| Record Information |
|---|
| Version | 1.0 |
|---|
| Creation Date | 2014-08-29 06:51:42 UTC |
|---|
| Update Date | 2016-11-09 01:09:09 UTC |
|---|
| Accession Number | CHEM003458 |
|---|
| Identification |
|---|
| Common Name | Diquat dibromide |
|---|
| Class | Small Molecule |
|---|
| 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. |
|---|
| Contaminant Sources | - Clean Air Act Chemicals
- HPV EPA Chemicals
- STOFF IDENT Compounds
- T3DB toxins
|
|---|
| Contaminant Type | - Bromide Compound
- Herbicide
- Household Toxin
- Organic Compound
- Pesticide
- Synthetic Compound
|
|---|
| Chemical Structure | |
|---|
| Synonyms | | Value | Source |
|---|
| Dibromide, diquat | MeSH | | Diquat | MeSH |
|
|---|
| Chemical Formula | C12H12Br2N2 |
|---|
| Average Molecular Mass | 344.045 g/mol |
|---|
| Monoisotopic Mass | 341.937 g/mol |
|---|
| CAS Registry Number | 85-00-7 |
|---|
| IUPAC Name | 7λ⁵,10λ⁵-diazatricyclo[8.4.0.0²,⁷]tetradeca-1(14),2,4,6,10,12-hexaene-7,10-bis(ylium) dibromide |
|---|
| Traditional Name | diquat dication dibromide |
|---|
| SMILES | [Br-].[Br-].C1C[N+]2=CC=CC=C2C2=CC=CC=[N+]12 |
|---|
| InChI Identifier | 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 |
|---|
| InChI Key | ODPOAESBSUKMHD-UHFFFAOYSA-L |
|---|
| Chemical Taxonomy |
|---|
| Description | belongs to the class of organic compounds known as pyridinium derivatives. Pyridinium derivatives are compounds containing a pyridinium ring, which is the cationic form of pyridine. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Organoheterocyclic compounds |
|---|
| Class | Pyridines and derivatives |
|---|
| Sub Class | Pyridinium derivatives |
|---|
| Direct Parent | Pyridinium derivatives |
|---|
| Alternative Parents | |
|---|
| Substituents | - Pyridinium
- Heteroaromatic compound
- Azacycle
- Organic nitrogen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Organic bromide salt
- Organic salt
- Organonitrogen compound
- Aromatic heteropolycyclic compound
|
|---|
| Molecular Framework | Aromatic heteropolycyclic compounds |
|---|
| External Descriptors | Not Available |
|---|
| Biological Properties |
|---|
| Status | Detected and Not Quantified |
|---|
| Origin | Exogenous |
|---|
| Cellular Locations | |
|---|
| 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 | Solid |
|---|
| Appearance | White powder. |
|---|
| Experimental Properties | | Property | Value |
|---|
| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
|
|---|
| Predicted Properties | |
|---|
| Spectra |
|---|
| Spectra | | Spectrum Type | Description | Splash Key | View |
|---|
| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0006-0009000000-75e40272cd4ef554019a | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0006-0009000000-75e40272cd4ef554019a | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-0009000000-75e40272cd4ef554019a | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-0009000000-3c0a982705ac99acf9ab | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0006-0009000000-3c0a982705ac99acf9ab | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-0009000000-3c0a982705ac99acf9ab | 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) | No indication of carcinogenicity to humans (not listed by IARC). |
|---|
| Uses/Sources | Not Available |
|---|
| Minimum Risk Level | Not Available |
|---|
| Health Effects | Not Available |
|---|
| Symptoms | Not Available |
|---|
| 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. |
|---|
| 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 | Diquat |
|---|
| Chemspider ID | Not Available |
|---|
| ChEBI ID | Not Available |
|---|
| PubChem Compound ID | 6794 |
|---|
| 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 |
|---|
