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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL545
CHEMBL545
Compound Name ALCOHOL
ChEMBL Synonyms ALCOHOL | E1510 | METHYLATED MINERAL | ETHYL ALCOHOL | SURG | ETHANOL | ALCOHOL, DILUTED | ALCOHOL, RUBBING | SPIRIGEL
Max Phase 4 (Approved)
Trade Names SURG | Ethyl Alcohol | METHYLATED MINERAL | Ethanol | SPIRIGEL
Molecular Formula C2H6O

Additional synonyms for CHEMBL545 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCO
Standard InChI InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3
Standard InChI Key LFQSCWFLJHTTHZ-UHFFFAOYSA-N

Sources

  • British National Formulary
  • DrugMatrix
  • Open TG-GATEs
  • Orange Book
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL545

Molecule Features

CHEMBL545 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:N Parenteral:Y Topical:Y Black Box:N Availability Type:Over-The-Counter

Clinical Data

ClinicalTrials.gov ALCOHOL
The Cochrane Collaboration 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
46.1 46.0419 0 0 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
- - -.18 -.18 0 3 0.41

Structural Alerts

There are no structural alerts for CHEMBL545

Compound Cross References

ATC V - VARIOUS
V03 - ALL OTHER THERAPEUTIC PRODUCTS
V03A - ALL OTHER THERAPEUTIC PRODUCTS
V03AB - Antidotes
V03AB16 - ethanol

V - VARIOUS
V03 - ALL OTHER THERAPEUTIC PRODUCTS
V03A - ALL OTHER THERAPEUTIC PRODUCTS
V03AZ - Nerve depressants
V03AZ01 - ethanol

D - DERMATOLOGICALS
D08 - ANTISEPTICS AND DISINFECTANTS
D08A - ANTISEPTICS AND DISINFECTANTS
D08AX - Other antiseptics and disinfectants
D08AX08 - ethanol

ChemSpider ChemSpider:LFQSCWFLJHTTHZ-UHFFFAOYSA-N
DailyMed alcohol
PubChem SID: 144209708 SID: 17389892
Wikipedia Ethanol

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL545



ACToR 68475-56-9 121182-78-3 64-17-5
Atlas ethanol alcohol
Brenda 69 207852 207851 93352
ChEBI 16236
DrugBank DB00898
DrugCentral 1076
eMolecules 475123
EPA CompTox Dashboard DTXSID9020584
FDA SRS 3K9958V90M
Guide to Pharmacology 2299
Human Metabolome Database HMDB0000108
KEGG Ligand C00469
Mcule MCULE-8818474596
Metabolights MTBLC16236
MolPort MolPort-001-785-844
Nikkaji J1.930E
NMRShiftDB 10009222
PDBe EOH
PharmGKB PA448073
PubChem 702
PubChem: Thomson Pharma 15170309
Recon etoh
Rhea 16236
SureChEMBL SCHEMBL463

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