Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-10 22:34:47 UTC |
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Update Date | 2021-09-26 22:54:01 UTC |
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HMDB ID | HMDB0245516 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 2,6-Diiodo-4-nitrophenol |
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Description | 2,6-Diiodo-4-nitrophenol, also known as ancylol or disophenol, belongs to the class of organic compounds known as nitrophenols. Nitrophenols are compounds containing a nitrophenol moiety, which consists of a benzene ring bearing both a hydroxyl group and a nitro group on two different ring carbon atoms. 2,6-Diiodo-4-nitrophenol is a drug. Based on a literature review very few articles have been published on 2,6-Diiodo-4-nitrophenol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2,6-diiodo-4-nitrophenol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2,6-Diiodo-4-nitrophenol is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources. |
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Structure | OC1=C(I)C=C(C=C1I)N(=O)=O InChI=1S/C6H3I2NO3/c7-4-1-3(9(11)12)2-5(8)6(4)10/h1-2,10H |
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Synonyms | Value | Source |
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2,6-Diiod-4-nitrophenol | Kegg | Ancylol | HMDB | Disophenol | HMDB | Syngamix | HMDB |
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Chemical Formula | C6H3I2NO3 |
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Average Molecular Weight | 390.903 |
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Monoisotopic Molecular Weight | 390.82023 |
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IUPAC Name | 2,6-diiodo-4-nitrophenol |
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Traditional Name | phenol, 2,6-diiodo-4-nitro- |
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CAS Registry Number | Not Available |
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SMILES | OC1=C(I)C=C(C=C1I)N(=O)=O |
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InChI Identifier | InChI=1S/C6H3I2NO3/c7-4-1-3(9(11)12)2-5(8)6(4)10/h1-2,10H |
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InChI Key | UVGTXNPVQOQFQW-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as nitrophenols. Nitrophenols are compounds containing a nitrophenol moiety, which consists of a benzene ring bearing both a hydroxyl group and a nitro group on two different ring carbon atoms. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Phenols |
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Sub Class | Nitrophenols |
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Direct Parent | Nitrophenols |
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Alternative Parents | |
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Substituents | - Nitrophenol
- Nitrobenzene
- Nitroaromatic compound
- 2-halophenol
- 2-iodophenol
- Halobenzene
- Iodobenzene
- Aryl halide
- Aryl iodide
- Monocyclic benzene moiety
- Organic nitro compound
- C-nitro compound
- Organic oxoazanium
- Allyl-type 1,3-dipolar organic compound
- Propargyl-type 1,3-dipolar organic compound
- Organic 1,3-dipolar compound
- Organoiodide
- Organohalogen compound
- Organic nitrogen compound
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Organonitrogen compound
- Organooxygen compound
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic compounds |
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External Descriptors | |
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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 | Not Available |
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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 | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatized |
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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 - 2,6-Diiodo-4-nitrophenol GC-MS (Non-derivatized) - 70eV, Positive | splash10-01ox-0209000000-5a8566aaaf6342b92d51 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2,6-Diiodo-4-nitrophenol GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2,6-Diiodo-4-nitrophenol GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2,6-Diiodo-4-nitrophenol GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | 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 - 2,6-Diiodo-4-nitrophenol 10V, Positive-QTOF | splash10-0006-0009000000-3706acd4c6c1b84b1f21 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,6-Diiodo-4-nitrophenol 20V, Positive-QTOF | splash10-001i-0009000000-b121fae06c937594eef4 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,6-Diiodo-4-nitrophenol 40V, Positive-QTOF | splash10-01q9-0019000000-f6d440be5359f3c621d5 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,6-Diiodo-4-nitrophenol 10V, Negative-QTOF | splash10-000i-0009000000-25ac914917647b385699 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,6-Diiodo-4-nitrophenol 20V, Negative-QTOF | splash10-000i-0009000000-6644375cad9d0816a7ce | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,6-Diiodo-4-nitrophenol 40V, Negative-QTOF | splash10-00n0-2059000000-86dc9eb8114bafa795c7 | 2016-08-03 | Wishart Lab | View Spectrum |
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