Showing Compound Card for Chlormequat chloride (CDB006219)

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Record Information
Version1.0
Created at2020-07-28 20:16:31 UTC
Updated at2020-11-18 16:40:15 UTC
CannabisDB IDCDB006219
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NameChlormequat chloride
Descriptionchlormequat chloride belongs to the class of organic compounds known as tetraalkylammonium salts. These are organonitrogen compounds containing a quaternary ammonium substituted with four alkyl chains. An organic chloride salt comprising equal numbers of chlormequat and chloride ions. chlormequat chloride is possibly neutral.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(2-Chloroethyl)trimethylammonium chlorideChEBI
(beta-Chloroethyl)trimethylammonium chlorideChEBI
2-Chloro-N,N,N-trimethylethan-1-aminium chlorideChEBI
2-Chloro-N,N,N-trimethylethanaminium chloride (1:1)ChEBI
2-Chloroethyl trimethyl ammonium chlorideChEBI
2-Chloroethyltrimethylammonium chlorideChEBI
(b-Chloroethyl)trimethylammonium chlorideGenerator
(Β-chloroethyl)trimethylammonium chlorideGenerator
Chloride, chlormequatMeSH
Chloride, chlorocholineMeSH
ChlorinecolinchlorideMeSH
ChlormequatMeSH
Chlormequat chlorideMeSH
Chlorocholine chlorideMeSH
CycocelMeSH
Chemical FormulaC5H13Cl2N
Average Molecular Weight158.07
Monoisotopic Molecular Weight157.0425048
IUPAC Name(2-chloroethyl)trimethylazanium chloride
Traditional Name(2-chloroethyl)trimethylazanium chloride
CAS Registry NumberNot Available
SMILES
[Cl-].C[N+](C)(C)CCCl
InChI Identifier
InChI=1S/C5H13ClN.ClH/c1-7(2,3)5-4-6;/h4-5H2,1-3H3;1H/q+1;/p-1
InChI KeyUHZZMRAGKVHANO-UHFFFAOYSA-M
Chemical Taxonomy
Description Belongs to the class of organic compounds known as tetraalkylammonium salts. These are organonitrogen compounds containing a quaternary ammonium substituted with four alkyl chains.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassQuaternary ammonium salts
Direct ParentTetraalkylammonium salts
Alternative Parents
Substituents
  • Tetraalkylammonium salt
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organic chloride salt
  • Organic salt
  • Organochloride
  • Organohalogen compound
  • Amine
  • Alkyl halide
  • Alkyl chloride
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Not Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
logPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-2.9ALOGPS
logP-3.3ChemAxon
logS-3.5ALOGPS
Physiological Charge1ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity45.24 m³·mol⁻¹ChemAxon
Polarizability13.77 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSChlormequat chloride, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0900000000-f730f137b211bdb16d7b2019-02-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-2900000000-d25df7e6b7247abab0902019-02-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0abc-9600000000-6f376083b03dcc73dd6a2019-02-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-1900000000-f4c0f54b75900294201c2019-02-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-006t-9800000000-ae4247181de0304fed1e2019-02-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-9200000000-7f85cb12e23eb515c6312019-02-23View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkChlormequat
METLIN IDNot Available
PubChem Compound13836
PDB IDNot Available
ChEBI ID137392
References
General References
  1. Taylor A, Birkett JW: Pesticides in cannabis: A review of analytical and toxicological considerations. Drug Test Anal. 2020 Feb;12(2):180-190. doi: 10.1002/dta.2747. Epub 2020 Jan 19. [PubMed:31834671 ]
  2. Cuypers E, Vanhove W, Gotink J, Bonneure A, Van Damme P, Tytgat J: The use of pesticides in Belgian illicit indoor cannabis plantations. Forensic Sci Int. 2017 Aug;277:59-65. doi: 10.1016/j.forsciint.2017.05.016. Epub 2017 May 25. [PubMed:28609661 ]