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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL582
CHEMBL582
Compound Name ISOPROPYL ALCOHOL
ChEMBL Synonyms ISOPROPYL ALCOHOL | IPA | ISOPROPANOL | 2-Propanol
Max Phase 4 (Approved)
Trade Names
Molecular Formula C3H8O

Additional synonyms for CHEMBL582 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)O
Standard InChI InChI=1S/C3H8O/c1-3(2)4/h3-4H,1-2H3
Standard InChI Key KFZMGEQAYNKOFK-UHFFFAOYSA-N

Sources

  • British National Formulary
  • 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


CHEMBL582

Molecule Features

CHEMBL582 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:Y Black Box:N Availability Type:Over-The-Counter

Clinical Data

ClinicalTrials.gov ISOPROPYL ALCOHOL
The Cochrane Collaboration ISOPROPYL 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
60.1 60.0575 0.37 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
- - .17 .17 0 4 0.43

Structural Alerts

There are no structural alerts for CHEMBL582

Compound Cross References

ATC D - DERMATOLOGICALS
D08 - ANTISEPTICS AND DISINFECTANTS
D08A - ANTISEPTICS AND DISINFECTANTS
D08AX - Other antiseptics and disinfectants
D08AX05 - isopropanol

ChemSpider ChemSpider:KFZMGEQAYNKOFK-UHFFFAOYSA-N
DailyMed isopropyl alcohol
PubChem SID: 144204590 SID: 144209673 SID: 17389846
Wikipedia Isopropyl_alcohol

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL582



ACToR 67-63-0 5131-95-3 8003-15-4
Brenda 49534 18169 30754 20752 682 80355 1878 958
ChEBI 17824
DrugBank DB02325
DrugCentral 4215
eMolecules 478530
EPA CompTox Dashboard DTXSID7020762
FDA SRS ND2M416302
Human Metabolome Database HMDB0000863
KEGG Ligand C01845
Mcule MCULE-6646752234
Nikkaji J1.411G
NMRShiftDB 10016625
PDBe IPA
PharmGKB PA450117
PubChem 3776
PubChem: Thomson Pharma 15194127
Rhea 17824
SureChEMBL SCHEMBL385
ZINC ZINC000000901159

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