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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

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
ChEBI 28398
eMolecules 475105
EPA CompTox Dashboard DTXSID3021516
FDA SRS 6PT9KLV9IO
Human Metabolome Database HMDB00474
IBM Patent System 7CA2F0F46AA69AB3AB0AE6D4AC076E55
KEGG Ligand C02845
Mcule MCULE-8276670748
MolPort MolPort-001-783-785
Nikkaji J1.960G
NMRShiftDB 10009267
PubChem 6569
PubChem: Thomson Pharma 15218618
SureChEMBL SCHEMBL1310
ZINC ZINC00901514

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