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 22:34:09 UTC |
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Update Date | 2021-09-26 22:54:00 UTC |
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HMDB ID | HMDB0245504 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 2,5-Dinitrophenol |
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Description | 2,5-Dinitrophenol, also known as 2,5-DNP or gamma-dinitrophenol, belongs to the class of organic compounds known as dinitrophenols. These are organic aromatic compounds containing a benzene that carries a single phenol group and exactly two nitro groups. Based on a literature review very few articles have been published on 2,5-Dinitrophenol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2,5-dinitrophenol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2,5-Dinitrophenol 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(C=CC(=C1)N(=O)=O)N(=O)=O InChI=1S/C6H4N2O5/c9-6-3-4(7(10)11)1-2-5(6)8(12)13/h1-3,9H |
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Synonyms | Value | Source |
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2,5-DNP | ChEBI | gamma-Dinitrophenol | ChEBI | g-Dinitrophenol | Generator | Γ-dinitrophenol | Generator | 2,5-Dinitrophenol, sodium salt | HMDB |
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Chemical Formula | C6H4N2O5 |
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Average Molecular Weight | 184.1064 |
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Monoisotopic Molecular Weight | 184.012021248 |
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IUPAC Name | 2,5-dinitrophenol |
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Traditional Name | 2,5-dinitrophenol |
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CAS Registry Number | Not Available |
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SMILES | OC1=C(C=CC(=C1)N(=O)=O)N(=O)=O |
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InChI Identifier | InChI=1S/C6H4N2O5/c9-6-3-4(7(10)11)1-2-5(6)8(12)13/h1-3,9H |
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InChI Key | UWEZBKLLMKVIPI-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as dinitrophenols. These are organic aromatic compounds containing a benzene that carries a single phenol group and exactly two nitro groups. |
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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 | Dinitrophenols |
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Alternative Parents | |
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Substituents | - Dinitrophenol
- Nitrobenzene
- Nitroaromatic compound
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Monocyclic benzene moiety
- C-nitro compound
- Organic nitro compound
- Organic oxoazanium
- Allyl-type 1,3-dipolar organic compound
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Organic nitrogen compound
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Organic oxide
- Organopnictogen compound
- Organic oxygen 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 | | 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 - 2,5-Dinitrophenol GC-MS (Non-derivatized) - 70eV, Positive | splash10-001i-5900000000-254744febfdfb2129c4e | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2,5-Dinitrophenol GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2,5-Dinitrophenol GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2,5-Dinitrophenol 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 - 2,5-Dinitrophenol 10V, Positive-QTOF | splash10-000i-0900000000-9b01c6dbcc3563f7c31c | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,5-Dinitrophenol 20V, Positive-QTOF | splash10-0a6r-0900000000-66cce0f03d8f9887a78d | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,5-Dinitrophenol 40V, Positive-QTOF | splash10-056s-1900000000-f6c6328e672ca04c7bdc | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,5-Dinitrophenol 10V, Negative-QTOF | splash10-001i-0900000000-d71aa45058bf36dd2145 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,5-Dinitrophenol 20V, Negative-QTOF | splash10-001i-0900000000-b71b201ac9947a4cbfd9 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,5-Dinitrophenol 40V, Negative-QTOF | splash10-0059-2900000000-2e54d2868c5ad48e4168 | 2016-08-03 | Wishart Lab | View Spectrum |
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Biological Properties |
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Cellular Locations | Not Available |
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Biospecimen Locations | |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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Blood | Detected but not Quantified | Not Quantified | Not Specified | Not Specified | Normal | | details |
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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 | Not Available |
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KNApSAcK ID | Not Available |
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Chemspider ID | 9120 |
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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 | 9492 |
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PDB ID | Not Available |
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ChEBI ID | 40810 |
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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 | - Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]
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