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 21:05:40 UTC |
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Update Date | 2021-09-26 22:51:12 UTC |
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HMDB ID | HMDB0243873 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 1-Ethyl-1-nitrosourea |
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Description | N-ethyl-N-nitrosourea, also known as aethylnitroso-harnstoff or ENU, belongs to the class of organic compounds known as nitrosoureas. Nitrosoureas are compounds containing a nitro group and an urea group N-N linked together, with the general structure R1N(R2)C(=O)N(R3)N=O. Based on a literature review a significant number of articles have been published on N-ethyl-N-nitrosourea. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-ethyl-1-nitrosourea is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-Ethyl-1-nitrosourea 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/C3H7N3O2/c1-2-6(5-8)3(4)7/h2H2,1H3,(H2,4,7) |
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Synonyms | Value | Source |
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1-(Aminocarbonyl)-1-ethyl-2-oxohydrazine | ChEBI | 1-Ethyl-1-nitrosourea | ChEBI | Aethylnitroso-harnstoff | ChEBI | ENU | ChEBI | Ethyl nitrosourea | ChEBI | N-Ethyl-N-nitroso carbamide | ChEBI | N-Ethyl-N-nitroso-urea | ChEBI | N-Ethylnitrosourea | ChEBI | NEU | ChEBI | Nitrosoethylurea | MeSH | Ethylnitrosourea | MeSH | N Ethyl N nitrosourea | MeSH | N-Ethyl-N-nitrosourea | MeSH |
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Chemical Formula | C3H7N3O2 |
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Average Molecular Weight | 117.108 |
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Monoisotopic Molecular Weight | 117.053826477 |
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IUPAC Name | N-(C-hydroxycarbonimidoyl)-N-nitrosoethan-1-amine |
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Traditional Name | ENU |
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CAS Registry Number | Not Available |
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SMILES | CCN(N=O)C(O)=N |
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InChI Identifier | InChI=1S/C3H7N3O2/c1-2-6(5-8)3(4)7/h2H2,1H3,(H2,4,7) |
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InChI Key | FUSGACRLAFQQRL-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as nitrosoureas. Nitrosoureas are compounds containing a nitro group and an urea group N-N linked together, with the general structure R1N(R2)C(=O)N(R3)N=O. |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Organic carbonic acids and derivatives |
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Sub Class | Ureas |
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Direct Parent | Nitrosoureas |
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Alternative Parents | |
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Substituents | - Nitrosourea
- Nitrosamide
- Semicarbazide
- Organic n-nitroso compound
- Organic nitroso compound
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Carbonyl group
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic 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 IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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1-Ethyl-1-nitrosourea,2TMS,isomer #1 | CCN(N=O)C(=N[Si](C)(C)C)O[Si](C)(C)C | 1417.9 | Semi standard non polar | 33892256 | 1-Ethyl-1-nitrosourea,2TMS,isomer #1 | CCN(N=O)C(=N[Si](C)(C)C)O[Si](C)(C)C | 1294.2 | Standard non polar | 33892256 | 1-Ethyl-1-nitrosourea,2TMS,isomer #1 | CCN(N=O)C(=N[Si](C)(C)C)O[Si](C)(C)C | 2083.1 | Standard polar | 33892256 | 1-Ethyl-1-nitrosourea,2TBDMS,isomer #1 | CCN(N=O)C(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 1770.0 | Semi standard non polar | 33892256 | 1-Ethyl-1-nitrosourea,2TBDMS,isomer #1 | CCN(N=O)C(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 1671.2 | Standard non polar | 33892256 | 1-Ethyl-1-nitrosourea,2TBDMS,isomer #1 | CCN(N=O)C(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 2118.6 | 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 - 1-Ethyl-1-nitrosourea GC-MS (Non-derivatized) - 70eV, Positive | splash10-002f-9000000000-5894a08b09825ee28203 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1-Ethyl-1-nitrosourea GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1-Ethyl-1-nitrosourea GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1-Ethyl-1-nitrosourea GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1-Ethyl-1-nitrosourea GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1-Ethyl-1-nitrosourea GC-MS (TBDMS_1_2) - 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 - 1-Ethyl-1-nitrosourea 10V, Positive-QTOF | splash10-016r-8900000000-7a3bb09f39708aa56472 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Ethyl-1-nitrosourea 20V, Positive-QTOF | splash10-004l-9000000000-442f65cfa368746c8352 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Ethyl-1-nitrosourea 40V, Positive-QTOF | splash10-0006-9000000000-14ee51ad0113d3a41b7a | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Ethyl-1-nitrosourea 10V, Negative-QTOF | splash10-006x-9000000000-83709128dbbebe87c15a | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Ethyl-1-nitrosourea 20V, Negative-QTOF | splash10-00dm-9000000000-3116cac77a71e3668290 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Ethyl-1-nitrosourea 40V, Negative-QTOF | splash10-0006-9000000000-282a6b7701e3aae4cbdb | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Ethyl-1-nitrosourea 10V, Positive-QTOF | splash10-004l-9100000000-f64e76293104477cca0d | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Ethyl-1-nitrosourea 20V, Positive-QTOF | splash10-0a6u-9000000000-619531d12a4f11b524f1 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Ethyl-1-nitrosourea 40V, Positive-QTOF | splash10-00dl-9000000000-f75bc613083d202a1e6d | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Ethyl-1-nitrosourea 10V, Negative-QTOF | splash10-0006-9100000000-054042ce773d32609ba4 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Ethyl-1-nitrosourea 20V, Negative-QTOF | splash10-0006-9000000000-2d577c042b599601912d | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Ethyl-1-nitrosourea 40V, Negative-QTOF | splash10-0006-9000000000-90726b17dc36e29c5299 | 2021-10-12 | 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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