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 22:18:54 UTC |
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Update Date | 2021-09-26 22:53:33 UTC |
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HMDB ID | HMDB0245223 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 2-Methyl-5-nitroimidazole |
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Description | 2-Methyl-5-nitroimidazole belongs to the class of organic compounds known as nitroimidazoles. Nitroimidazoles are compounds containing an imidazole ring which bears a nitro group. Based on a literature review very few articles have been published on 2-Methyl-5-nitroimidazole. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-methyl-5-nitroimidazole is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Methyl-5-nitroimidazole 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 | InChI=1S/C4H5N3O2/c1-3-5-2-4(6-3)7(8)9/h2H,1H3,(H,5,6) |
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Synonyms | Value | Source |
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2-Methyl-4(or 5)-nitroimidazole | HMDB | 2-Methyl-4-nitroimidazole | HMDB |
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Chemical Formula | C4H5N3O2 |
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Average Molecular Weight | 127.103 |
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Monoisotopic Molecular Weight | 127.038176413 |
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IUPAC Name | 2-methyl-5-nitro-1H-imidazole |
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Traditional Name | 2-methyl-5-nitroimidazole |
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CAS Registry Number | Not Available |
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SMILES | CC1=NC=C(N1)N(=O)=O |
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InChI Identifier | InChI=1S/C4H5N3O2/c1-3-5-2-4(6-3)7(8)9/h2H,1H3,(H,5,6) |
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InChI Key | FFYTTYVSDVWNMY-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as nitroimidazoles. Nitroimidazoles are compounds containing an imidazole ring which bears a nitro group. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Azoles |
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Sub Class | Imidazoles |
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Direct Parent | Nitroimidazoles |
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Alternative Parents | |
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Substituents | - Nitroaromatic compound
- Nitroimidazole
- Heteroaromatic compound
- C-nitro compound
- Organic nitro compound
- Organic oxoazanium
- Allyl-type 1,3-dipolar organic compound
- Propargyl-type 1,3-dipolar organic compound
- Azacycle
- Organic 1,3-dipolar compound
- Organic nitrogen compound
- Hydrocarbon derivative
- Organic oxide
- Organic zwitterion
- Organonitrogen compound
- Organopnictogen compound
- Organic oxygen compound
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic 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 | 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 IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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2-Methyl-5-nitroimidazole,1TMS,isomer #1 | CC1=NC=C([N+](=O)[O-])N1[Si](C)(C)C | 1396.7 | Semi standard non polar | 33892256 | 2-Methyl-5-nitroimidazole,1TMS,isomer #1 | CC1=NC=C([N+](=O)[O-])N1[Si](C)(C)C | 1402.4 | Standard non polar | 33892256 | 2-Methyl-5-nitroimidazole,1TMS,isomer #1 | CC1=NC=C([N+](=O)[O-])N1[Si](C)(C)C | 1818.0 | Standard polar | 33892256 | 2-Methyl-5-nitroimidazole,1TBDMS,isomer #1 | CC1=NC=C([N+](=O)[O-])N1[Si](C)(C)C(C)(C)C | 1633.6 | Semi standard non polar | 33892256 | 2-Methyl-5-nitroimidazole,1TBDMS,isomer #1 | CC1=NC=C([N+](=O)[O-])N1[Si](C)(C)C(C)(C)C | 1603.6 | Standard non polar | 33892256 | 2-Methyl-5-nitroimidazole,1TBDMS,isomer #1 | CC1=NC=C([N+](=O)[O-])N1[Si](C)(C)C(C)(C)C | 1892.9 | Standard polar | 33892256 |
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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-Methyl-5-nitroimidazole GC-MS (Non-derivatized) - 70eV, Positive | splash10-004i-9300000000-e9d186b2db72648458d0 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-Methyl-5-nitroimidazole 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 - 2-Methyl-5-nitroimidazole 10V, Positive-QTOF | splash10-004i-1900000000-49b596fc10713e1cfa7f | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Methyl-5-nitroimidazole 20V, Positive-QTOF | splash10-03di-3900000000-8f64ba94bfffadff99ea | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Methyl-5-nitroimidazole 40V, Positive-QTOF | splash10-0btc-9200000000-5ee595be549665ec250b | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Methyl-5-nitroimidazole 10V, Negative-QTOF | splash10-004i-0900000000-e21c24d646e912524e5f | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Methyl-5-nitroimidazole 20V, Negative-QTOF | splash10-004i-4900000000-4b902bb54560803f3310 | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Methyl-5-nitroimidazole 40V, Negative-QTOF | splash10-0ffx-9100000000-973fd626a1b0b50b3e2d | 2019-02-23 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum |
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