Home/Chemicals/51-84-3

Chemical substance record

Acetylcholine

51-84-3C₇H₁₆NO₂146.21 g/mol

Organic/Inorganic Small MoleculeChEBI source record

Actylcholine is an ester of acetic acid and choline, which acts as a neurotransmitter. — ChEBI

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Identity & molecular properties

Source-linked values

CAS number	51-84-3	ChEBI ↗
Molecular formula	C₇H₁₆NO₂	ChEBI ↗
Molar mass	146.21 g/mol	ChEBI ↗
Monoisotopic mass	146.11756 Da	ChEBI ↗
Formal charge	1	ChEBI ↗
ChEBI identifier	CHEBI:15355	ChEBI ↗

Cross-source molecular data

PubChem

Molar mass	146.21 g/mol	PubChem ↗
Exact mass	146.118103753 Da	PubChem ↗
Computed XLogP	0.2	PubChem ↗
Topological polar surface area (Å²)	26.3	PubChem ↗
H-bond donors	0	PubChem ↗
H-bond acceptors	2	PubChem ↗
Rotatable bonds	4	PubChem ↗

PubChem computed values are shown separately from the ChEBI record. An exact InChIKey match was used to connect the records. Molecular descriptors do not describe a supplied product’s purity, particle size or performance.

Names & structural identifiers

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Source preferred name

acetylcholine

IUPAC name

2-acetyloxy-N,N,N-trimethylethanaminium

InChIKey

OIPILFWXSMYKGL-UHFFFAOYSA-N

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

Names & synonyms

2-acetyloxy-N,N,N-trimethylethanaminium

Names are supplied by ChEBI. Trade names and related synonyms may describe a broader product context.

Classification & relationships

ChEBI ontology

acylcholineChEBI parent class · 35287 ↗acetate esterChEBI parent class · 47622 ↗

ester organic molecular entity

Roles recorded in ChEBI

hormoneneurotransmitterhypoglycemic agentcardiovascular drugvasodilator agentmuscarinic agonistantiglaucoma druganti-HIV agentanti-inflammatory agentmouse metabolite

Database role annotations describe reported biological or chemical roles; they are not product approvals or recommendations for use.

Mass ↔ amount of substance

Calculated from sourced mass

Amount

Input unit

Equivalent amount

0.00683948 mol

Uses 146.21 g/mol from ChEBI. Assumes the substance described by this record; no purity or concentration correction is applied.

Elemental composition

Theoretical mass fractions

C

Carbon · 7 atoms

57.50%

O

Oxygen · 2 atoms

21.88%

H

Hydrogen · 16 atoms

11.03%

N

Nitrogen · 1 atom

9.58%

Calculated theoretical mass fractions from the reported formula and PubChem periodic-table atomic masses. These are not assay or purity results.

Research & patent references

Selected source associations

Acetylcholine is an autocrine or paracrine hormone synthesized and secreted by airway bronchial epithelial cells. ↗Endocrinology · 2004 May · PMID 14764638

Muscarinic agonists activate Ca2+ store-operated and -independent ionic currents in insulin-secreting HIT-T15 cells and mouse pancreatic beta-cells. ↗The Journal of membrane biology · 2004 Jan 1 · PMID 15014918

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Sources & record history

Checked 27 Sep 2026

Identity, formula, mass, synonyms & ontologyEMBL-EBI ChEBI · CHEBI:15355

Release 255, 9 September 2026. ChEBI three-star (manually annotated) source entry. View original record ↗ · CC BY 4.0

Additional molecular descriptorsNCBI PubChem · CID 187 · retrieved 2026-09-27

PubCAS formats source data, connects references and computes explicitly labelled conversions. CAS cross-references are supplied by ChEBI; they do not constitute CAS verification or endorsement.

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