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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1229846
CHEMBL1229846
Compound Name 2-PHENOXYETHANOL
ChEMBL Synonyms PHENOXYETHANOL
Max Phase 4 (Approved)
Trade Names
Molecular Formula C8H10O2

Additional synonyms for CHEMBL1229846 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OCCOc1ccccc1
Standard InChI InChI=1S/C8H10O2/c9-6-7-10-8-4-2-1-3-5-8/h1-5,9H,6-7H2
Standard InChI Key QCDWFXQBSFUVSP-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL1229846

Molecule Features

CHEMBL1229846 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:N Parenteral:N Topical:N Black Box:N Availability Type:Unknown

Clinical Data

ClinicalTrials.gov 2-PHENOXYETHANOL
The Cochrane Collaboration 2-PHENOXYETHANOL

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
138.2 138.0681 1.27 3 29.46 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
- - 1.25 1.25 1 10 0.68

Structural Alerts

There are no structural alerts for CHEMBL1229846

Compound Cross References

ChemSpider ChemSpider:QCDWFXQBSFUVSP-UHFFFAOYSA-N
PubChem SID: 144204553 SID: 144209309 SID: 144211159 SID: 170465671 SID: 17389580 SID: 26752767 SID: 26752768 SID: 56463731
Wikipedia Phenoxyethanol

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1229846



ACToR 134367-25-2 122-99-6
Brenda 108932
ChEBI 64275
DrugBank DB11304
DrugCentral 3442
eMolecules 478248
EPA CompTox Dashboard DTXSID9021976
FDA SRS HIE492ZZ3T
IBM Patent System 8D26AFF1B8723A656A60AE847345291A
Mcule MCULE-1828011376
MolPort MolPort-001-768-719
Nikkaji J5.360K
NMRShiftDB 10006089
PDBe 268
PubChem 31236
PubChem: Thomson Pharma 14747741
SureChEMBL SCHEMBL15708
ZINC ZINC000001577061

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