| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:08:59 UTC |
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| Update date | 2018-05-28 23:27:12 UTC |
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| Primary ID | FDB010162 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | Quaternary ammonium chloride combination |
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| Description | diquat, also known as diquat dication, 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. Based on a literature review very few articles have been published on diquat. |
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| CAS Number | 977127-82-4 |
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| Structure | |
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| Synonyms | | Synonym | Source |
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| 1,1'-Ethylene-2,2'-bipyridyldylium ion | ChEBI | | 1,1'-Ethylene-2,2'-bipyridylium ion | ChEBI | | 9,10-Dihydro-8a,10a-diazoniaphenanthrene | ChEBI | | Diquat dication | ChEBI | | Diquat dibromide | MeSH | | Dibromide, diquat | MeSH | | Quaternary amine | biospider |
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| Predicted Properties | |
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| Chemical Formula | C12H12N2 |
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| IUPAC name | 7λ⁵,10λ⁵-diazatricyclo[8.4.0.0²,⁷]tetradeca-1(14),2,4,6,10,12-hexaene-7,10-bis(ylium) |
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| InChI Identifier | InChI=1S/C12H12N2/c1-3-7-13-9-10-14-8-4-2-6-12(14)11(13)5-1/h1-8H,9-10H2/q+2 |
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| InChI Key | SYJFEGQWDCRVNX-UHFFFAOYSA-N |
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| Isomeric SMILES | C1C[N+]2=CC=CC=C2C2=CC=CC=[N+]12 |
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| Average Molecular Weight | 184.2371 |
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| Monoisotopic Molecular Weight | 184.100048394 |
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| Classification |
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| 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. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Pyridines and derivatives |
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| Sub Class | Pyridinium derivatives |
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| Direct Parent | Pyridinium derivatives |
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| Alternative Parents | |
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| Substituents | - Pyridinium
- Heteroaromatic compound
- Azacycle
- Organic nitrogen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Organonitrogen compound
- Organic cation
- Aromatic heteropolycyclic compound
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| Molecular Framework | Aromatic heteropolycyclic compounds |
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| External Descriptors | |
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| Ontology |
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| Ontology | No ontology term |
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| Physico-Chemical Properties - Experimental |
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| Physico-Chemical Properties - Experimental | | Property | Value | Reference |
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| Physical state | Not Available | |
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| Physical Description | Not Available | |
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| Mass Composition | Not Available | |
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| Melting Point | Not Available | |
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| Boiling Point | Not Available | |
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| Experimental Water Solubility | Not Available | |
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| Experimental logP | Not Available | |
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| Experimental pKa | Not Available | |
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| Isoelectric point | Not Available | |
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| Charge | Not Available | |
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| Optical Rotation | Not Available | |
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| Spectroscopic UV Data | Not Available | |
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| Density | Not Available | |
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| Refractive Index | Not Available | |
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| Spectra |
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| Spectra | |
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| EI-MS/GC-MS | Not Available |
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| MS/MS | | Type | Description | Splash Key | View |
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| Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000i-0900000000-0036b0313152dcfe343a | Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-0900000000-953da346e22573a97388 | Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00kr-6900000000-5e52a25e599f64c69303 | Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001i-0900000000-5bfb0740ff8c5171f02f | Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-001i-0900000000-b8ecffe6046dae6c5ff8 | Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-001i-5900000000-f49bec8cad1276619969 | Spectrum |
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| NMR | Not Available |
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| External Links |
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| ChemSpider ID | Not Available |
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| ChEMBL ID | Not Available |
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| KEGG Compound ID | C06703 |
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| Pubchem Compound ID | Not Available |
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| Pubchem Substance ID | Not Available |
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| ChEBI ID | 35267 |
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| Phenol-Explorer ID | Not Available |
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| DrugBank ID | Not Available |
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| HMDB ID | Not Available |
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| CRC / DFC (Dictionary of Food Compounds) ID | Not Available |
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| EAFUS ID | 3273 |
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| Dr. Duke ID | Not Available |
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| BIGG ID | Not Available |
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| KNApSAcK ID | Not Available |
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| HET ID | Not Available |
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| Food Biomarker Ontology | Not Available |
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| VMH ID | Not Available |
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| Flavornet ID | Not Available |
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| GoodScent ID | Not Available |
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| SuperScent ID | Not Available |
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| Wikipedia ID | Not Available |
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| Phenol-Explorer Metabolite ID | Not Available |
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| Duplicate IDS | Not Available |
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| Old DFC IDS | Not Available |
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| Associated Foods |
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| Food | Content Range | Average | Reference |
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| Food | | | Reference |
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| Biological Effects and Interactions |
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| Health Effects / Bioactivities | Not Available |
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| Enzymes | Not Available |
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| Pathways | Not Available |
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| Metabolism | Not Available |
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| Biosynthesis | Not Available |
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| Organoleptic Properties |
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| Flavours | Not Available |
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| Files |
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| MSDS | Not Available |
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| References |
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| Synthesis Reference | Not Available |
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| General Reference | Not Available |
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| Content Reference | |
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