[3H]acetylcholine   Click here for help

GtoPdb Ligand ID: 8593

PDB Ligand  Ligand is labelled  Ligand is radioactive
Compound class: Synthetic organic
Comment: The position of the tritiated hydrogen atom is not specified in the available literature therefore is not shown in the structure here.
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
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
Click here for help
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 Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-acetyloxyethyl-trimethylazanium
Database Links Click here for help
Specialist databases
GPCRdb Ligand [3H]acetylcholine
Other databases
DrugCentral Ligand 65
GtoPdb PubChem SID 252166794
PubChem CID 187
RCSB PDB Ligand ACH
Search Google for chemical match using the InChIKey OIPILFWXSMYKGL-UHFFFAOYSA-N
Search Google for chemicals with the same backbone OIPILFWXSMYKGL
UniChem Compound Search for chemical match using the InChIKey OIPILFWXSMYKGL-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey OIPILFWXSMYKGL-UHFFFAOYSA-N