ContaminantDB: Hexamidine diisethionat

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

Record Information

Version

1.0

Creation Date

2016-06-03 13:38:13 UTC

Update Date

2016-11-09 01:23:24 UTC

Accession Number

CHEM045736

Identification

Common Name

Hexamidine diisethionat

Class

Small Molecule

Description

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Hexamidine diisethionic acid	Generator
Hexamidine isethionate	MeSH
1,6-Di(para-amidinophenoxy)hexane	MeSH
Hexomedine	MeSH
Hexomedin	MeSH
Hexomédine	MeSH
Hexaseptine	MeSH
Hexomedin N	MeSH
Laryngomedin N	MeSH
Ophtamedine	MeSH
Hexamidine	MeSH
Désomédine	MeSH
1,6-Di-(4-amidinophenoxy)hexane	MeSH
Hexamidine dihydrochloride	MeSH
Rhône-poulenc rorer brand name OF hexamidine isetionate	MeSH

Chemical Formula

C₂₄H₃₈N₄O₁₀S₂

Average Molecular Mass

606.710 g/mol

Monoisotopic Mass

606.203 g/mol

CAS Registry Number

659-40-5

IUPAC Name

bis(2-hydroxyethane-1-sulfonic acid); 4-{[6-(4-carbamimidoylphenoxy)hexyl]oxy}benzene-1-carboximidamide

Traditional Name

hexamidine; bis(sodium isethionate)

SMILES

OCCS(O)(=O)=O.OCCS(O)(=O)=O.NC(=N)C1=CC=C(OCCCCCCOC2=CC=C(C=C2)C(N)=N)C=C1

InChI Identifier

InChI=1S/C20H26N4O2.2C2H6O4S/c21-19(22)15-5-9-17(10-6-15)25-13-3-1-2-4-14-26-18-11-7-16(8-12-18)20(23)24;2*3-1-2-7(4,5)6/h5-12H,1-4,13-14H2,(H3,21,22)(H3,23,24);2*3H,1-2H2,(H,4,5,6)

InChI Key

NBVZMBLJRHUOJR-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenol ethers

Sub Class

Not Available

Direct Parent

Phenol ethers

Alternative Parents

Substituents

Phenoxy compound
Phenol ether
Alkyl aryl ether
Monocyclic benzene moiety
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Alkanesulfonic acid
Organosulfonic acid
Sulfonyl
Amidine
Carboxylic acid amidine
Ether
Carboximidamide
Organopnictogen compound
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Alcohol
Organic nitrogen compound
Organic oxygen compound
Primary alcohol
Organic oxide
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Not Available

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	0.014 g/L	ALOGPS
logP	1.77	ALOGPS
logP	2.77	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Basic)	12.13	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	118.2 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	125.13 m³·mol⁻¹	ChemAxon
Polarizability	41.19 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Not Available

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

3080571

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

Hexamidine diisethionat (CHEM045736)

Structure for CHEM045736: Hexamidine diisethionat