ContaminantDB: Hexamethonium chloride

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

Record Information

Version

1.0

Creation Date

2016-05-19 04:05:35 UTC

Update Date

2016-11-09 01:14:42 UTC

Accession Number

CHEM012987

Identification

Common Name

Hexamethonium chloride

Class

Small Molecule

Description

Not Available

Contaminant Sources

HPV EPA Chemicals
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Hexamethonium dichloride	ChEMBL
Hexamethonium	ChEMBL, MeSH
Diperchlorate, hexamethonium	MeSH
Hexamethonium diiodide	MeSH
Hexonium	MeSH
Bromide, hexamethonium	MeSH
Chloride, hexamethonium	MeSH
Dibromide dihydrate, hexamethonium	MeSH
Hexamethonium bromide	MeSH
Hexamethonium dichloride dihydrate	MeSH
Hexamethonium dimethylsulfate	MeSH
Monotartrate, hexamethonium	MeSH
Bitartrate, hexamethonium	MeSH
Dihydrate, hexamethonium dibromide	MeSH
Dihydrate, hexamethonium dichloride	MeSH
Dihydroxide, hexamethonium	MeSH
Hexamethonium chloride	MeSH
Hexamethonium monotartrate	MeSH
Hexamethonium dihydroxide	MeSH
Iodide, hexamethonium	MeSH
Depressin	MeSH
Dichloride dihydrate, hexamethonium	MeSH
Dimethylsulfate, hexamethonium	MeSH
Hexamethonium dibromide	MeSH
Hexamethonium dibromide dihydrate	MeSH
Hexamethonium iodide	MeSH
Dibromide, hexamethonium	MeSH
Diiodide, hexamethonium	MeSH
Hexamethonium bitartrate	MeSH
Hexamethonium diperchlorate	MeSH

Chemical Formula

C₁₂H₃₀Cl₂N₂

Average Molecular Mass

273.290 g/mol

Monoisotopic Mass

272.179 g/mol

CAS Registry Number

60-25-3

IUPAC Name

trimethyl[6-(trimethylazaniumyl)hexyl]azanium dichloride

Traditional Name

hexamethonium dichloride

SMILES

[Cl-].[Cl-].C[N+](C)(C)CCCCCC[N+](C)(C)C

InChI Identifier

InChI=1S/C12H30N2.2ClH/c1-13(2,3)11-9-7-8-10-12-14(4,5)6;;/h7-12H2,1-6H3;2*1H/q+2;;/p-2

InChI Key

PYIHTIJNCRKDBV-UHFFFAOYSA-L

Chemical Taxonomy

Description

belongs to the class of organic compounds known as hexamethonium compounds. These are organic compounds containing a N,N,N,N',N',N'-hexamethylhexane-1,6-diaminium moiety.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Quaternary ammonium salts

Direct Parent

Hexamethonium compounds

Alternative Parents

Substituents

Hexamethonium
Tetraalkylammonium salt
Organopnictogen compound
Hydrocarbon derivative
Organic chloride salt
Organic salt
Amine
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	3.5e-05 g/L	ALOGPS
logP	-2.9	ALOGPS
logP	-6.6	ChemAxon
logS	-6.9	ALOGPS
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	88.55 m³·mol⁻¹	ChemAxon
Polarizability	27.43 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-0090000000-22281aa3e06101385151	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-1970000000-d12097917ba36f927141	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0abc-9600000000-78ea3383308ec767b13a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0090000000-1728d6dcc7e5e753e6fd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-0190000000-dff2fa0de0068ff8733a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03fu-1920000000-07ef1ab7690b0fea6d3b	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

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

93550

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Hexamethonium chloride (CHEM012987)

Structure for CHEM012987: Hexamethonium chloride