ContaminantDB: 2,3,5,6-tetrachloro-4-(methylsulphonyl)pyridine

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

Record Information

Version

1.0

Creation Date

2016-06-03 10:57:10 UTC

Update Date

2016-11-09 01:22:55 UTC

Accession Number

CHEM043472

Identification

Common Name

2,3,5,6-tetrachloro-4-(methylsulphonyl)pyridine

Class

Small Molecule

Description

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Value	Source
TCMSP CPD	MeSH
2,3,5,6-Tetrachloro-4-(methylsulfonyl)pyridine	MeSH
2,3,5,6-Tetrachloro-4-methanesulphonylpyridine	Generator

Chemical Formula

C₆H₃Cl₄NO₂S

Average Molecular Mass

294.960 g/mol

Monoisotopic Mass

292.864 g/mol

CAS Registry Number

13108-52-6

IUPAC Name

2,3,5,6-tetrachloro-4-methanesulfonylpyridine

Traditional Name

davicil

SMILES

CS(=O)(=O)C1=C(Cl)C(Cl)=NC(Cl)=C1Cl

InChI Identifier

InChI=1S/C6H3Cl4NO2S/c1-14(12,13)4-2(7)5(9)11-6(10)3(4)8/h1H3

InChI Key

NMCCNOZOBBWFMN-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as polyhalopyridines. These are organic compounds containing a pyridine ring substituted at two or more positions by a halogen atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Halopyridines

Direct Parent

Polyhalopyridines

Alternative Parents

Substituents

Polyhalopyridine
2-halopyridine
Aryl chloride
Aryl halide
Sulfone
Sulfonyl
Heteroaromatic compound
Azacycle
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organosulfur compound
Organonitrogen compound
Organochloride
Organohalogen compound
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	0.081 g/L	ALOGPS
logP	3.26	ALOGPS
logP	2.45	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	19.47	ChemAxon
pKa (Strongest Basic)	-8.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	47.03 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	59.25 m³·mol⁻¹	ChemAxon
Polarizability	23.11 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0090000000-bd4bec5847da3cee4e49	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-0090000000-fe98a86402dd6c1316cb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05rr-0290000000-c848747cbef944950b60	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0090000000-8894ade4199cb4a5d662	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-2090000000-6a15551ff4c167b855d7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0200-6090000000-75a14380068b5c1f99d2	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

61579

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

2,3,5,6-tetrachloro-4-(methylsulphonyl)pyridine (CHEM043472)

Structure for CHEM043472: 2,3,5,6-tetrachloro-4-(methylsulphonyl)pyridine