Difenzoquat
PubChem CID
39425
Structure
Molecular Formula
Synonyms
- DIFENZOQUAT
- 49866-87-7
- 1,2-dimethyl-3,5-diphenylpyrazol-1-ium
- 1,2-Dimethyl-3,5-diphenyl-1H-pyrazolium
- EINECS 256-505-3
Molecular Weight
249.33 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2005-03-27
- Modify:2025-01-18
Description
Difenzoquat is a ring assembly and a member of pyrazoles.
Chemical Structure Depiction
1,2-dimethyl-3,5-diphenylpyrazol-1-ium
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
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
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
LBGPXIPGGRQBJW-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
CN1C(=CC(=[N+]1C)C2=CC=CC=C2)C3=CC=CC=C3
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C17H17N2+
Computed by PubChem 2.2 (PubChem release 2021.10.14)
43222-48-6
- 1,2-dimethyl-3,5-diphenylpyrazolium methyl sulfate
- difenzoquat
- difenzoquat bromide
- difenzoquat chloride
- difenzoquat hydroxide
- difenzoquat iodide
- difenzoquat nitrate
- difenzoquat perchlorate
- difenzoquat phosphate (1:1)
- difenzoquat phosphate (2:1)
- difenzoquat sulfate (1:1)
- difenzoquat sulfate (2:1)
- difenzoquat triiodide
- DIFENZOQUAT
- 49866-87-7
- 1,2-dimethyl-3,5-diphenylpyrazol-1-ium
- 1,2-Dimethyl-3,5-diphenyl-1H-pyrazolium
- EINECS 256-505-3
- Difenzoquat [ANSI:BSI:ISO]
- 1H-Pyrazolium, 1,2-dimethyl-3,5-diphenyl-
- UNII-54NE792QN5
- 1,2-Dimethyl-3,5-diphenylpyrazolium ion
- 54NE792QN5
- DIFENZOQUAT [MI]
- DIFENZOQUAT [ISO]
- DTXSID6043965
- CHEBI:81910
- 1H-Pyrazolium, (1,2-dimethyl-3,5-diphenyl)-
- 1,2-dimethyl-3,5-diphenylpyrazolium
- 1,2-dimethyl-3,5-diphenyl-1H-pyrazol-2-ium
- Difenzoquat (ANSI:BSI:ISO)
- starbld0009565
- SCHEMBL56176
- CHEMBL2096924
- DTXCID4023965
- LBGPXIPGGRQBJW-UHFFFAOYSA-N
- AKOS015903526
- AKOS015960946
- NCGC00168302-02
- NCGC00168302-03
- CS-0452977
- NS00008298
- C18717
- 1H-Pyrazolium, 1,2-dimethyl-3,5-diphenyl-(9CI)
- Q27155656
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
249.33 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
4.3
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
249.139173551 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
249.139173551 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
8.8 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
19
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
1
Reference
Computed by PubChem
Property Name
Complexity
Property Value
251
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)
Herbicides
Active substance -> EU Pesticides database: Not approved
Pesticide (Difenzoquat) -> USDA PDB
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Same Connectivity Count
Same Parent, Connectivity Count
Same Parent, Exact Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
PubMed Count
Pesticide active substances -> Herbicides
Active Substance
difenzoquat
Status
Not approved [Reg. (EC) No 1107/2009]
Legislation
2002/2076
EPA CPDat Chemical and Product Categories
The Chemical and Products Database, a resource for exposure-relevant data on chemicals in consumer products, Scientific Data, volume 5, Article number: 180125 (2018), DOI:10.1038/sdata.2018.125
Status Regulation (EC)
2002/2076
Substance
Toxicity Summary
EPA IRIS Summary PDF (Update: Aug-22-1988 )
Reference Dose (RfD), chronic
8 x 10 ^-2 mg/kg-day
Oral Chronic Reference Dose (RfDoc) (mg/kg-day)
0.083
Oral Chronic Reference Dose Reference
OPP
Resident Soil (mg/kg)
5.20e+03
Industrial Soil (mg/kg)
6.80e+04
Tapwater (ug/L)
1.70e+03
MCL (ug/L)
5.00e+00
Risk-based SSL (mg/kg)
2.60e+02
Chronic Oral Reference Dose (mg/kg-day)
8.30e-02
Volatile
Volatile
Mutagen
Mutagen
Fraction of Contaminant Absorbed in Gastrointestinal Tract
1
Fraction of Contaminant Absorbed Dermally from Soil
0.1
Resident Soil (mg/kg)
1.60e+04
Industrial Soil (mg/kg)
2.00e+05
Tapwater (ug/L)
5.00e+03
MCL (ug/L)
5.00e+00
Chronic Oral Reference Dose (mg/kg-day)
8.30e-02
Volatile
Volatile
Mutagen
Mutagen
Fraction of Contaminant Absorbed in Gastrointestinal Tract
1
Fraction of Contaminant Absorbed Dermally from Soil
0.1
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=WBXQCIGLGPHCMT-UHFFFAOYSA-N
- CAS Common ChemistryLICENSEThe data from CAS Common Chemistry is provided under a CC-BY-NC 4.0 license, unless otherwise stated.https://creativecommons.org/licenses/by-nc/4.0/
- ChemIDplusDifenzoquat [ANSI:BSI:ISO]https://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0049866877ChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- EPA DSSToxCompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- EPA Integrated Risk Information System (IRIS)
- European Chemicals Agency (ECHA)LICENSEUse of the information, documents and data from the ECHA website is subject to the terms and conditions of this Legal Notice, and subject to other binding limitations provided for under applicable law, the information, documents and data made available on the ECHA website may be reproduced, distributed and/or used, totally or in part, for non-commercial purposes provided that ECHA is acknowledged as the source: "Source: European Chemicals Agency, http://echa.europa.eu/". Such acknowledgement must be included in each copy of the material. ECHA permits and encourages organisations and individuals to create links to the ECHA website under the following cumulative conditions: Links can only be made to webpages that provide a link to the Legal Notice page.https://echa.europa.eu/web/guest/legal-notice1,2-dimethyl-3,5-diphenyl-1H-pyrazoliumhttps://echa.europa.eu/substance-information/-/substanceinfo/100.051.352
- FDA Global Substance Registration System (GSRS)LICENSEUnless otherwise noted, the contents of the FDA website (www.fda.gov), both text and graphics, are not copyrighted. They are in the public domain and may be republished, reprinted and otherwise used freely by anyone without the need to obtain permission from FDA. Credit to the U.S. Food and Drug Administration as the source is appreciated but not required.https://www.fda.gov/about-fda/about-website/website-policies#linking
- Risk Assessment Information System (RAIS)LICENSEThis work has been sponsored by the U.S. Department of Energy (DOE), Office of Environmental Management, Oak Ridge Operations (ORO) Office through a joint collaboration between United Cleanup Oak Ridge LLC (UCOR), Oak Ridge National Laboratory (ORNL), and The University of Tennessee, Ecology and Evolutionary Biology, The Institute for Environmental Modeling (TIEM). All rights reserved.https://rais.ornl.gov/
- ChEBI
- ChEMBLLICENSEAccess to the web interface of ChEMBL is made under the EBI's Terms of Use (http://www.ebi.ac.uk/Information/termsofuse.html). The ChEMBL data is made available on a Creative Commons Attribution-Share Alike 3.0 Unported License (http://creativecommons.org/licenses/by-sa/3.0/).http://www.ebi.ac.uk/Information/termsofuse.html
- Comparative Toxicogenomics Database (CTD)LICENSEIt is to be used only for research and educational purposes. Any reproduction or use for commercial purpose is prohibited without the prior express written permission of NC State University.http://ctdbase.org/about/legal.jsp
- EPA Chemical and Products Database (CPDat)EPA CPDat Classificationhttps://www.epa.gov/chemical-research/chemical-and-products-database-cpdat
- EPA Regional Screening Levels for Chemical Contaminants at Superfund Sites
- EU Pesticides Database
- USDA Pesticide Data ProgramDifenzoquathttps://www.ams.usda.gov/datasets/pdp
- Japan Chemical Substance Dictionary (Nikkaji)
- KEGGLICENSEAcademic users may freely use the KEGG website. Non-academic use of KEGG generally requires a commercial licensehttps://www.kegg.jp/kegg/legal.html
- Thieme ChemistryLICENSEThe Thieme Chemistry contribution within PubChem is provided under a CC-BY-NC-ND 4.0 license, unless otherwise stated.https://creativecommons.org/licenses/by-nc-nd/4.0/
- Wikidatadifenzoquathttps://www.wikidata.org/wiki/Q27155656
- PubChem
- Medical Subject Headings (MeSH)LICENSEWorks produced by the U.S. government are not subject to copyright protection in the United States. Any such works found on National Library of Medicine (NLM) Web sites may be freely used or reproduced without permission in the U.S.https://www.nlm.nih.gov/copyright.htmldifenzoquathttps://www.ncbi.nlm.nih.gov/mesh/67031394
- NORMAN Suspect List ExchangeLICENSEData: CC-BY 4.0; Code (hosted by ECI, LCSB): Artistic-2.0https://creativecommons.org/licenses/by/4.0/NORMAN Suspect List Exchange Classificationhttps://www.norman-network.com/nds/SLE/
- EPA Substance Registry ServicesEPA SRS List Classificationhttps://sor.epa.gov/sor_internet/registry/substreg/LandingPage.do
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 403652721https://pubchem.ncbi.nlm.nih.gov/substance/403652721
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