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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL448500
CHEMBL448500
Compound Name PHENYLETHYL ALCOHOL
ChEMBL Synonyms PHENETHYL ALCOHOL | PHENYLETHANOL | PHENYLETHYL ALCOHOL | PHENETHANOL
Max Phase 0
Trade Names
Molecular Formula C8H10O

Additional synonyms for CHEMBL448500 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OCCc1ccccc1
Standard InChI InChI=1S/C8H10O/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2
Standard InChI Key WRMNZCZEMHIOCP-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL448500

Molecule Features

CHEMBL448500 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

ClinicalTrials.gov PHENYLETHYL ALCOHOL
The Cochrane Collaboration PHENYLETHYL ALCOHOL

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
122.2 122.0732 1.55 2 20.23 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 1.5 1.5 1 9 0.63

Structural Alerts

There are no structural alerts for CHEMBL448500

Compound Cross References

ChemSpider ChemSpider:WRMNZCZEMHIOCP-UHFFFAOYSA-N
PubChem SID: 144207093 SID: 144208520 SID: 144213695 SID: 170466787 SID: 29217973 SID: 47193693
Wikipedia Phenethyl_alcohol

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL448500



ACToR 60-12-8 1321-27-3
BindingDB 85807
Brenda 35661 32383 1667 44689 21405 2665 17567 157135 108738
ChEBI 49000
DrugBank DB02192
eMolecules 530624
EPA CompTox Dashboard DTXSID9026342
FDA SRS ML9LGA7468
Human Metabolome Database HMDB0033944
IBM Patent System 315391092605C43E6BDD4463D0650474
KEGG Ligand C05853
Mcule MCULE-8439044075
Metabolights MTBLC49000
MolPort MolPort-000-872-041
Nikkaji J1.924K
NMRShiftDB 10005788
PDBe PEL
PubChem 6054
PubChem: Thomson Pharma 14747581
SureChEMBL SCHEMBL1838
ZINC ZINC000000895934

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