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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

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

Structural Alerts

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

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
EPA CompTox Dashboard DTXSID1031626
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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