bethanechol   Click here for help

GtoPdb Ligand ID: 297

Synonyms: Duvoid® | Urecholine®
Approved drug
bethanechol is an approved drug (FDA (no history prior to 1948))
Compound class: Synthetic organic
Comment: Bethanechol is structurally and pharmacologically related to acetylcholine.
Marketed formulations may contain bethanechol chloride (PubChem CID 11548).
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 4
Topological polar surface area 52.32
Molecular weight 161.13
XLogP -0.52
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CC(C[N+](C)(C)C)OC(=O)N
Isomeric SMILES CC(C[N+](C)(C)C)OC(=O)N
InChI InChI=1S/C7H16N2O2/c1-6(11-7(8)10)5-9(2,3)4/h6H,5H2,1-4H3,(H-,8,10)/p+1
InChI Key NZUPCNDJBJXXRF-UHFFFAOYSA-O
Classification Click here for help
Compound class Synthetic organic
Approved drug? Yes (FDA (no history prior to 1948))
IUPAC Name Click here for help
2-carbamoyloxypropyl-trimethylazanium
Synonyms Click here for help
Duvoid® | Urecholine®
Database Links Click here for help
CAS Registry No. 674-38-4 (source: Scifinder)
ChEBI CHEBI:506520
ChEMBL Ligand CHEMBL1482
DrugBank Ligand DB01019
DrugCentral Ligand 358
GtoPdb PubChem SID 135649988
PubChem CID 2370
Search Google for chemical match using the InChIKey NZUPCNDJBJXXRF-UHFFFAOYSA-O
Search Google for chemicals with the same backbone NZUPCNDJBJXXRF
Search UniChem for chemical match using the InChIKey NZUPCNDJBJXXRF-UHFFFAOYSA-O
Search UniChem for chemicals with the same backbone NZUPCNDJBJXXRF
Wikipedia Bethanechol