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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL274467
CHEMBL274467
Compound Name ACETOPHENONE
ChEMBL Synonyms Acetophenone
Max Phase 0
Trade Names
Molecular Formula C8H8O

Additional synonyms for CHEMBL274467 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(=O)c1ccccc1
Standard InChI InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3
Standard InChI Key KWOLFJPFCHCOCG-UHFFFAOYSA-N

Structural Alerts

There are 1 structural alerts for CHEMBL274467. To view alerts please click here.

Alternate Forms of Compound in ChEMBL


CHEMBL274467

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
120.2 120.0575 1.57 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
- - 1.67 1.67 1 9 0.51

Compound Cross References

ChemSpider ChemSpider:KWOLFJPFCHCOCG-UHFFFAOYSA-N
PubChem SID: 144209620
Wikipedia Acetophenone

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL274467



ACToR 98-86-2
BindingDB 50236986
ChEBI 27632
DrugBank DB04619
eMolecules 474567
EPA CompTox Dashboard DTXSID6021828
FDA SRS RK493WHV10
Human Metabolome Database HMDB33910
IBM Patent System 9C457B22C0AB3CE6485214CFFFE448A0 FCA9F040D5CEC1D58B24E0089FB94E11
KEGG Ligand C07113
Mcule MCULE-4710225344
MolPort MolPort-000-871-218
Nikkaji J3.225E
NMRShiftDB 10008725
PDBe AC0
PubChem 7410
PubChem: Thomson Pharma 15297136
SureChEMBL SCHEMBL737
ZINC ZINC00896628

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