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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL15849
CHEMBL15849
Compound Name BUTANONE
ChEMBL Synonyms Butan-2-One | Butanone
Max Phase 0
Trade Names
Molecular Formula C4H8O

Additional synonyms for CHEMBL15849 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCC(=O)C
Standard InChI InChI=1S/C4H8O/c1-3-4(2)5/h3H2,1-2H3
Standard InChI Key ZWEHNKRNPOVVGH-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL15849

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
72.1 72.0575 0.56 1 17.07 -


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
1 0 0 1 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - .47 .47 0 5 0.44

Structural Alerts

There are 2 structural alerts for CHEMBL15849. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:ZWEHNKRNPOVVGH-UHFFFAOYSA-N
PubChem SID: 144207239 SID: 17389672
Wikipedia Butanone

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL15849



ACToR 78-93-3 135311-02-3
Brenda 3620 44416 1171 108277 20677 3330
ChEBI 28398
eMolecules 475105
EPA CompTox Dashboard DTXSID3021516
FDA SRS 6PT9KLV9IO
Human Metabolome Database HMDB0000474
IBM Patent System 7CA2F0F46AA69AB3AB0AE6D4AC076E55
KEGG Ligand C02845
LipidMaps LMFA12000043
Mcule MCULE-8276670748
Metabolights MTBLC28398
Nikkaji J1.960G
NMRShiftDB 10009267
PubChem 6569
PubChem: Thomson Pharma 15218618
Rhea 28398
SureChEMBL SCHEMBL1310
ZINC ZINC000000901514

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