ContaminantDB: Chlormequat

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-06-03 11:31:01 UTC

Update Date

2016-11-09 01:23:01 UTC

Accession Number

CHEM043984

Identification

Common Name

Chlormequat

Class

Small Molecule

Description

A quaternary ammonium ion that is choline in which the hydroxy group has been replaced by a chlorine. Its salts (particularly the chloride salt, known as chlormequat chloride) are used as plant growth retardants.

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
(2-Chloroethyl)trimethylammonium	ChEBI
(beta-Chloroethyl)trimethylammonium	ChEBI
2-Chloro-N,N,N-trimethylethan-1-aminium	ChEBI
Trimethyl-(2-chloroethyl)-ammonium	ChEBI
Trimethyl-(beta-chloroethyl)-ammonium	ChEBI
(b-Chloroethyl)trimethylammonium	Generator
(Β-chloroethyl)trimethylammonium	Generator
Trimethyl-(b-chloroethyl)-ammonium	Generator
Trimethyl-(β-chloroethyl)-ammonium	Generator
Chloride, chlormequat	MeSH
Chlorinecolinchloride	MeSH
Cycocel	MeSH
Chloride, chlorocholine	MeSH
Chlorocholine chloride	MeSH
Chlormequat chloride	MeSH
Cyclocel	MetaCyc
Antywylegacz	MetaCyc

Chemical Formula

C₅H₁₃ClN

Average Molecular Mass

122.620 g/mol

Monoisotopic Mass

122.073 g/mol

CAS Registry Number

7003-89-6

IUPAC Name

(2-chloroethyl)trimethylazanium

Traditional Name

(2-chloroethyl)trimethylazanium

SMILES

C[N+](C)(C)CCCl

InChI Identifier

InChI=1S/C5H13ClN/c1-7(2,3)5-4-6/h4-5H2,1-3H3/q+1

InChI Key

JUZXDNPBRPUIOR-UHFFFAOYSA-N

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.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Quaternary ammonium salts

Direct Parent

Tetraalkylammonium salts

Alternative Parents

Substituents

Tetraalkylammonium salt
Organopnictogen compound
Hydrocarbon derivative
Organic salt
Organochloride
Organohalogen compound
Amine
Alkyl halide
Alkyl chloride
Organic cation
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

quaternary ammonium salt (CHEBI:81850 )
Pesticides (C18585 )
a small molecule (CPD-6968 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.031 g/L	ALOGPS
logP	-3	ALOGPS
logP	-3.3	ChemAxon
logS	-3.7	ALOGPS
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	45.24 m³·mol⁻¹	ChemAxon
Polarizability	13.77 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-1900000000-48af70ba50360c80171c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03k9-9600000000-9ca36219bfc087d94db5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-9000000000-f7ab974f0e2cb021a9a1	Spectrum