ContaminantDB: Chlormequat chloride

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

Record Information

Version

1.0

Creation Date

2016-05-19 01:41:14 UTC

Update Date

2016-11-09 01:09:19 UTC

Accession Number

CHEM004325

Identification

Common Name

Chlormequat chloride

Class

Small Molecule

Description

An organic chloride salt comprising equal numbers of chlormequat and chloride ions. A gibberellin biosynthesis inhibitor, it is used as a plant growth retardant to produce plants with sturdier, thicker stalks, facilitating the havesting of ornamental flowers and cereal crops.

Contaminant Sources

Clean Air Act Chemicals
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2-Chloroethyl)trimethylammonium chloride	ChEBI
(beta-Chloroethyl)trimethylammonium chloride	ChEBI
2-Chloro-N,N,N-trimethylethan-1-aminium chloride	ChEBI
2-Chloro-N,N,N-trimethylethanaminium chloride (1:1)	ChEBI
2-Chloroethyl trimethyl ammonium chloride	ChEBI
2-Chloroethyltrimethylammonium chloride	ChEBI
(b-Chloroethyl)trimethylammonium chloride	Generator
(Β-chloroethyl)trimethylammonium chloride	Generator
Chloride, chlormequat	MeSH
Chloride, chlorocholine	MeSH
Chlorinecolinchloride	MeSH
Chlormequat	MeSH
Chlormequat chloride	MeSH
Chlorocholine chloride	MeSH
Cycocel	MeSH

Chemical Formula

C₅H₁₃Cl₂N

Average Molecular Mass

158.070 g/mol

Monoisotopic Mass

157.043 g/mol

CAS Registry Number

999-81-5

IUPAC Name

(2-chloroethyl)trimethylazanium chloride

Traditional Name

(2-chloroethyl)trimethylazanium chloride

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 Key

UHZZMRAGKVHANO-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.

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 chloride salt
Organic salt
Organochloride
Organohalogen compound
Amine
Alkyl halide
Alkyl chloride
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

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	0.046 g/L	ALOGPS
logP	-2.9	ALOGPS
logP	-3.3	ChemAxon
logS	-3.5	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 GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0900000000-f730f137b211bdb16d7b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-2900000000-d25df7e6b7247abab090	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0abc-9600000000-6f376083b03dcc73dd6a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-1900000000-f4c0f54b75900294201c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-006t-9800000000-ae4247181de0304fed1e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-9200000000-7f85cb12e23eb515c631	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Chlormequat

Chemspider ID

Not Available

ChEBI ID

137392

PubChem Compound ID

13836

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. https://www.ncbi.nlm.nih.gov/pubmed/?term=26318380

2. https://www.ncbi.nlm.nih.gov/pubmed/?term=27165806

3. https://www.ncbi.nlm.nih.gov/pubmed/?term=27653211

4. https://www.ncbi.nlm.nih.gov/pubmed/?term=28214531

Chlormequat chloride (CHEM004325)

Structure for CHEM004325: Chlormequat chloride