Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:09:28 UTC |
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Update date | 2015-07-20 22:38:09 UTC |
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Primary ID | FDB011120 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Paraquat |
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Description | Paraquat dichloride, also known as dimethyl viologen or paraquat dication, belongs to the class of organic compounds known as bipyridines and oligopyridines. These are organic compounds containing two pyridine rings linked to each other. Paraquat dichloride is possibly neutral. Paraquat dichloride is a potentially toxic compound. |
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CAS Number | 4685-14-7 |
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Structure | |
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Synonyms | Synonym | Source |
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1,1'-Dimethyl-4,4'-bipyridinium | ChEBI | 1,1'-Dimethyl-4,4'-bipyridyldiylium | ChEBI | Dimethyl viologen | ChEBI | Methyl viologen ion(2+) | ChEBI | N,N'-dimethyl-4,4'-bipyridinium | ChEBI | N,N'-dimethyl-4,4'-bipyridinium dication | ChEBI | Paraquat dication | ChEBI | Paraquat ion | ChEBI | Gramoxone | HMDB | Viologen, methyl | HMDB | Paragreen a | HMDB | Methyl viologen | HMDB | 1,1'-Dimethyl-[4,4'-bipyridin]-1,1'-diium | biospider | 1,1'-Dimethyl-4,4'-bipyridinium cation | biospider | 1,1'-Dimethyl-4,4'-bipyridinium salt | biospider | 1,1'-Dimethyl-4,4'-bipyridium | biospider | 1,1'-Dimethyl-4,4'-bipyridyldiylium ion (8CI) | biospider | Dextrone | biospider | Methyl viologen (2+) | biospider | MV(2+) | db_source | N,N'-Dimethyl-4,4'-bipyridinium | biospider | N,N'-Dimethyl-4,4'-bipyridinium dication | biospider | N,N'-Dimethyl-4,4'-bipyridyl(2+) | db_source | N,N'-Dimethyl-gamma,gamma'-dipyridylium | biospider | Paraquat, ANSI, BSI, ISO, JMAF, WSSA | db_source | Starfire | biospider | Weedol | biospider |
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Predicted Properties | |
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Chemical Formula | C12H14N2 |
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IUPAC name | 1,1'-dimethyl-[4,4'-bipyridine]-1,1'-diium |
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InChI Identifier | InChI=1S/C12H14N2/c1-13-7-3-11(4-8-13)12-5-9-14(2)10-6-12/h3-10H,1-2H3/q+2 |
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InChI Key | INFDPOAKFNIJBF-UHFFFAOYSA-N |
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Isomeric SMILES | C[N+]1=CC=C(C=C1)C1=CC=[N+](C)C=C1 |
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Average Molecular Weight | 186.253 |
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Monoisotopic Molecular Weight | 186.115698458 |
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Classification |
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Description | Belongs to the class of organic compounds known as bipyridines and oligopyridines. These are organic compounds containing two pyridine rings linked to each other. |
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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 | Bipyridines and oligopyridines |
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Direct Parent | Bipyridines and oligopyridines |
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Alternative Parents | |
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Substituents | - Bipyridine
- 4,4p-bipyridinium
- N-methylpyridinium
- Pyridinium
- Heteroaromatic compound
- Azacycle
- Organic nitrogen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Organonitrogen compound
- Organic cation
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic compounds |
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External Descriptors | |
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Ontology |
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Physiological effect | Health effect: |
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Disposition | Route of exposure: Source: Biological location: |
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Role | Environmental role: Industrial application: Biological role: |
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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 | C 77.38%; H 7.58%; N 15.04% | DFC |
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Melting Point | 300 oC | |
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Boiling Point | Not Available | |
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Experimental Water Solubility | 620 mg/mL | WAUCHOPE,RD et al. (1992) |
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Experimental logP | -4.22 | PLATFORD,RF (1983) |
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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-0900000000-8e105da1b5a413b7cded | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-0900000000-ef5d5e61533df6c42e3e | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00yr-3900000000-42168478ffe7524d8662 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0900000000-26e90595decaaf33fd6f | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000i-0900000000-85b4cce5855b8138989f | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00n0-1900000000-db10deb753c3a3973cc9 | 2016-08-03 | View 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 | C14701 |
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Pubchem Compound ID | 15939 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | 34905 |
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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 | FZK09-A:FZK09-A |
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EAFUS ID | Not Available |
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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 | Paraquat |
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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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