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 20:01:32 UTC |
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Update Date | 2021-09-26 23:15:23 UTC |
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HMDB ID | HMDB0258458 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | N-(2-Hydroxy-3,3,3-trifluoropropyl)-2-(2-nitro-1-imidazolyl)acetamide |
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Description | N-(2-Hydroxy-3,3,3-trifluoropropyl)-2-(2-nitro-1-imidazolyl)acetamide, also known as 2-(2-nitro-1H-imidazol-1-yl)-N-(3,3,3-trifluoro-2-hydroxypropyl)ethanimidate, 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 a small amount of articles have been published on N-(2-Hydroxy-3,3,3-trifluoropropyl)-2-(2-nitro-1-imidazolyl)acetamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-(2-hydroxy-3,3,3-trifluoropropyl)-2-(2-nitro-1-imidazolyl)acetamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-(2-Hydroxy-3,3,3-trifluoropropyl)-2-(2-nitro-1-imidazolyl)acetamide 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(CNC(=O)CN1C=CN=C1[N+]([O-])=O)C(F)(F)F InChI=1S/C8H9F3N4O4/c9-8(10,11)5(16)3-13-6(17)4-14-2-1-12-7(14)15(18)19/h1-2,5,16H,3-4H2,(H,13,17) |
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Synonyms | Value | Source |
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2-(2-Nitro-1H-imidazol-1-yl)-N-(3,3,3-trifluoro-2-hydroxypropyl)ethanimidate | HMDB |
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Chemical Formula | C8H9F3N4O4 |
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Average Molecular Weight | 282.179 |
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Monoisotopic Molecular Weight | 282.057589275 |
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IUPAC Name | 2-(2-nitro-1H-imidazol-1-yl)-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide |
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Traditional Name | 2-(2-nitroimidazol-1-yl)-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide |
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CAS Registry Number | Not Available |
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SMILES | OC(CNC(=O)CN1C=CN=C1[N+]([O-])=O)C(F)(F)F |
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InChI Identifier | InChI=1S/C8H9F3N4O4/c9-8(10,11)5(16)3-13-6(17)4-14-2-1-12-7(14)15(18)19/h1-2,5,16H,3-4H2,(H,13,17) |
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InChI Key | BTLNRJMECFTISR-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
- Heteroaromatic compound
- Imidazole
- Carboxamide group
- Fluorohydrin
- Halohydrin
- Secondary alcohol
- Secondary carboxylic acid amide
- Carboxylic acid derivative
- Azacycle
- Organoheterocyclic compound
- Organic oxoazanium
- Propargyl-type 1,3-dipolar organic compound
- Organofluoride
- Organohalogen compound
- Alkyl halide
- Alkyl fluoride
- Hydrocarbon derivative
- Organic oxide
- Alcohol
- Organic oxygen compound
- Carbonyl group
- Organonitrogen compound
- Organooxygen compound
- Organic salt
- Organic nitrogen compound
- Organic zwitterion
- 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 | | Show more...
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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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N-(2-Hydroxy-3,3,3-trifluoropropyl)-2-(2-nitro-1-imidazolyl)acetamide,2TMS,isomer #1 | C[Si](C)(C)OC(CN(C(=O)CN1C=CN=C1[N+](=O)[O-])[Si](C)(C)C)C(F)(F)F | 2042.8 | Semi standard non polar | 33892256 | N-(2-Hydroxy-3,3,3-trifluoropropyl)-2-(2-nitro-1-imidazolyl)acetamide,2TMS,isomer #1 | C[Si](C)(C)OC(CN(C(=O)CN1C=CN=C1[N+](=O)[O-])[Si](C)(C)C)C(F)(F)F | 2015.9 | Standard non polar | 33892256 | N-(2-Hydroxy-3,3,3-trifluoropropyl)-2-(2-nitro-1-imidazolyl)acetamide,2TMS,isomer #1 | C[Si](C)(C)OC(CN(C(=O)CN1C=CN=C1[N+](=O)[O-])[Si](C)(C)C)C(F)(F)F | 2185.5 | Standard polar | 33892256 | N-(2-Hydroxy-3,3,3-trifluoropropyl)-2-(2-nitro-1-imidazolyl)acetamide,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(CN(C(=O)CN1C=CN=C1[N+](=O)[O-])[Si](C)(C)C(C)(C)C)C(F)(F)F | 2463.9 | Semi standard non polar | 33892256 | N-(2-Hydroxy-3,3,3-trifluoropropyl)-2-(2-nitro-1-imidazolyl)acetamide,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(CN(C(=O)CN1C=CN=C1[N+](=O)[O-])[Si](C)(C)C(C)(C)C)C(F)(F)F | 2442.3 | Standard non polar | 33892256 | N-(2-Hydroxy-3,3,3-trifluoropropyl)-2-(2-nitro-1-imidazolyl)acetamide,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(CN(C(=O)CN1C=CN=C1[N+](=O)[O-])[Si](C)(C)C(C)(C)C)C(F)(F)F | 2381.6 | Standard polar | 33892256 |
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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 - N-(2-Hydroxy-3,3,3-trifluoropropyl)-2-(2-nitro-1-imidazolyl)acetamide GC-MS (Non-derivatized) - 70eV, Positive | splash10-0wou-7920000000-45f16dd998616b276010 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-(2-Hydroxy-3,3,3-trifluoropropyl)-2-(2-nitro-1-imidazolyl)acetamide GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-(2-Hydroxy-3,3,3-trifluoropropyl)-2-(2-nitro-1-imidazolyl)acetamide GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-(2-Hydroxy-3,3,3-trifluoropropyl)-2-(2-nitro-1-imidazolyl)acetamide GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-(2-Hydroxy-3,3,3-trifluoropropyl)-2-(2-nitro-1-imidazolyl)acetamide GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-(2-Hydroxy-3,3,3-trifluoropropyl)-2-(2-nitro-1-imidazolyl)acetamide GC-MS (TBDMS_1_2) - 70eV, Positive | Not Available | 2021-11-05 | 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 | 8057872 |
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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 | 9882197 |
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PDB ID | Not Available |
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ChEBI ID | Not Available |
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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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