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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL201083
CHEMBL201083
Compound Name 4-HYDROXYACETOPHENONE
ChEMBL Synonyms 4-Hydroxyacetophenone | Para-Hydroxyacetophenone | 1-(4-Hydroxyphenyl)Ethanone | 4'-Hydroxyacetophenone
Max Phase 0
Trade Names
Molecular Formula C8H8O2

Additional synonyms for CHEMBL201083 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(=O)c1ccc(O)cc1
Standard InChI InChI=1S/C8H8O2/c1-6(9)7-2-4-8(10)5-3-7/h2-5,10H,1H3
Standard InChI Key TXFPEBPIARQUIG-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL201083

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
136.2 136.0524 1.59 1 37.3 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 1 0 2 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
8.12 - 1.4 1.32 1 10 0.6

Structural Alerts

There are 1 structural alerts for CHEMBL201083. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:TXFPEBPIARQUIG-UHFFFAOYSA-N
PubChem SID: 144207426 SID: 144213907

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL201083



ACToR 99-93-4
BindingDB 50177409
Brenda 4766 103390 1816 52042 49325 151124 60554
ChEBI 28032
ChemicalBook CB7198612
eMolecules 493547
EPA CompTox Dashboard DTXSID0029133
FDA SRS G1L3HT4CMH
IBM Patent System 70E0E27C81C73858656F5DA47861A33D
KEGG Ligand C10700
Mcule MCULE-6065587915
Metabolights MTBLC28032
MolPort MolPort-000-871-223
Nikkaji J4.976J
NMRShiftDB 10008663
PDBe AC6
PubChem 7469
PubChem: Thomson Pharma 15066227
Rhea 28032
SureChEMBL SCHEMBL40866
ZINC ZINC000000330136

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