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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2106122
CHEMBL2106122
Compound Name EMEPRONIUM BROMIDE
ChEMBL Synonyms EMEPRONIUM BROMIDE | CETIPRIN | HEXANIUM
Max Phase 4 (Approved)
Trade Names CETIPRIN | HEXANIUM
Molecular Formula C20H28BrN

Additional synonyms for CHEMBL2106122 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES [Br-].CC[N+](C)(C)C(C)CC(c1ccccc1)c2ccccc2
Standard InChI InChI=1S/C20H28N.BrH/c1-5-21(3,4)17(2)16-20(18-12-8-6-9-13-1 ...
Download InChI
Standard InChI Key UVKFSMBPRQBNCH-UHFFFAOYSA-M

Sources

  • British National Formulary
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL2106122

Molecule Features

CHEMBL2106122 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Racemic Mixture Prodrug:N Oral:N Parenteral:N Topical:N Black Box:N Availability Type:Unknown

Clinical Data

ClinicalTrials.gov EMEPRONIUM BROMIDE
The Cochrane Collaboration EMEPRONIUM BROMIDE

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
282.5 282.2216 4.69 6 0 -


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - -1.03 -1.03 2 21 0.67

Structural Alerts

There are 1 structural alerts for CHEMBL2106122. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:UVKFSMBPRQBNCH-UHFFFAOYSA-M

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2106122



ACToR 3614-30-0
eMolecules 31592632
PubChem 71820
PubChem: Thomson Pharma 16831662
SureChEMBL SCHEMBL26367

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