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Diquat dibromide

PubChem CID
6794
Structure
Diquat dibromide_small.png
Diquat dibromide_3D_Structure.png
Molecular Formula
Synonyms
  • DIQUAT DIBROMIDE
  • 85-00-7
  • 9,10-Dihydro-8a,10a-diazoniaphenanthrene dibromide
  • Aquacide
  • Reglon
Molecular Weight
344.04 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Parent Compound
Dates
  • Create:
    2005-08-08
  • Modify:
    2025-01-11
Description
Diquat dibromide is a non-selective contact herbicide, algicide, desiccant, and defoliant that produces desiccation and defoliation most often available as the dibromide, diquat dibromide.
A contact herbicide used also to produce desiccation and defoliation. (From Merck Index, 11th ed)
See also: Diquat (annotation moved to).

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Diquat dibromide.png

1.2 3D Conformer

3D Conformer of Parent

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

7,10-diazoniatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaene;dibromide
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)

2.1.2 InChI

InChI=1S/C12H12N2.2BrH/c1-3-7-13-9-10-14-8-4-2-6-12(14)11(13)5-1;;/h1-8H,9-10H2;2*1H/q+2;;/p-2
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.3 InChIKey

ODPOAESBSUKMHD-UHFFFAOYSA-L
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.4 SMILES

C1C[N+]2=CC=CC=C2C3=CC=CC=[N+]31.[Br-].[Br-]
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C12H12Br2N2
Computed by PubChem 2.2 (PubChem release 2024.11.20)

2.3 Other Identifiers

2.3.1 CAS

85-00-7
34417-68-0

2.3.2 UNII

2.3.3 UN Number

2.3.4 ChEMBL ID

2.3.5 DSSTox Substance ID

2.3.6 Wikidata

2.4 Synonyms

2.4.1 MeSH Entry Terms

  • Dibromide, Diquat
  • Diquat
  • Diquat Dibromide

2.4.2 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
344.04 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
343.93467 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
341.93672 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
7.8 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
16
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
182
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
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
3
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)

3.2 Experimental Properties

3.2.1 Physical Description

Dibromide salt: Yellow crystals. [herbicide] [Note: Commercial product may be found in a liquid concentrate or a solution.]

3.2.2 Boiling Point

Decomposes

3.2.3 Melting Point

635 °F

3.2.4 Solubility

70%

3.2.5 Density

1.22-1.27

3.2.6 Vapor Pressure

<0.00001 mmHg

4 Spectral Information

4.1 Mass Spectrometry

4.1.1 GC-MS

1 of 2
Source of Spectrum
IC-981-0-0
Copyright
Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Thumbnail
Thumbnail
2 of 2
Source of Spectrum
PG-1982-1800-0
Copyright
Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Thumbnail
Thumbnail

4.2 IR Spectra

4.2.1 FTIR Spectra

1 of 2
Technique
KBr WAFER
Source of Sample
U.S. Epa Repository, Research Triangle Park, North Carolina
Copyright
Copyright © 1980, 1981-2024 John Wiley & Sons, Inc. All Rights Reserved.
Thumbnail
Thumbnail
2 of 2
Technique
KBr WAFER
Source of Sample
CHEVRON CHEMICAL COMPANY
Copyright
Copyright © 1980, 1981-2024 John Wiley & Sons, Inc. All Rights Reserved.
Thumbnail
Thumbnail

6 Chemical Vendors

7 Agrochemical Information

7.1 Agrochemical Category

Herbicide

8 Pharmacology and Biochemistry

8.1 MeSH Pharmacological Classification

Defoliants, Chemical
Herbicides that remove leaves from trees and growing plants. They may be either organic or inorganic. Several of the more persistent types have been used in military operations and many are toxic. (From Hawley's Condensed Chemical Dictionary, 11th ed) (See all compounds classified as Defoliants, Chemical.)
Herbicides
Pesticides used to destroy unwanted vegetation, especially various types of weeds, grasses (POACEAE), and woody plants. Some plants develop HERBICIDE RESISTANCE. (See all compounds classified as Herbicides.)

9 Use and Manufacturing

9.1 Uses

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

9.1.1 Use Classification

HERBICIDES

10 Safety and Hazards

10.1 Safety and Hazard Properties

10.1.1 Flammable Limits

Flammability
Combustible Solid, but does not readily ignite and burns with difficulty.

10.2 First Aid Measures

10.2.1 First Aid

(See general first aid procedures)

Eye: Irrigate immediately - If this chemical contacts the eyes, immediately wash (irrigate) the eyes with large amounts of water, occasionally lifting the lower and upper lids. Get medical attention immediately.

Skin: Water flush immediately - If this chemical contacts the skin, immediately flush the contaminated skin with water. If this chemical penetrates the clothing, immediately remove the clothing and flush the skin with water. Get medical attention promptly.

Breathing: Respiratory support

Swallow: Medical attention immediately - If this chemical has been swallowed, get medical attention immediately.

10.3 Exposure Control and Personal Protection

10.3.2 Permissible Exposure Limit (PEL)

10.3.3 Immediately Dangerous to Life or Health (IDLH)

N.D.

See: IDLH INDEX

10.3.4 Personal Protective Equipment (PPE)

(See personal protection and sanitation codes)

Skin: Prevent skin contact - Wear appropriate personal protective clothing to prevent skin contact.

Eyes: Prevent eye contact - Wear appropriate eye protection to prevent eye contact.

Wash skin: When contaminated

Remove: When wet or contaminated

Change: Daily - Workers whose clothing may have become contaminated should change into uncontaminated clothing before leaving the work premises.

Provide: Quick drench - Facilities for quickly drenching the body should be provided within the immediate work area for emergency use where there is a possibility of exposure. [Note: It is intended that these facilities provide a sufficient quantity or flow of water to quickly remove the substance from any body areas likely to be exposed. The actual determination of what constitutes an adequate quick drench facility depends on the specific circumstances. In certain instances, a deluge shower should be readily available, whereas in others, the availability of water from a sink or hose could be considered adequate.]

10.3.5 Respirator Recommendations

10.4 Transport Information

10.4.1 DOT ID and Guide

10.5 Regulatory Information

California Safe Cosmetics Program (CSCP) Reportable Ingredient

Hazard Traits - Developmental Toxicity; Ocular Toxicity

Authoritative List - CA MCLs; CWA 303(d)

Report - if used as a fragrance or flavor ingredient

11 Toxicity

11.1 Toxicological Information

11.1.1 RAIS Toxicity Values

Oral Acute Reference Dose (RfDoa)(mg/kg-day)
0.75
Oral Acute Reference Dose Reference
OPP
Oral Chronic Reference Dose (RfDoc) (mg/kg-day)
0.005
Oral Chronic Reference Dose Reference
OPP

11.1.2 Carcinogen Classification

Carcinogen Classification
No indication of carcinogenicity to humans (not listed by IARC).

11.1.3 Exposure Routes

inhalation, skin absorption, ingestion, skin and/or eye contact

11.1.4 Symptoms

irritation eyes, skin, mucous membrane, respiratory system; rhinorrhea (discharge of thin nasal mucus), epistaxis (nosebleed); skin burns; nausea, vomiting, diarrhea, malaise (vague feeling of discomfort); kidney, liver injury; cough, chest pain, dyspnea (breathing difficulty), pulmonary edema; tremor, convulsions; delayed healing of wounds

11.1.5 Target Organs

Eyes, skin, respiratory system, kidneys, liver, central nervous system

11.1.7 Acute Effects

11.1.8 Treatment

EYES: irrigate opened eyes for several minutes under running water. INGESTION: do not induce vomiting. Rinse mouth with water (never give anything by mouth to an unconscious person). Seek immediate medical advice. SKIN: should be treated immediately by rinsing the affected parts in cold running water for at least 15 minutes, followed by thorough washing with soap and water. If necessary, the person should shower and change contaminated clothing and shoes, and then must seek medical attention. INHALATION: supply fresh air. If required provide artificial respiration.

11.2 Ecological Information

11.2.1 EPA Ecotoxicity

Pesticide Ecotoxicity Data from EPA

12 Literature

12.1 Consolidated References

12.2 NLM Curated PubMed Citations

12.3 Springer Nature References

12.4 Chemical Co-Occurrences in Literature

12.5 Chemical-Gene Co-Occurrences in Literature

12.6 Chemical-Disease Co-Occurrences in Literature

13 Patents

13.1 Depositor-Supplied Patent Identifiers

13.2 WIPO PATENTSCOPE

13.3 Chemical Co-Occurrences in Patents

13.4 Chemical-Disease Co-Occurrences in Patents

13.5 Chemical-Gene Co-Occurrences in Patents

14 Interactions and Pathways

14.1 Chemical-Target Interactions

15 Biological Test Results

15.1 BioAssay Results

16 Classification

16.1 MeSH Tree

16.2 ChemIDplus

16.3 CAMEO Chemicals

16.4 UN GHS Classification

16.5 EPA CPDat Classification

16.6 NORMAN Suspect List Exchange Classification

16.7 EPA DSSTox Classification

16.8 Consumer Product Information Database Classification

16.9 EPA Substance Registry Services Tree

16.10 MolGenie Organic Chemistry Ontology

17 Information Sources

  1. California Safe Cosmetics Program (CSCP) Product Database
  2. ChEMBL
    LICENSE
    Access 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
  3. ChemIDplus
    Dipyrido(1,2-a:2',1'-c)pyrazinediium, 6,7-dihydro-, labeled with carbon-14, dibromide
    https://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0034417680
    ChemIDplus Chemical Information Classification
    https://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
  4. EPA DSSTox
    CompTox Chemicals Dashboard Chemical Lists
    https://comptox.epa.gov/dashboard/chemical-lists/
  5. FDA Global Substance Registration System (GSRS)
    LICENSE
    Unless 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
  6. Risk Assessment Information System (RAIS)
    LICENSE
    This 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/
  7. EPA Chemical and Products Database (CPDat)
  8. EPA Pesticide Ecotoxicity Database
  9. SpectraBase
    6,7-DIHYDRODIPYRIDO[1,2-a:2',1'-c]PYRAZINEDIIUM DIBROMIDE
    https://spectrabase.com/spectrum/58TntpYqNWy
  10. Springer Nature
  11. The National Institute for Occupational Safety and Health (NIOSH)
    LICENSE
    The information provided using CDC Web site is only intended to be general summary information to the public. It is not intended to take the place of either the written law or regulations.
    https://www.cdc.gov/Other/disclaimer.html
  12. Toxin and Toxin Target Database (T3DB)
    LICENSE
    T3DB is offered to the public as a freely available resource. Use and re-distribution of the data, in whole or in part, for commercial purposes requires explicit permission of the authors and explicit acknowledgment of the source material (T3DB) and the original publication.
    http://www.t3db.ca/downloads
  13. USGS Columbia Environmental Research Center
  14. Wikidata
  15. Medical Subject Headings (MeSH)
    LICENSE
    Works 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.html
  16. PubChem
  17. GHS Classification (UNECE)
  18. CAMEO Chemicals
    LICENSE
    CAMEO Chemicals and all other CAMEO products are available at no charge to those organizations and individuals (recipients) responsible for the safe handling of chemicals. However, some of the chemical data itself is subject to the copyright restrictions of the companies or organizations that provided the data.
    https://cameochemicals.noaa.gov/help/reference/terms_and_conditions.htm?d_f=false
    CAMEO Chemical Reactivity Classification
    https://cameochemicals.noaa.gov/browse/react
  19. NORMAN Suspect List Exchange
    LICENSE
    Data: CC-BY 4.0; Code (hosted by ECI, LCSB): Artistic-2.0
    https://creativecommons.org/licenses/by/4.0/
    NORMAN Suspect List Exchange Classification
    https://www.norman-network.com/nds/SLE/
  20. Consumer Product Information Database (CPID)
    LICENSE
    Copyright (c) 2024 DeLima Associates. All rights reserved. Unless otherwise indicated, all materials from CPID are copyrighted by DeLima Associates. No part of these materials, either text or image may be used for any purpose other than for personal use. Therefore, reproduction, modification, storage in a retrieval system or retransmission, in any form or by any means, electronic, mechanical or otherwise, for reasons other than personal use, is strictly prohibited without prior written permission.
    https://www.whatsinproducts.com/contents/view/1/6
    Consumer Products Category Classification
    https://www.whatsinproducts.com/
  21. EPA Substance Registry Services
  22. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
  23. PATENTSCOPE (WIPO)
CONTENTS