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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL191625
CHEMBL191625
Compound Name
ChEMBL Synonyms Pentane-2,4-Dione
Max Phase 0
Trade Names
Molecular Formula C5H8O2

Additional synonyms for CHEMBL191625 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(=O)CC(=O)C
Standard InChI InChI=1S/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3
Standard InChI Key YRKCREAYFQTBPV-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL191625

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
100.1 100.0524 -0.19 2 34.14 NEUTRAL


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
8.94 - .27 .26 0 7 0.45

Structural Alerts

There are 3 structural alerts for CHEMBL191625. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:YRKCREAYFQTBPV-UHFFFAOYSA-N
PubChem SID: 144207612
Wikipedia Acetylacetone

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL191625



ACToR 123-54-6
BindingDB 22766
Brenda 4778 107993 111961 45811 3304 2979
ChEBI 14750
eMolecules 474637
EPA CompTox Dashboard DTXSID4021979
FDA SRS 46R950BP4J
Human Metabolome Database HMDB0031648
IBM Patent System 7948437EB84E8252CBB00996313EC47A
KEGG Ligand C15499
LipidMaps LMFA12000075
MolPort MolPort-000-871-954
Nikkaji J2.499F
NMRShiftDB 10016773
PDBe P2D
PubChem 31261
PubChem: Thomson Pharma 15194256
Rhea 14750
SureChEMBL SCHEMBL1608
ZINC ZINC000004720638

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