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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL401912
CHEMBL401912
Compound Name P-METHOXY-ACETOPHENONE
ChEMBL Synonyms 1-(4-Methoxyphenyl)Ethanone
Max Phase 0
Trade Names
Molecular Formula C9H10O2

Additional synonyms for CHEMBL401912 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc(cc1)C(=O)C
Standard InChI InChI=1S/C9H10O2/c1-7(10)8-3-5-9(11-2)6-4-8/h3-6H,1-2H3
Standard InChI Key NTPLXRHDUXRPNE-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL401912

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
150.2 150.0681 1.9 2 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
- - 1.85 1.85 1 11 0.6

Structural Alerts

There are 1 structural alerts for CHEMBL401912. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:NTPLXRHDUXRPNE-UHFFFAOYSA-N
PubChem SID: 144211004

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL401912



ACToR 100-06-1
BindingDB 50376209
Brenda 68742 8521 144486
ChEBI 86567
ChemicalBook CB1132155
eMolecules 478440
EPA CompTox Dashboard DTXSID2044347
FDA SRS 0IRH2BR587
Human Metabolome Database HMDB0032570
IBM Patent System A191FA72319B4BDC97A594C8B71AE0FF
Mcule MCULE-1570220566
MolPort MolPort-000-831-720
Nikkaji J5.163B
NMRShiftDB 10024793
PubChem 7476
PubChem: Thomson Pharma 15091059
SureChEMBL SCHEMBL41285
ZINC ZINC000000157405

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