Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-11 17:52:18 UTC |
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Update Date | 2022-03-07 02:53:29 UTC |
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HMDB ID | HMDB0032856 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 3,3',4,4'-Tetrachloroazobenzene |
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Description | 3,3',4,4'-Tetrachloroazobenzene belongs to the class of organic compounds known as azobenzenes. These are organonitrogen aromatic compounds that contain a central azo group, where each nitrogen atom is conjugated to a benzene ring. Based on a literature review very few articles have been published on 3,3',4,4'-Tetrachloroazobenzene. |
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Structure | ClC1=C(Cl)C=C(C=C1)\N=N\C1=CC(Cl)=C(Cl)C=C1 InChI=1S/C12H6Cl4N2/c13-9-3-1-7(5-11(9)15)17-18-8-2-4-10(14)12(16)6-8/h1-6H/b18-17+ |
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Synonyms | Value | Source |
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3,3',4,4'-tetrachloro-Azobenzene | HMDB | 3,4,3',4'-Tetrachloroazobenzene | HMDB | 3,4,3',4'-Tetrachloroazobenzene, (Z)-isomer | HMDB | Bis(3,4-dichlorophenyl)-(Z)-diazene | HMDB | Bis(3,4-dichlorophenyl)-diazene | HMDB | Bis(3,4-dichlorophenyl)diazene | HMDB | Bis(3,4-dichlorophenyl)diazene, 9ci | HMDB | Diazene, bis(3,4-dichlorophenyl)- (9ci) | HMDB | TCAB | HMDB |
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Chemical Formula | C12H6Cl4N2 |
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Average Molecular Weight | 320.001 |
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Monoisotopic Molecular Weight | 317.92850903 |
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IUPAC Name | (E)-bis(3,4-dichlorophenyl)diazene |
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Traditional Name | (E)-bis(3,4-dichlorophenyl)diazene |
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CAS Registry Number | 14047-09-7 |
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SMILES | ClC1=C(Cl)C=C(C=C1)\N=N\C1=CC(Cl)=C(Cl)C=C1 |
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InChI Identifier | InChI=1S/C12H6Cl4N2/c13-9-3-1-7(5-11(9)15)17-18-8-2-4-10(14)12(16)6-8/h1-6H/b18-17+ |
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InChI Key | SOBGIMQKWDUEPY-ISLYRVAYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as azobenzenes. These are organonitrogen aromatic compounds that contain a central azo group, where each nitrogen atom is conjugated to a benzene ring. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Azobenzenes |
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Sub Class | Not Available |
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Direct Parent | Azobenzenes |
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Alternative Parents | |
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Substituents | - Azobenzene
- 1,2-dichlorobenzene
- Chlorobenzene
- Halobenzene
- Aryl chloride
- Aryl halide
- Monocyclic benzene moiety
- Benzenoid
- Azo compound
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Organonitrogen compound
- Organic nitrogen compound
- Hydrocarbon derivative
- Organopnictogen compound
- Organochloride
- Organohalogen compound
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | |
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Physical Properties |
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State | Not Available |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | | Show more...
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatized | Show more...
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Spectra |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - 3,3',4,4'-Tetrachloroazobenzene GC-MS (Non-derivatized) - 70eV, Positive | splash10-01ba-5956000000-a1be6cf757b6fc5702cc | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3,3',4,4'-Tetrachloroazobenzene GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,3',4,4'-Tetrachloroazobenzene 10V, Positive-QTOF | splash10-014i-0009000000-b4040d085649be82505b | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,3',4,4'-Tetrachloroazobenzene 20V, Positive-QTOF | splash10-014i-0009000000-7e6231cd6354afec08cc | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,3',4,4'-Tetrachloroazobenzene 40V, Positive-QTOF | splash10-014i-0029000000-6dda4fd455f5bc21cee0 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,3',4,4'-Tetrachloroazobenzene 10V, Negative-QTOF | splash10-014i-0009000000-7361a9fdc2af064f60a1 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,3',4,4'-Tetrachloroazobenzene 20V, Negative-QTOF | splash10-014i-0009000000-7361a9fdc2af064f60a1 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,3',4,4'-Tetrachloroazobenzene 40V, Negative-QTOF | splash10-014i-0219000000-bea4e1a55bfd78cbf44b | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,3',4,4'-Tetrachloroazobenzene 10V, Negative-QTOF | splash10-014i-0009000000-fe168baf9ffab0d86376 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,3',4,4'-Tetrachloroazobenzene 20V, Negative-QTOF | splash10-014i-0009000000-fe168baf9ffab0d86376 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,3',4,4'-Tetrachloroazobenzene 40V, Negative-QTOF | splash10-00e9-8694000000-0c72c8059d9d8e22d0a7 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,3',4,4'-Tetrachloroazobenzene 10V, Positive-QTOF | splash10-014i-0009000000-494af32665eb0017cae8 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,3',4,4'-Tetrachloroazobenzene 20V, Positive-QTOF | splash10-014i-0009000000-494af32665eb0017cae8 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,3',4,4'-Tetrachloroazobenzene 40V, Positive-QTOF | splash10-0002-2952000000-40a1da23f50a4f5de100 | 2021-09-22 | Wishart Lab | View Spectrum |
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Biological Properties |
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Cellular Locations | |
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Biospecimen Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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Abnormal Concentrations |
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| Not Available |
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Associated Disorders and Diseases |
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Disease References | None |
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Associated OMIM IDs | None |
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External Links |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FooDB ID | FDB010833 |
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KNApSAcK ID | Not Available |
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Chemspider ID | 24617 |
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KEGG Compound ID | Not Available |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Not Available |
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METLIN ID | Not Available |
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PubChem Compound | Not Available |
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PDB ID | Not Available |
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ChEBI ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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MarkerDB ID | Not Available |
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Good Scents ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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Material Safety Data Sheet (MSDS) | Not Available |
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General References | - (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
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