acetylcholine   

GtoPdb Ligand ID: 294

Synonyms: ACh | E1001 | O-acetylcholine
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2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 2
Hydrogen bond donors 0
Rotatable bonds 4
Topological polar surface area 26.3
Molecular weight 146.12
XLogP -0.1
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CC(=O)OCC[N+](C)(C)C
Isomeric SMILES CC(=O)OCC[N+](C)(C)C
InChI InChI=1S/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1
InChI Key OIPILFWXSMYKGL-UHFFFAOYSA-N
Classification
Compound class Metabolite or derivative
IUPAC Name
2-acetyloxyethyl-trimethylazanium
International Nonproprietary Names
INN number INN
438 acetylcholine chloride
Synonyms
ACh | E1001 | O-acetylcholine
Database Links
CAS Registry No. 51-84-3
ChEBI CHEBI:15355
ChEMBL Ligand CHEMBL667
DrugBank Ligand DB03128
DrugCentral Ligand 65
GtoPdb PubChem SID 135651424
Immunopaedia Search acetylcholine
PubChem CID 187
RCSB PDB Ligand ACH
Search Google for chemical match using the InChIKey OIPILFWXSMYKGL-UHFFFAOYSA-N
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Search PubMed clinical trials acetylcholine chloride
Search PubMed titles acetylcholine chloride
Search PubMed titles/abstracts acetylcholine chloride
Search UniChem for chemical match using the InChIKey OIPILFWXSMYKGL-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone OIPILFWXSMYKGL
Wikipedia Acetylcholine