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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL445647
CHEMBL445647
Compound Name 2-Oxoisohexanoate
ChEMBL Synonyms alpha-Oxoisohexanoate | alpha-Ketoisocaproate | 2-Oxoisohexanoate
Max Phase 0
Trade Names
Molecular Formula C6H10O3

Additional synonyms for CHEMBL445647 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)CC(=O)C(=O)O
Standard InChI InChI=1S/C6H10O3/c1-4(2)3-5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)
Standard InChI Key BKAJNAXTPSGJCU-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature
  • TP-search Transporter Database

Alternate Forms of Compound in ChEMBL


CHEMBL445647

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
130.1 130.063 1.05 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 - .13 -3.58 0 9 0.58

Structural Alerts

There are 7 structural alerts for CHEMBL445647. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:BKAJNAXTPSGJCU-UHFFFAOYSA-N
Wikipedia Alpha-Ketoisocaproic_acid

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL445647



ACToR 816-66-0
BindingDB 50390988
Brenda 114852 2785 19410 126330 96122 21234 3372 19739 13251 1174 57381 136121 27233 722 4334 112656 91727
ChEBI 48430
DrugBank DB03229
eMolecules 529078
EPA CompTox Dashboard DTXSID6061157
FDA SRS 4GUJ8AH400
Guide to Pharmacology 4656
Human Metabolome Database HMDB0000695
IBM Patent System EE6145D87D96996FA6FC46C000840BDE
KEGG Ligand C00233
Mcule MCULE-4155006996
Metabolights MTBLC48430
MolPort MolPort-003-938-585
Nikkaji J39.557I
PDBe COI
PubChem 70
PubChem: Thomson Pharma 15218977
SureChEMBL SCHEMBL43491
ZINC ZINC000001532578

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