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 22:00:35 UTC |
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Update Date | 2021-09-26 22:52:58 UTC |
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HMDB ID | HMDB0244883 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 1H-Indazol-3-ol |
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Description | 1H-Indazol-3-ol, also known as 3-indazolinone, belongs to the class of organic compounds known as indazoles. Indazoles are compounds containing an indazole, which is structurally characterized by a pyrazole fused to a benzene. Based on a literature review very few articles have been published on 1H-Indazol-3-ol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1h-indazol-3-ol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1H-Indazol-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/C7H6N2O/c10-7-5-3-1-2-4-6(5)8-9-7/h1-4H,(H2,8,9,10) |
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Synonyms | Value | Source |
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3-Indazolinone | HMDB |
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Chemical Formula | C7H6N2O |
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Average Molecular Weight | 134.138 |
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Monoisotopic Molecular Weight | 134.048012821 |
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IUPAC Name | 1H-indazol-3-ol |
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Traditional Name | 1H-indazol-3-ol |
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CAS Registry Number | Not Available |
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SMILES | OC1=NNC2=CC=CC=C12 |
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InChI Identifier | InChI=1S/C7H6N2O/c10-7-5-3-1-2-4-6(5)8-9-7/h1-4H,(H2,8,9,10) |
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InChI Key | SWEICGMKXPNXNU-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as indazoles. Indazoles are compounds containing an indazole, which is structurally characterized by a pyrazole fused to a benzene. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Benzopyrazoles |
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Sub Class | Indazoles |
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Direct Parent | Indazoles |
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Alternative Parents | |
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Substituents | - Benzopyrazole
- Indazole
- Pyrazolinone
- Benzenoid
- Azole
- Pyrazole
- Heteroaromatic compound
- Vinylogous amide
- Lactam
- Azacycle
- Hydrocarbon derivative
- Organic oxide
- Organooxygen compound
- Organonitrogen compound
- Organopnictogen compound
- Organic oxygen compound
- Organic nitrogen 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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1H-Indazol-3-ol,2TMS,isomer #1 | C[Si](C)(C)OC1=NN([Si](C)(C)C)C2=CC=CC=C12 | 1680.2 | Semi standard non polar | 33892256 | 1H-Indazol-3-ol,2TMS,isomer #1 | C[Si](C)(C)OC1=NN([Si](C)(C)C)C2=CC=CC=C12 | 1647.7 | Standard non polar | 33892256 | 1H-Indazol-3-ol,2TMS,isomer #1 | C[Si](C)(C)OC1=NN([Si](C)(C)C)C2=CC=CC=C12 | 1865.6 | Standard polar | 33892256 | 1H-Indazol-3-ol,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=NN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12 | 2079.2 | Semi standard non polar | 33892256 | 1H-Indazol-3-ol,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=NN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12 | 2068.9 | Standard non polar | 33892256 | 1H-Indazol-3-ol,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=NN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12 | 2104.2 | 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-Indazol-3-ol GC-MS (Non-derivatized) - 70eV, Positive | splash10-053r-1900000000-8eed85b1d3b36b126b12 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1H-Indazol-3-ol GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1H-Indazol-3-ol GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1H-Indazol-3-ol GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1H-Indazol-3-ol GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1H-Indazol-3-ol 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 - 1H-Indazol-3-ol 10V, Positive-QTOF | splash10-000i-0900000000-75ef781c1a0c6800085e | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1H-Indazol-3-ol 20V, Positive-QTOF | splash10-0f79-3900000000-492c145de4d2e30a4f0b | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1H-Indazol-3-ol 40V, Positive-QTOF | splash10-014i-9600000000-5b5215673f9dcaaa32f9 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1H-Indazol-3-ol 10V, Negative-QTOF | splash10-001i-0900000000-4330245cad69e9731b3a | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1H-Indazol-3-ol 20V, Negative-QTOF | splash10-000x-8900000000-3eb7d425fbfe4cd29d36 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1H-Indazol-3-ol 40V, Negative-QTOF | splash10-000x-8900000000-b74ea5e4bb36581e0750 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1H-Indazol-3-ol 10V, Positive-QTOF | splash10-000i-0900000000-cafa90882a7adcd50820 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1H-Indazol-3-ol 20V, Positive-QTOF | splash10-004r-9800000000-a2ed8f95c407680536ad | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1H-Indazol-3-ol 40V, Positive-QTOF | splash10-004i-9000000000-5373506d62a4bf025466 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1H-Indazol-3-ol 10V, Negative-QTOF | splash10-001i-0900000000-bcdfa2ff9de1249fbb60 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1H-Indazol-3-ol 20V, Negative-QTOF | splash10-001i-1900000000-cfe4a93bb21c263714b1 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1H-Indazol-3-ol 40V, Negative-QTOF | splash10-004i-9000000000-184518c9a583bc6fa242 | 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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