Acetylcholine chloride (CED0000736)

Record Information

Version

1.0

Creation Date

2016-05-22 06:54:13 UTC

Update Date

2026-04-05 17:31:03 UTC

Accession Number

CHEM020194

Identification

Common Name

Acetylcholine chloride

Class

Small Molecule

Description

Acetylcholine chloride is an organic nitrogen compound with the chemical formula C7H16ClNO2 and an average molecular weight of 181.66 g/mol. Acetylcholine chloride belongs to the quaternary ammonium salts, a subclass of organonitrogen compounds within the organic compounds. This substance has been identified in two recorded sources: amplifiers used in electrical and electronic equipment, and fencing utilized in building and construction.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2-Hydroxyethyl)trimethylammonium chloride acetate	ChEBI
2-Acetoxyethyltrimethylammonium chloride	ChEBI
Chloroacetylcholine	ChEBI
Miochol	ChEBI
(2-Hydroxyethyl)trimethylammonium chloride acetic acid	Generator
Acetylcholine	MeSH
L-Tartrate, acetylcholine	MeSH
Acetylcholine perchlorate	MeSH
Acetylcholine sulfate (1:1)	MeSH
Acetylcholine bromide	MeSH
Acetilcolina cusi	MeSH
Bromoacetylcholine	MeSH
Acetylcholine L tartrate	MeSH
Acetylcholine picrate (1:1)	MeSH
Acetylcholine picrate	MeSH
Fluoride, acetylcholine	MeSH
Perchlorate, acetylcholine	MeSH
Cusi, acetilcolina	MeSH
2-(Acetyloxy)-N,N,N-trimethylethanaminium	MeSH
Acetylcholine hydroxide	MeSH
Hydroxide, acetylcholine	MeSH
Acetylcholine iodide	MeSH
Bromide, acetylcholine	MeSH
Iodide, acetylcholine	MeSH
Acetylcholine L-tartrate	MeSH
Acetylcholine fluoride	MeSH
Bournonville brand OF acetylcholine chloride	MeSH
Iolab brand OF acetylcholine chloride	MeSH
Alcon brand OF acetylcholine chloride	MeSH
Ciba vision brand OF acetylcholine chloride	MeSH
Acetylcholine chloride	MeSH

Chemical Formula

C₇H₁₆ClNO₂

Average Molecular Mass

181.660 g/mol

Monoisotopic Mass

181.087 g/mol

CAS Registry Number

60-31-1

IUPAC Name

[2-(acetyloxy)ethyl]trimethylazanium chloride

Traditional Name

acetylcholine chloride

SMILES

[Cl-].CC(=O)OCC[N+](C)(C)C

InChI Identifier

InChI=1S/C7H16NO2.ClH/c1-7(9)10-6-5-8(2,3)4;/h5-6H2,1-4H3;1H/q+1;/p-1

InChI Key

JUGOREOARAHOCO-UHFFFAOYSA-M

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acyl cholines. These are acylated derivatives of choline. Choline or 2-Hydroxy-N,N,N-trimethylethanaminium is a quaternary ammonium salt with the chemical formula (CH3)3N+(CH2)2OH.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Quaternary ammonium salts

Direct Parent

Acyl cholines

Alternative Parents

Substituents

Acyl choline
Tetraalkylammonium salt
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organic chloride salt
Organic salt
Organooxygen compound
Carbonyl group
Amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

quaternary ammonium salt (CHEBI:2417 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.19 g/L	ALOGPS
logP	-3.3	ALOGPS
logP	-4.2	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	51.35 m³·mol⁻¹	ChemAxon
Polarizability	16.7 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Not Available

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
1330.0	Log mg/kg	[750:2400]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
496	Fencing	Building & Construction	Not Available
505	Amplifiers	Electrical & Electronic Equipment	Not Available

Pathways

0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Muscarinic acetylcholine receptor M1	P11229	Humans	Predicted (SEA)	2.41333
Click to view 3D structure	Muscarinic acetylcholine receptor M3	P20309	Humans	Predicted (SEA)	1.86838
Click to view 3D structure	Muscarinic acetylcholine receptor M5	P08912	Humans	Predicted (SEA)	1.16774
Click to view 3D structure	Muscarinic acetylcholine receptor M4	P08173	Humans	Predicted (SEA)	4.28171
Click to view 3D structure	Muscarinic acetylcholine receptor M2	P08172	Humans	Predicted (SEA)	5.2159
Click to view 3D structure	Short transient receptor potential channel 4	Q9QUQ5	Mus musculus	Predicted (SEA)	0.700643
Click to view 3D structure	Acetylcholine receptor subunit delta	P02718	Torpedo californica	Predicted (SEA)	0.0778492
Click to view 3D structure	Muscarinic acetylcholine receptor M1	P08482	Rattus norvegicus	Predicted (SEA)	31.9182
Click to view 3D structure	Muscarinic acetylcholine receptor M2	P10980	Rattus norvegicus	Predicted (SEA)	32.4631
Click to view 3D structure	High affinity choline transporter 1	Q9GZV3	Humans	Predicted (SEA)	32.0739
Click to view 3D structure	Muscarinic acetylcholine receptor M4	P08485	Rattus norvegicus	Predicted (SEA)	9.49761
Click to view 3D structure	Muscarinic acetylcholine receptor M3	P08483	Rattus norvegicus	Predicted (SEA)	13.8572
Click to view 3D structure	Neuronal acetylcholine receptor subunit alpha-7	P36544	Humans	Predicted (SEA)	86.5683
Click to view 3D structure	Galanin receptor type 3	O60755	Humans	Predicted (SEA)	6.38364
Click to view 3D structure	Acetylcholine-binding protein	P58154	Lymnaea stagnalis	Predicted (SEA)	17.1268
Click to view 3D structure	Neuronal acetylcholine receptor subunit alpha-7	Q05941	Rattus norvegicus	Predicted (SEA)	39.3139
Click to view 3D structure	Acetylcholinesterase	P21836	Mus musculus	Predicted (SEA)	152.117
Click to view 3D structure	Muscarinic acetylcholine receptor M3	Q8VH26	Cavia porcellus	Predicted (SEA)	52.3925
Click to view 3D structure	1-deoxy-D-xylulose-5-phosphate synthase	B7UJP3	Escherichia coli O127:H6 (strain E2348/69 / EPEC)	Predicted (SEA)	2.72472
Click to view 3D structure	Muscarinic acetylcholine receptor M3	Q9ERZ3	Mus musculus	Predicted (SEA)	0.0778492
Click to view 3D structure	Muscarinic acetylcholine receptor M1	P12657	Mus musculus	Predicted (SEA)	3.03612
Click to view 3D structure	Phospholipase C	P09598	Bacillus cereus	Predicted (SEA)	80.029
Click to view 3D structure	UDP-3-O-acyl-N-acetylglucosamine deacetylase	O67648	Aquifex aeolicus (strain VF5)	Predicted (SEA)	385.276
Click to view 3D structure	Mitochondrial carnitine/acylcarnitine carrier protein	O43772	Humans	Predicted (SEA)	23.744
Click to view 3D structure	Cyclic nucleotide-gated channel alpha-1	Q00194	Bos taurus	Predicted (SEA)	109.222