDBe 2KT
PubChem 58
PubChem: Thomson Pharma 14747426
SureChEMBL SCHEMBL24128

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