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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL14687
CHEMBL14687
Compound Name PROPANOL
ChEMBL Synonyms Ethylcarbinol | PROPANOL | Propan-1-ol
Max Phase 4 (Approved)
Trade Names
Molecular Formula C3H8O

Additional synonyms for CHEMBL14687 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCO
Standard InChI InChI=1S/C3H8O/c1-2-3-4/h4H,2-3H2,1H3
Standard InChI Key BDERNNFJNOPAEC-UHFFFAOYSA-N

Sources

  • Manually Added Drugs
  • Scientific Literature
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL14687

Molecule Features

CHEMBL14687 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 PROPANOL
The Cochrane Collaboration PROPANOL

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
60.1 60.0575 0.51 1 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
- - .33 .33 0 4 0.47

Structural Alerts

There are no structural alerts for CHEMBL14687

Compound Cross References

ATC D - DERMATOLOGICALS
D08 - ANTISEPTICS AND DISINFECTANTS
D08A - ANTISEPTICS AND DISINFECTANTS
D08AX - Other antiseptics and disinfectants
D08AX03 - propanol

D - DERMATOLOGICALS
D08 - ANTISEPTICS AND DISINFECTANTS
D08A - ANTISEPTICS AND DISINFECTANTS
D08AX - Other antiseptics and disinfectants
D08AX53 - propanol, combinations

ChemSpider ChemSpider:BDERNNFJNOPAEC-UHFFFAOYSA-N
Wikipedia 1-Propanol

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL14687



ACToR 71-23-8 62309-51-7
Brenda 976 4046 660 947 44731
ChEBI 28831
DrugBank DB03175
DrugCentral 4332
eMolecules 491013
EPA CompTox Dashboard DTXSID2021739
FDA SRS 96F264O9SV
Human Metabolome Database HMDB0000820
KEGG Ligand C05979
LipidMaps LMFA05000101
Mcule MCULE-6252105126
Metabolights MTBLC28831
MolPort MolPort-000-872-058
Nikkaji J1.422B
NMRShiftDB 10008030
PDBe POL
PubChem 1031
PubChem: Thomson Pharma 15320993
SureChEMBL SCHEMBL1478
ZINC ZINC000000895969

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