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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL73639
CHEMBL73639
Compound Name BUTENONE
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C10H10O

Additional synonyms for CHEMBL73639 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(=O)\C=C\c1ccccc1
Standard InChI InChI=1S/C10H10O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-8H,1H3/b8-7+
Standard InChI Key BWHOZHOGCMHOBV-BQYQJAHWSA-N

Structural Alerts

There are 6 structural alerts for CHEMBL73639. To view alerts please click here.

Alternate Forms of Compound in ChEMBL


CHEMBL73639

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
146.2 146.0732 2.03 2 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
- - 2.1 2.1 1 11 0.58

Compound Cross References

ChemSpider ChemSpider:BWHOZHOGCMHOBV-BQYQJAHWSA-N
PubChem SID: 144211915 SID: 17388913 SID: 71697 SID: 85148764
Wikipedia Benzylideneacetone

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL73639



ACToR 122-57-6 1896-62-4
ChEBI 78399
eMolecules 479442
FDA SRS B03X40BMT5
Human Metabolome Database HMDB31617
IBM Patent System DC4FB80A5665C45CDC333A22C1BEBD7D
Mcule MCULE-4879858540
MolPort MolPort-001-779-702
Nikkaji J80.339A J5.357K
NMRShiftDB 30001041 40001873
PubChem 637759
PubChem: Thomson Pharma 15194658
SureChEMBL SCHEMBL76632
ZINC ZINC19230125

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