methacholine   Click here for help

GtoPdb Ligand ID: 7438

Synonyms: methacholine bromide | Provocholine®
Approved drug Immunopharmacology Ligand
methacholine is an approved drug (FDA (1986))
Compound class: Synthetic organic
Comment: The approved drug is methacholine chloride PubChem CID 6114. Note that the approved drug is a racemic mixture of enantiomers. We show the non-chiral molecule to represent this mixture.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 0
Rotatable bonds 4
Topological polar surface area 26.3
Molecular weight 160.13
XLogP 0.36
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CC(C[N+](C)(C)C)OC(=O)C
Isomeric SMILES CC(C[N+](C)(C)C)OC(=O)C
InChI InChI=1S/C8H18NO2/c1-7(11-8(2)10)6-9(3,4)5/h7H,6H2,1-5H3/q+1
InChI Key NZWOPGCLSHLLPA-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
Approved drug? Yes (FDA (1986))
IUPAC Name Click here for help
2-acetyloxypropyl-trimethylazanium
International Nonproprietary Names Click here for help
INN number INN
3161 methacholine chloride
Synonyms Click here for help
methacholine bromide | Provocholine®
Database Links Click here for help
CAS Registry No. 55-92-5 (source: SciFinder)
ChEBI CHEBI:6804
ChEMBL Ligand CHEMBL978
DrugBank Ligand DB06709
DrugCentral Ligand 1726
GtoPdb PubChem SID 178104010
PubChem CID 1993
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Wikipedia Methacholine