Difenzoquat

HCID 39425CAS 43222-48-6
Substructure searchFind similar structures

Basic information

Standard SMILES
Cn1c(-c2ccccc2)cc(-c2ccccc2)[n+]1C
InChIKey
LBGPXIPGGRQBJW-UHFFFAOYSA-N
Molecular formula
C17H17N2+
Average molar mass
249.33 g/mol
Monoisotopic mass
249.13862496

Overview

Difenzoquat is a member of pyrazoles and a ring assembly.

Names & identifiers

Preferred name
Difenzoquat
IUPAC
1,2-dimethyl-3,5-diphenylpyrazol-2-ium
English name
Difenzoquat
Molecular formula
C17H17N2+
Molecular weight
249.34

Names & synonyms

DIFENZOQUAT49866-87-71,2-Dimethyl-3,5-diphenyl-1H-pyrazoliumDTXSID604396554NE792QN5RefChem:133561DTXCID4023965256-505-31,2-dimethyl-3,5-diphenylpyrazol-1-ium1H-Pyrazolium, 1,2-dimethyl-3,5-diphenyl-1,2-dimethyl-3,5-diphenyl-1H-pyrazol-2-iumEINECS 256-505-3
Show more names
Methavenifenzoquadifenzoquat ionMataren-Difenzolium(ACC)1,2-DIMETHYL-3,5-DIPHENYLPYRAZOLIUM1,2-DIMETHYL-3,5-DIPHENYLPYRAZOLIUMION(1,2-dimethyl-3,5-diphenyl)-1h-pyrazoliu
Difenzoquat [ANSI:BSI:ISO]1,2-Dimethyl-3,5-diphenylpyrazolium ionUNII-54NE792QN5LBGPXIPGGRQBJW-UHFFFAOYSA-Nstarbld00095651,2-dimethyl-3,5-diphenyl-pyrazol-1-iumDIFENZOQUAT [MI]DIFENZOQUAT [ISO]

Database identifiers

CAS
43222-48-6、49866-87-7
PubChem CID
39425
DTXSID
DTXSID6043965
ChEMBL
CHEMBL2096924
ChEBI
CHEBI:81910
UNII
54NE792QN5
EC Number
256-505-3
Nikkaji
J10.360H

Properties

Computed structural properties

XLogP
4.3
Topological polar surface area
8.8 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
0
Rotatable bonds
2
Heavy atoms
19

Experimental & physicochemical properties

Pesticides · 4 items

Pesticide -> EPA IRIS

Herbicides

Active substance -> EU Pesticides database: Not approved

Pesticide (Difenzoquat) -> USDA PDB

Collision Cross Section160.0 Ų [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: APCI+; Dataset: TOXCAST; Source Identifier: DTXSID6024048]

Physicochemical properties

solubility
DMSO (Slightly), Methanol (Slightly, Heated)
form
Solid
color
Off-White to Light Beige
CAS DataBase Reference
49866 · 49866-87-7(CAS DataBase Reference)
FDA UNII
54 NE792QN5 · 54NE792QN5
EPA Substance Registry System
Difenzoquat (49866-87-7)

Safety & regulation

Hazard information

Regulatory Information2002/2076

Toxicology

EPA IRIS Information · 2 items

Difenzoquat

8 x 10 ^-2 mg/kg-day

RAIS Toxicity Values · 2 items

0.083

OPP

Hazard Quotient Level 0.1 or Cancer Risk Level 1E-06 · 6 items

5.20e+03

6.80e+04

1.70e+03

5.00e+00

2.60e+02

8.30e-02

Hazard Quotient Level 3 or Cancer Risk Level 1E-04 · 6 items

1.60e+04

2.00e+05

5.00e+03

5.00e+00

8.30e-02

Volatile

Safety data

ridadr
2588
hazard_class
6.1(b)
packing_group
III

Chemistry & industry

Applications · 2 items

DescriptionDifenzoquat is a post-emergence herbicide. Little data is available regarding its environmental fate. It has a low avian toxicity but appears to be more toxic to aquatic species. it is moderately toxic to mammals if ingested and is thought to be an eye irritant.

UsesDifenzoquat bis-Trideuteromethyl Methyl-D3 Perchlorate Salt is the deuterized labeled form of Difenzoquat (D445418), which is a cationic herbicide.

Upstream & downstream products

Downstream products

Suppliers22 total

阿诺西（上海）生物技术有限公司400-1107768 15058188853 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
北京海岸鸿蒙标准物质技术有限责任公司13240431552 · [email protected]
宝鸡缔都医药化工有限公司029-81145305 17791533577 · [email protected]

Additional notes

DefinitionChEBI: Difenzoquat is a ring assembly and a member of pyrazoles.

Related reactions

2 records
New reaction record

Linked notes

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