Molecular Details
DICL_CP_0307759
- 2-acetyloxyethyl(trimethyl)azanium
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0307759
PubChem CID
Molecular Formula
C7H16NO2+ Molecular Weight
146.21 g/mol
Synonyms/Alias
[acetylcholine; Choline acetate; 51-84-3; O-Acetylcholine; (2-Acetoxyethyl)trimethylammonium; Acetyl choline ion; Acetylcholinum; Choline acetate (ester); Acetyl choline cation; 2-(Acetyloxy)-N;N;N-tr...
InChI Key
OIPILFWXSMYKGL-UHFFFAOYSA-N
InChI
InChI=1S/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1
IUPAC Name
2-acetyloxyethyl(trimethyl)azanium
CAS Number
3040-38-8
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
26 25 0 0 0 0 0 0 0 0999 V2000
3.8412 0.8733 0.4333 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9407 -0.2961 0.2244 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3161 -1.445...
Experimental Data
Activity Data
Target Ion Channel
Neuronal acetylcholine receptor subunit alpha-2/beta-2
Uniprot Accession Number
Function
Agonist
Species
Homo sapiens (Human)
IC50
N/A (Not available)
EC50
N/A (Not available)
Ki
Ki: 11 nM
Kd
N/A (Not available)
Inhibition
N/A (Not available)
Experimental Conditions
pH
Not mention
Holding Potential
Not specified
Temperature
Not mention
Test Method
Binding assay ([3H] Epibatidine)
Test Species
HEK293 cell (Homo sapiens embryonic kidney 293 cell)
Binding Information
Binding Site
Extracellular domain
Binding Site Residue
Not specified
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
10
Rotatable Bonds
3
logP
0.2557
Complexity
39.5324
TPSA (Ų)
26.3
H-Bond Donors
0
H-Bond Acceptors
2
Ring Count
0