Tmic
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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
DescriptionCarbachol is only found in individuals that have used or taken this drug. It is a slowly hydrolyzed cholinergic agonist that acts at both muscarinic and nicotinic receptors. Carbachol is a parasympathomimetic that stimulates both muscarinic and nicotinic receptors. In topical ocular and intraocular administration its principal effects are miosis and increased aqueous humour outflow.
Contaminant Sources
  • Clean Air Act Chemicals
  • HMDB Contaminants - Urine
  • STOFF IDENT Compounds
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
Synonyms
ValueSource
MiostatHMDB
CarbastatHMDB
Carbachol, isoptoMeSH
CarbacholineMeSH
CarbocholineMeSH
CarbopticMeSH
CarbamoylcholineMeSH
DorylMeSH
JestrylMeSH
CarbamannMeSH
Isopto carbacholMeSH
CarbacholChEMBL, MeSH
CarbamylcholineMeSH
Chemical FormulaC6H15ClN2O2
Average Molecular Mass182.649 g/mol
Monoisotopic Mass182.082 g/mol
CAS Registry Number51-83-2
IUPAC Name2-(trimethylazaniumyl)ethyl carbamate
Traditional Namelentine
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
Description belongs to the class of organic compounds known as carbamate esters. Carbamate esters are compounds containing an ester of carbamic acid with the general structure R2NC(=O)OR' (R' not H). They are esters of carbamic acids.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentCarbamate esters
Alternative Parents
Substituents
  • Quaternary ammonium salt
  • Carbamic acid ester
  • Tetraalkylammonium salt
  • Carbonic acid derivative
  • Amine
  • Carbonyl group
  • Organic oxide
  • Hydrocarbon derivative
  • Organic salt
  • Organopnictogen compound
  • Organic oxygen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Organic cation
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
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 Solubility0.71 g/LALOGPS
logP-3ALOGPS
logP-4.6ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)15.23ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area52.32 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity50.02 m³·mol⁻¹ChemAxon
Polarizability16.08 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-3900000000-152e1eeb42e760a5302fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01p5-9400000000-c6a000b4a0f0d81fef83View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01ox-9000000000-193d125ef600d3c64093View in MoNA
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 IDNot Available
HMDB IDHMDB0014555
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 IDNot Available
ChEBI IDNot Available
PubChem Compound ID2551
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available