ContaminantDB: Paraquat methosulfate

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

Record Information

Version

1.0

Creation Date

2016-05-19 01:42:43 UTC

Update Date

2016-11-09 01:09:20 UTC

Accession Number

CHEM004369

Identification

Common Name

Paraquat methosulfate

Class

Small Molecule

Description

Not Available

Contaminant Sources

Clean Air Act Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1,1'-Dimethyl-[4,4'-bipyridine]-1,1'-diium dimethyl sulfuric acid	Generator
1,1'-Dimethyl-[4,4'-bipyridine]-1,1'-diium dimethyl sulphate	Generator
1,1'-Dimethyl-[4,4'-bipyridine]-1,1'-diium dimethyl sulphuric acid	Generator

Chemical Formula

C₁₄H₂₀N₂O₈S₂

Average Molecular Mass

408.440 g/mol

Monoisotopic Mass

408.066 g/mol

CAS Registry Number

2074-50-2

IUPAC Name

1,1'-dimethyl-[4,4'-bipyridine]-1,1'-diium dimethyl sulfate

Traditional Name

1,1'-dimethyl-[4,4'-bipyridine]-1,1'-diium bis(methyl sulfate(1-))

SMILES

COS([O-])(=O)=O.COS([O-])(=O)=O.C[N+]1=CC=C(C=C1)C1=CC=[N+](C)C=C1

InChI Identifier

InChI=1S/C12H14N2.2CH4O4S/c1-13-7-3-11(4-8-13)12-5-9-14(2)10-6-12;2*1-5-6(2,3)4/h3-10H,1-2H3;2*1H3,(H,2,3,4)/q+2;;/p-2

InChI Key

WXJYKXOIFICRPR-UHFFFAOYSA-L

Chemical Taxonomy

Description

belongs to the class of organic compounds known as bipyridines and oligopyridines. These are organic compounds containing two pyridine rings linked to each other.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Bipyridines and oligopyridines

Direct Parent

Bipyridines and oligopyridines

Alternative Parents

Substituents

4,4p-bipyridinium
Bipyridine
N-methylpyridinium
Pyridinium
Sulfuric acid monoester
Sulfate-ester
Sulfuric acid ester
Alkyl sulfate
Organic sulfuric acid or derivatives
Heteroaromatic compound
Azacycle
Organic nitrogen compound
Organic salt
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Aromatic heteromonocyclic 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	0.02 g/L	ALOGPS
logP	-2.4	ALOGPS
logP	-6.7	ChemAxon
logS	-4.3	ALOGPS
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	7.76 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	59.19 m³·mol⁻¹	ChemAxon
Polarizability	22.01 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	splash10-0a4i-0000900000-90d839a11f51473dc574	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0000900000-90d839a11f51473dc574	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-0000900000-90d839a11f51473dc574	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0000900000-b9100b4ccd1e1168fe0f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0000900000-b9100b4ccd1e1168fe0f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-0000900000-b9100b4ccd1e1168fe0f	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

62422

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

Paraquat methosulfate (CHEM004369)

Structure for CHEM004369: Paraquat methosulfate