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 23:47:01 UTC |
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Update Date | 2021-09-26 22:56:03 UTC |
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HMDB ID | HMDB0246770 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 5-Chlorobenzo[d]isoxazol-3-ol |
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Description | 5-Chlorobenzo[d]isoxazol-3-ol, also known as cbio compound, belongs to the class of organic compounds known as benzisoxazolones. These are aromatic compounds containing a benzene ring fused to an isoxazolone moiety. Based on a literature review very few articles have been published on 5-Chlorobenzo[d]isoxazol-3-ol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 5-chlorobenzo[d]isoxazol-3-ol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 5-Chlorobenzo[d]isoxazol-3-ol 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/C7H4ClNO2/c8-4-1-2-6-5(3-4)7(10)9-11-6/h1-3H,(H,9,10) |
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Synonyms | Value | Source |
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5-Chlorobenzo(D)isoxazol-3-ol | HMDB | CBIO compound | HMDB |
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Chemical Formula | C7H4ClNO2 |
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Average Molecular Weight | 169.56 |
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Monoisotopic Molecular Weight | 168.9930561 |
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IUPAC Name | 5-chloro-2,3-dihydro-1,2-benzoxazol-3-one |
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Traditional Name | 5-chloro-2H-1,2-benzoxazol-3-one |
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CAS Registry Number | Not Available |
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SMILES | ClC1=CC2=C(ONC2=O)C=C1 |
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InChI Identifier | InChI=1S/C7H4ClNO2/c8-4-1-2-6-5(3-4)7(10)9-11-6/h1-3H,(H,9,10) |
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InChI Key | WIZWHBRFTCYPDN-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as benzisoxazolones. These are aromatic compounds containing a benzene ring fused to an isoxazolone moiety. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Benzisoxazoles |
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Sub Class | Benzisoxazolones |
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Direct Parent | Benzisoxazolones |
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Alternative Parents | |
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Substituents | - Benzisoxazolone
- Aryl chloride
- Aryl halide
- Benzenoid
- Azole
- Heteroaromatic compound
- Isoxazole
- Lactam
- Oxacycle
- Azacycle
- Organochloride
- Organohalogen compound
- Organic nitrogen compound
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Organonitrogen compound
- Organooxygen compound
- 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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5-Chlorobenzo[d]isoxazol-3-ol,1TMS,isomer #1 | C[Si](C)(C)N1OC2=CC=C(Cl)C=C2C1=O | 1725.2 | Semi standard non polar | 33892256 | 5-Chlorobenzo[d]isoxazol-3-ol,1TMS,isomer #1 | C[Si](C)(C)N1OC2=CC=C(Cl)C=C2C1=O | 1717.4 | Standard non polar | 33892256 | 5-Chlorobenzo[d]isoxazol-3-ol,1TMS,isomer #1 | C[Si](C)(C)N1OC2=CC=C(Cl)C=C2C1=O | 2061.4 | Standard polar | 33892256 | 5-Chlorobenzo[d]isoxazol-3-ol,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N1OC2=CC=C(Cl)C=C2C1=O | 1951.2 | Semi standard non polar | 33892256 | 5-Chlorobenzo[d]isoxazol-3-ol,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N1OC2=CC=C(Cl)C=C2C1=O | 1915.1 | Standard non polar | 33892256 | 5-Chlorobenzo[d]isoxazol-3-ol,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N1OC2=CC=C(Cl)C=C2C1=O | 2170.7 | 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 - 5-Chlorobenzo[d]isoxazol-3-ol GC-MS (Non-derivatized) - 70eV, Positive | splash10-014r-1900000000-4db1ab451cc34549e748 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 5-Chlorobenzo[d]isoxazol-3-ol 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 - 5-Chlorobenzo[d]isoxazol-3-ol 10V, Positive-QTOF | splash10-00di-0900000000-b64f4a6255327486b59a | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Chlorobenzo[d]isoxazol-3-ol 20V, Positive-QTOF | splash10-00di-0900000000-b64f4a6255327486b59a | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Chlorobenzo[d]isoxazol-3-ol 40V, Positive-QTOF | splash10-000l-3900000000-85bdd81085b77b89e9ad | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Chlorobenzo[d]isoxazol-3-ol 10V, Negative-QTOF | splash10-014i-0900000000-17303fd327c77e9416c7 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Chlorobenzo[d]isoxazol-3-ol 20V, Negative-QTOF | splash10-014i-0900000000-17303fd327c77e9416c7 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Chlorobenzo[d]isoxazol-3-ol 40V, Negative-QTOF | splash10-014i-0900000000-17303fd327c77e9416c7 | 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) | 2021-10-13 | Wishart Lab | View Spectrum | 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, 1000 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, 200 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, 300 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 | 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 | 1H NMR Spectrum (1D, 500 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, 600 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, 700 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, 800 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 | 13C NMR Spectrum (1D, 900 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 |
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