ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL365809
CHEMBL365809
Compound Name BUTANEDIONE
ChEMBL Synonyms Butane-2,3-Dione | 2,3-Butanedione
Max Phase 0
Trade Names
Molecular Formula C4H6O2

Additional synonyms for CHEMBL365809 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(=O)C(=O)C
Standard InChI InChI=1S/C4H6O2/c1-3(5)4(2)6/h1-2H3
Standard InChI Key QSJXEFYPDANLFS-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL365809

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
86.1 86.0368 -0.23 1 34.14 -


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 0 0 2 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - -1.34 -1.34 0 6 0.41

Structural Alerts

There are 7 structural alerts for CHEMBL365809. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:QSJXEFYPDANLFS-UHFFFAOYSA-N
PubChem SID: 11111061 SID: 17389666 SID: 50105421 SID: 50105422 SID: 85230998 SID: 90340673
Wikipedia Diacetyl

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL365809



ACToR 625-34-3 151677-70-2 431-03-8
BindingDB 22725
Brenda 48286 195515 5135 90785 746 48468 1001 123205 117684 43888 8058
ChEBI 16583
eMolecules 478578
EPA CompTox Dashboard DTXSID6021583
FDA SRS K324J5K4HM
Human Metabolome Database HMDB0003407
IBM Patent System E818D1E4099B0120B9AC2135385CD647 C995D15841E82909B362A9105843434D
KEGG Ligand C00741
LipidMaps LMFA12000012
Mcule MCULE-5742661187
Metabolights MTBLC16583
MolPort MolPort-001-768-865
Nikkaji J2.586K
NMRShiftDB 10016735
PDBe BUO
PubChem 650
PubChem: Thomson Pharma 15194183
Rhea 16583
SureChEMBL SCHEMBL20472
ZINC ZINC000001532732

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