ContaminantDB: Chlorisondamine chloride

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

Record Information

Version

1.0

Creation Date

2016-05-22 05:40:51 UTC

Update Date

2016-11-09 01:15:53 UTC

Accession Number

CHEM018929

Identification

Common Name

Chlorisondamine chloride

Class

Small Molecule

Description

Not Available

Contaminant Sources

STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Chlorisondamone chloride	ChEMBL
Chlorisondamine	MeSH
Dichloride, chlorisondamine	MeSH
Chlorisondamine dichloride	MeSH
Chlorisondamine chloride	MeSH
Chloride, chlorisondamine	MeSH
Ecolid	MeSH

Chemical Formula

C₁₄H₂₀Cl₆N₂

Average Molecular Mass

429.030 g/mol

Monoisotopic Mass

425.976 g/mol

CAS Registry Number

69-27-2

IUPAC Name

4,5,6,7-tetrachloro-2-methyl-2-[2-(trimethylazaniumyl)ethyl]-2,3-dihydro-1H-isoindol-2-ium dichloride

Traditional Name

chlorisondamine dichloride

SMILES

[Cl-].[Cl-].C[N+](C)(C)CC[N+]1(C)CC2=C(C1)C(Cl)=C(Cl)C(Cl)=C2Cl

InChI Identifier

InChI=1S/C14H20Cl4N2.2ClH/c1-19(2,3)5-6-20(4)7-9-10(8-20)12(16)14(18)13(17)11(9)15;;/h5-8H2,1-4H3;2*1H/q+2;;/p-2

InChI Key

DXXUGBPKQDTBQW-UHFFFAOYSA-L

Chemical Taxonomy

Description

belongs to the class of organic compounds known as isoindoles. These are heteropolycyclic compounds with a structure containing isoindole, a benzo-fused pyrrole.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Isoindoles and derivatives

Sub Class

Isoindoles

Direct Parent

Isoindoles

Alternative Parents

Substituents

Isoindoline
Isoindole
Aralkylamine
Aryl chloride
Aryl halide
Benzenoid
Tetraalkylammonium salt
Quaternary ammonium salt
Azacycle
Organonitrogen compound
Organochloride
Organohalogen compound
Hydrocarbon derivative
Amine
Organopnictogen compound
Organic nitrogen compound
Organic salt
Organic chloride salt
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	5.3e-07 g/L	ALOGPS
logP	-1.8	ALOGPS
logP	-4.2	ChemAxon
logS	-8.9	ALOGPS
pKa (Strongest Acidic)	13.7	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	112.22 m³·mol⁻¹	ChemAxon
Polarizability	36.02 Å³	ChemAxon
Number of Rings	2	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	splash10-004i-0101900000-64a53dfa8b4842e39ba9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00xr-1942200000-e9b4ff18b081b789d293	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-06dl-1291000000-d5c14ac7e0f3831fd215	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0001900000-ec8eeabf976cc1128d25	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-05tr-0109300000-b9d64bc5655bc6739bff	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0ly6-0925000000-27d2a223335d66c38430	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

6243

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

Chlorisondamine chloride (CHEM018929)

Structure for CHEM018929: Chlorisondamine chloride