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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL667
CHEMBL667
Compound Name ACETYLCHOLINE
ChEMBL Synonyms ACETYLCHOLINE | ACETYLCHOLINE CHLORIDE FOR INJECTION | Acetylcholine Chloride | Miochol | Acetylcholine | Miochol-E
Max Phase 4 (Approved)
Trade Names MIOCHOL | Miochol-E
Molecular Formula C7H16NO2

Additional synonyms for CHEMBL667 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(=O)OCC[N+](C)(C)C
Standard InChI InChI=1S/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1
Standard InChI Key OIPILFWXSMYKGL-UHFFFAOYSA-N

Sources

  • British National Formulary
  • Orange Book
  • PubChem BioAssays
  • Scientific Literature
  • TP-search Transporter Database
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL667

Molecule Features

CHEMBL667 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:N Parenteral:N Topical:Y Black Box:N Availability Type:Prescription-only

Mechanism of Action

Mechanism of Action ChEMBL Target References
Muscarinic acetylcholine receptor M3 agonist Muscarinic acetylcholine receptor M3 ISBN PubMed

Clinical Data

ClinicalTrials.gov ACETYLCHOLINE
The Cochrane Collaboration ACETYLCHOLINE

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
146.2 146.1181 -1.2 4 26.3 -


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 0 0 3 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - -3.4 -3.4 0 10 0.37

Structural Alerts

There are 4 structural alerts for CHEMBL667. To view alerts please click here.

Compound Cross References

ATC S - SENSORY ORGANS
S01 - OPHTHALMOLOGICALS
S01E - ANTIGLAUCOMA PREPARATIONS AND MIOTICS
S01EB - Parasympathomimetics
S01EB09 - acetylcholine

ChemSpider ChemSpider:OIPILFWXSMYKGL-UHFFFAOYSA-N
DailyMed acetylcholine chloride
PubChem SID: 124883320 SID: 26756572
Wikipedia Acetylcholine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL667



ACToR 51-84-3
BindingDB 10759
Brenda 45779 119302 647
ChEBI 15355
DrugBank DB03128
DrugCentral 65
eMolecules 1985299
EPA CompTox Dashboard DTXSID8075334
FDA SRS N9YNS0M02X
Guide to Pharmacology 294 8593
Human Metabolome Database HMDB0000895
IBM Patent System 5B702206FC88799C78883851EA845764
KEGG Ligand C01996
LINCS LSM-5888
Mcule MCULE-7765616505
Metabolights MTBLC15355
Nikkaji J4.127K
NMRShiftDB 10017763
PDBe ACH
PharmGKB PA448031
PubChem 187
PubChem: Thomson Pharma 15041454
Recon ach
Rhea 15355
SureChEMBL SCHEMBL3216
ZINC ZINC000003079336

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/OIPILFWXSMYKGL-UHFFFAOYSA-N spacer
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