Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-11 18:16:33 UTC |
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Update Date | 2021-09-26 23:13:38 UTC |
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HMDB ID | HMDB0257342 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 1H-Imidazole-1-ethanol, alpha-(1-aziridinylmethyl)-2-nitro- |
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Description | 1-(aziridin-1-yl)-3-(2-nitro-1H-imidazol-1-yl)propan-2-ol belongs to the class of organic compounds known as nitroaromatic compounds. These are c-nitro compounds where the nitro group is C-substituted with an aromatic group. Based on a literature review very few articles have been published on 1-(aziridin-1-yl)-3-(2-nitro-1H-imidazol-1-yl)propan-2-ol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1h-imidazole-1-ethanol, alpha-(1-aziridinylmethyl)-2-nitro- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1H-Imidazole-1-ethanol, alpha-(1-aziridinylmethyl)-2-nitro- 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 | OC(CN1CC1)CN1C=CN=C1[N+]([O-])=O InChI=1S/C8H12N4O3/c13-7(5-10-3-4-10)6-11-2-1-9-8(11)12(14)15/h1-2,7,13H,3-6H2 |
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Synonyms | Value | Source |
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1-(2-Nitro-1-imidazolyl)-3-aziridino-2-propanol | MeSH |
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Chemical Formula | C8H12N4O3 |
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Average Molecular Weight | 212.209 |
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Monoisotopic Molecular Weight | 212.090940262 |
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IUPAC Name | 1-(aziridin-1-yl)-3-(2-nitro-1H-imidazol-1-yl)propan-2-ol |
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Traditional Name | 1-(aziridin-1-yl)-3-(2-nitroimidazol-1-yl)propan-2-ol |
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CAS Registry Number | Not Available |
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SMILES | OC(CN1CC1)CN1C=CN=C1[N+]([O-])=O |
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InChI Identifier | InChI=1S/C8H12N4O3/c13-7(5-10-3-4-10)6-11-2-1-9-8(11)12(14)15/h1-2,7,13H,3-6H2 |
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InChI Key | OEWYWFJWBZNJJG-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as nitroaromatic compounds. These are c-nitro compounds where the nitro group is C-substituted with an aromatic group. |
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Kingdom | Organic compounds |
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Super Class | Organic 1,3-dipolar compounds |
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Class | Allyl-type 1,3-dipolar organic compounds |
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Sub Class | Organic nitro compounds |
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Direct Parent | Nitroaromatic compounds |
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Alternative Parents | |
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Substituents | - Nitroaromatic compound
- N-substituted imidazole
- Azole
- Imidazole
- Heteroaromatic compound
- 1,2-aminoalcohol
- Secondary alcohol
- Tertiary amine
- Tertiary aliphatic amine
- Aziridine
- Organic oxoazanium
- Azacycle
- Organoheterocyclic compound
- Propargyl-type 1,3-dipolar organic compound
- Organooxygen compound
- Organonitrogen compound
- Organopnictogen compound
- Organic nitrogen compound
- Alcohol
- Hydrocarbon derivative
- Amine
- Organic oxide
- Organic zwitterion
- 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 SectionsPredictor | Adduct Type | CCS Value (Å2) | Reference |
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DeepCCS | [M+H]+ | 136.219 | 30932474 | DeepCCS | [M-H]- | 132.813 | 30932474 | DeepCCS | [M-2H]- | 168.906 | 30932474 | DeepCCS | [M+Na]+ | 144.956 | 30932474 |
Predicted Kovats Retention IndicesDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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1H-Imidazole-1-ethanol, alpha-(1-aziridinylmethyl)-2-nitro-,1TMS,isomer #1 | C[Si](C)(C)OC(CN1CC1)CN1C=CN=C1[N+](=O)[O-] | 1884.8 | Semi standard non polar | 33892256 | 1H-Imidazole-1-ethanol, alpha-(1-aziridinylmethyl)-2-nitro-,1TMS,isomer #1 | C[Si](C)(C)OC(CN1CC1)CN1C=CN=C1[N+](=O)[O-] | 1796.6 | Standard non polar | 33892256 | 1H-Imidazole-1-ethanol, alpha-(1-aziridinylmethyl)-2-nitro-,1TMS,isomer #1 | C[Si](C)(C)OC(CN1CC1)CN1C=CN=C1[N+](=O)[O-] | 2816.8 | Standard polar | 33892256 | 1H-Imidazole-1-ethanol, alpha-(1-aziridinylmethyl)-2-nitro-,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(CN1CC1)CN1C=CN=C1[N+](=O)[O-] | 2152.8 | Semi standard non polar | 33892256 | 1H-Imidazole-1-ethanol, alpha-(1-aziridinylmethyl)-2-nitro-,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(CN1CC1)CN1C=CN=C1[N+](=O)[O-] | 2015.3 | Standard non polar | 33892256 | 1H-Imidazole-1-ethanol, alpha-(1-aziridinylmethyl)-2-nitro-,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(CN1CC1)CN1C=CN=C1[N+](=O)[O-] | 2861.7 | 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 - 1H-Imidazole-1-ethanol, alpha-(1-aziridinylmethyl)-2-nitro- GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a4l-9100000000-1ab71aa69b7a75e41cfd | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1H-Imidazole-1-ethanol, alpha-(1-aziridinylmethyl)-2-nitro- GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1H-Imidazole-1-ethanol, alpha-(1-aziridinylmethyl)-2-nitro- GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-10-27 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-10-27 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-27 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-27 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-27 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-27 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-27 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-27 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-27 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-27 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-27 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-27 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-27 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-27 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-27 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-27 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-27 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-27 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-27 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-27 | Wishart Lab | View Spectrum |
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