ContaminantDB: Difenzoquat

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

Record Information

Version

1.0

Creation Date

2016-06-03 11:24:27 UTC

Update Date

2016-11-09 01:23:00 UTC

Accession Number

CHEM043891

Identification

Common Name

Difenzoquat

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
Difenzoquat triiodide	MeSH
Difenzoquat perchlorate	MeSH
Difenzoquat sulfate (2:1)	MeSH
Difenzoquat nitrate	MeSH
Difenzoquat sulfate (1:1)	MeSH
Difenzoquat bromide	MeSH
Difenzoquat phosphate (1:1)	MeSH
Difenzoquat hydroxide	MeSH
Difenzoquat iodide	MeSH
1,2-Dimethyl-3,5-diphenylpyrazolium methyl sulfate	MeSH
Difenzoquat chloride	MeSH
Difenzoquat phosphate (2:1)	MeSH

Chemical Formula

C₁₇H₁₇N₂

Average Molecular Mass

249.336 g/mol

Monoisotopic Mass

249.139 g/mol

CAS Registry Number

49866-87-7

IUPAC Name

1,2-dimethyl-3,5-diphenyl-1H-pyrazol-2-ium

Traditional Name

difenzoquat

SMILES

CN1C(=CC(C2=CC=CC=C2)=[N+]1C)C1=CC=CC=C1

InChI Identifier

InChI=1S/C17H17N2/c1-18-16(14-9-5-3-6-10-14)13-17(19(18)2)15-11-7-4-8-12-15/h3-13H,1-2H3/q+1

InChI Key

LBGPXIPGGRQBJW-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as phenylpyrazoles. Phenylpyrazoles are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Pyrazoles

Direct Parent

Phenylpyrazoles

Alternative Parents

Substituents

Phenylpyrazole
Benzenoid
Monocyclic benzene moiety
Heteroaromatic compound
Azacycle
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Organic cation
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

pyrazoles (CHEBI:81910 )
ring assembly (CHEBI:81910 )
Pyrazole herbicides (C18717 )

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	0.0042 g/L	ALOGPS
logP	0.18	ALOGPS
logP	0.26	ChemAxon
logS	-4.8	ALOGPS
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	8.81 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	100.53 m³·mol⁻¹	ChemAxon
Polarizability	29.47 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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	splash10-0002-0090000000-6a1f3c97989ab50ed66c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0290000000-24352d72b6d80fecc977	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-2900000000-fc5947df576f47c97e04	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

39425

Kegg Compound ID

C18717

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Difenzoquat (CHEM043891)

Structure for CHEM043891: Difenzoquat