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 10:16:56 UTC |
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Update Date | 2021-09-26 23:04:56 UTC |
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HMDB ID | HMDB0252395 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Fluparoxan |
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Description | 10-fluoro-2,8-dioxa-5-azatricyclo[7.4.0.0³,⁷]trideca-1(13),9,11-triene belongs to the class of organic compounds known as alkyl aryl ethers. These are organic compounds containing the alkyl aryl ether functional group with the generic formula R-O-R' , where R is an alkyl group and R' is an aryl group. Based on a literature review very few articles have been published on 10-fluoro-2,8-dioxa-5-azatricyclo[7.4.0.0³,⁷]trideca-1(13),9,11-triene. This compound has been identified in human blood as reported by (PMID: 31557052 ). Fluparoxan is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Fluparoxan 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/C10H10FNO2/c11-6-2-1-3-7-10(6)14-9-5-12-4-8(9)13-7/h1-3,8-9,12H,4-5H2 |
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Synonyms | Not Available |
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Chemical Formula | C10H10FNO2 |
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Average Molecular Weight | 195.193 |
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Monoisotopic Molecular Weight | 195.069556729 |
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IUPAC Name | 10-fluoro-2,8-dioxa-5-azatricyclo[7.4.0.0^{3,7}]trideca-1(9),10,12-triene |
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Traditional Name | 10-fluoro-2,8-dioxa-5-azatricyclo[7.4.0.0^{3,7}]trideca-1(9),10,12-triene |
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CAS Registry Number | Not Available |
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SMILES | FC1=CC=CC2=C1OC1CNCC1O2 |
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InChI Identifier | InChI=1S/C10H10FNO2/c11-6-2-1-3-7-10(6)14-9-5-12-4-8(9)13-7/h1-3,8-9,12H,4-5H2 |
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InChI Key | XSOUHEXVEOQRKJ-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as alkyl aryl ethers. These are organic compounds containing the alkyl aryl ether functional group with the generic formula R-O-R' , where R is an alkyl group and R' is an aryl group. |
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Kingdom | Organic compounds |
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Super Class | Organic oxygen compounds |
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Class | Organooxygen compounds |
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Sub Class | Ethers |
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Direct Parent | Alkyl aryl ethers |
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Alternative Parents | |
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Substituents | - Alkyl aryl ether
- Aryl fluoride
- Aryl halide
- Para-dioxin
- Benzenoid
- Pyrrolidine
- Secondary amine
- Secondary aliphatic amine
- Organoheterocyclic compound
- Azacycle
- Oxacycle
- Organic nitrogen compound
- Organonitrogen compound
- Organofluoride
- Organohalogen compound
- Amine
- Hydrocarbon derivative
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic 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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Fluparoxan,1TMS,isomer #1 | C[Si](C)(C)N1CC2OC3=CC=CC(F)=C3OC2C1 | 1723.2 | Semi standard non polar | 33892256 | Fluparoxan,1TMS,isomer #1 | C[Si](C)(C)N1CC2OC3=CC=CC(F)=C3OC2C1 | 1629.3 | Standard non polar | 33892256 | Fluparoxan,1TMS,isomer #1 | C[Si](C)(C)N1CC2OC3=CC=CC(F)=C3OC2C1 | 2260.2 | Standard polar | 33892256 | Fluparoxan,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N1CC2OC3=CC=CC(F)=C3OC2C1 | 1946.9 | Semi standard non polar | 33892256 | Fluparoxan,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N1CC2OC3=CC=CC(F)=C3OC2C1 | 1861.8 | Standard non polar | 33892256 | Fluparoxan,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N1CC2OC3=CC=CC(F)=C3OC2C1 | 2447.3 | 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 - Fluparoxan GC-MS (Non-derivatized) - 70eV, Positive | splash10-016v-4900000000-79e0d0e05f7e472d4b74 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Fluparoxan 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 - Fluparoxan 10V, Positive-QTOF | splash10-0002-0900000000-16cd8aa0b8693dbf67d3 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Fluparoxan 20V, Positive-QTOF | splash10-0002-0900000000-3040e8ef1bfdc3e70976 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Fluparoxan 40V, Positive-QTOF | splash10-016u-6900000000-0daedecadbd92a0c6ad1 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Fluparoxan 10V, Negative-QTOF | splash10-0006-0900000000-b5af8a2bc6725da81157 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Fluparoxan 20V, Negative-QTOF | splash10-0006-1900000000-c92aeac0814eb2e32a30 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Fluparoxan 40V, Negative-QTOF | splash10-00or-3900000000-5696ccef1cb0d88da655 | 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) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum |
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