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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL473366
CHEMBL473366
Compound Name
ChEMBL Synonyms 1-(4-Methoxyphenyl)Acetone
Max Phase 0
Trade Names
Molecular Formula C10H12O2

Additional synonyms for CHEMBL473366 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc(CC(=O)C)cc1
Standard InChI InChI=1S/C10H12O2/c1-8(11)7-9-3-5-10(12-2)6-4-9/h3-6H,7H2,1- ...
Download InChI
Standard InChI Key WFWKNGZODAOLEO-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL473366

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
164.2 164.0837 1.83 3 26.3 -


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
- - 1.66 1.66 1 12 0.68

Structural Alerts

There are 2 structural alerts for CHEMBL473366. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:WFWKNGZODAOLEO-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL473366



ACToR 122-84-9
Brenda 194813 77011
ChemicalBook CB4736451
eMolecules 487754
EPA CompTox Dashboard DTXSID9059545
FDA SRS 6XYW3YJJ33
Human Metabolome Database HMDB0032891
IBM Patent System BC50664BB6300EEFDD46BAF70ACE921C DF35056461BFA8E01477488DED5C7755
Mcule MCULE-8607795744
MolPort MolPort-000-156-873
Nikkaji J31.118I
NMRShiftDB 10024800
PubChem 31231
PubChem: Thomson Pharma 15120354
SureChEMBL SCHEMBL48525
ZINC ZINC000001848437

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