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Record Information
Version1.0
Creation Date2016-05-19 01:30:31 UTC
Update Date2016-11-09 01:09:15 UTC
Accession NumberCHEM003956
Identification
Common NameCarbachol chloride
ClassSmall Molecule
DescriptionA slowly hydrolyzed cholinergic agonist that acts at both muscarinic and nicotinic receptors. [PubChem]
Contaminant Sources
  • Clean Air Act Chemicals
  • HMDB Contaminants - Urine
  • STOFF IDENT Compounds
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
Synonyms
ValueSource
(2-Carbamoyloxyethyl)trimethylammonium chlorideChEBI
(2-Hydroxyethyl)trimethyl ammonium chloride carbamateChEBI
(2-Hydroxyethyl)trimethylammonium chloride carbamateChEBI
2-((Aminocarbonyl)oxy)-N,N,N-trimethylethanaminium chlorideChEBI
2-((Aminocarbonyl)oxy)-N,N,N-trimethylethanaminum chlorideChEBI
Carbachol chlorideChEBI
CarbacholumChEBI
CarbacolChEBI
Choline carbamate chlorideChEBI
Choline chloride, carbamateChEBI
Choline chlorine carbamateChEBI
KarbacholChEBI
Karbamoylcholin chloridChEBI
(2-Hydroxyethyl)trimethyl ammonium chloride carbamic acidGenerator
(2-Hydroxyethyl)trimethylammonium chloride carbamic acidGenerator
Choline carbamic acid chlorideGenerator
Choline chloride, carbamic acidGenerator
Choline chlorine carbamic acidGenerator
CarbocholineMeSH
MiostatMeSH
Carbachol, isoptoMeSH
CarbacholineMeSH
CarbamannMeSH
CarbamylcholineMeSH
CarbopticMeSH
isopto CarbacholMeSH
CarbamoylcholineMeSH
JestrylMeSH
CarbastatMeSH
DorylMeSH
Chemical FormulaC6H15ClN2O2
Average Molecular Mass182.649 g/mol
Monoisotopic Mass182.082 g/mol
CAS Registry Number51-83-2
IUPAC Name2-(trimethylazaniumyl)ethyl carbamate chloride
Traditional Namelentine chloride
SMILES[Cl-].C[N+](C)(C)CCOC(N)=O
InChI IdentifierInChI=1S/C6H14N2O2.ClH/c1-8(2,3)4-5-10-6(7)9;/h4-5H2,1-3H3,(H-,7,9);1H
InChI KeyAIXAANGOTKPUOY-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of chemical entities known as tetraalkylammonium salts. These are organonitrogen compounds containing a quaternary ammonium substituted with four alkyl chains.
KingdomChemical entities
Super ClassOrganic compounds
ClassOrganic nitrogen compounds
Sub ClassOrganonitrogen compounds
Direct ParentTetraalkylammonium salts
Alternative Parents
Substituents
  • Tetraalkylammonium salt
  • Carboximidic acid derivative
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Hydrochloride
  • Organic salt
  • Organic zwitterion
  • Organooxygen compound
  • Imine
  • Amine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.948 mg/mLALOGPS
logP-3.5ALOGPS
logP-4.6ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)15.23ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area52.32 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity50.02 m3·mol-1ChemAxon
Polarizability16.02 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
SpectraNot Available
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDDB00411
HMDB IDHMDB14555
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkCarbachol
Chemspider ID5626
ChEBI ID3385
PubChem Compound ID5831
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available