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Acetylcholine

Acetylcholine structure

CAS No:
51-84-3
Formula:
C7H16NO2
Chemical Name:
Acetylcholine
Synonyms:
Ethanaminium,2-(acetyloxy)-N,N,N-trimethyl-;Choline acetate (ester);Choline,acetate;2-(Acetyloxy)-N,N,N-trimethylethanaminium;Acetylcholine;ACh;Choline,acetyl-;Acetyl choline ion;Acetylcholine cation;Acetylcholinium;2-Acetyloxyethyl(trimethyl)azanium
Categories:
Organic Chemistry > Amides

Description

Solid

Acetylcholine is actylcholine is an ester of acetic acid and choline, which acts as a neurotransmitter. It has a role as a vasodilator agent, a muscarinic agonist, a hormone, a human metabolite, a mouse metabolite and a neurotransmitter. It is an acetate ester and an acylcholine.|A neurotransmitter. Acetylcholine in vertebrates is the major transmitter at neuromuscular junctions, autonomic ganglia, parasympathetic effector junctions, a subset of sympathetic effector junctions, and at many sites in the central nervous system. It is generally not used as an administered drug because it is broken down very rapidly by cholinesterases, but it is useful in some ophthalmological applications.|Acetylcholine is a Cholinergic Receptor Agonist. The mechanism of action of acetylcholine is as a Cholinergic Agonist.|A neurotransmitter found at neuromuscular junctions, autonomic ganglia, parasympathetic effector junctions, a subset of sympathetic effector junctions, and at many sites in the central nervous system.

Acetylcholine Basic Attributes

Molecular Weight：

146.20744

Exact Mass：

146.11800

EC Number：

200-128-9

UNII：

N9YNS0M02X

DSSTox ID：

DTXSID8075334

ATC Code：

S01EB09|S - Sensory organs

HScode：

2923900090

Characteristics

PSA：

26.3

XLogP3：

0.25570

Appearance：

Solid

Density：

1.0528 (rough estimate)

Melting Point：

148 °C

Boiling Point：

265.84°C (rough estimate)

Refractive Index：

1.4500 (estimate)

Collision Cross Section：

129.7 Å² [M+H]+ [CCS Type: DT, Method: single field calibrated with Agilent tune mix (Agilent)]|129.5 Å² [M]+ [CCS Type: DT, Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]|130.1 Å² [M]+ [CCS Type: TW, Method: calibrated with polyalanine and drug standards]|129.2 Å² [M*]+

Safety Information

Packing level：

Hazard category：

Transport codes：

1760

Drug Information

Drug Indication：

Used to obtain miosis of the iris in seconds after delivery of the lens in cataract surgery, in penetrating keratoplasty, iridectomy and other anterior segment surgery where rapid miosis may be required.

MeSH：

Drugs used to cause dilation of the blood vessels. (See all compounds classified as Vasodilator Agents.)|Drugs that bind to and activate cholinergic receptors. (See all compounds classified as Cholinergic Agonists.)

MeSH Entry Terms：

2-(Acetyloxy)-N,N,N-trimethylethanaminium

Acetylcholine Use and Manufacturing

neurotransmitter (ester of choline and acetic acid)

Computed Properties

Molecular Weight:146.21
XLogP3:0.2
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:4
Exact Mass:146.118103753
Monoisotopic Mass:146.118103753
Topological Polar Surface Area:26.3
Heavy Atom Count:10
Formal Charge:1
Complexity:115
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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