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 22:49:09 UTC |
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Update Date | 2021-09-26 22:54:26 UTC |
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HMDB ID | HMDB0245766 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 3-((Aminooxy)methyl)phenol |
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Description | 3-((Aminooxy)methyl)phenol, also known as NSD 1024 hydrochloride, belongs to the class of organic compounds known as 1-hydroxy-4-unsubstituted benzenoids. These are phenols that are unsubstituted at the 4-position. Based on a literature review very few articles have been published on 3-((Aminooxy)methyl)phenol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-((aminooxy)methyl)phenol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-((Aminooxy)methyl)phenol 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/C7H9NO2/c8-10-5-6-2-1-3-7(9)4-6/h1-4,9H,5,8H2 |
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Synonyms | Value | Source |
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NSD 1024 Hydrochloride | HMDB |
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Chemical Formula | C7H9NO2 |
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Average Molecular Weight | 139.154 |
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Monoisotopic Molecular Weight | 139.063328534 |
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IUPAC Name | 3-[(aminooxy)methyl]phenol |
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Traditional Name | 3-[(aminooxy)methyl]phenol |
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CAS Registry Number | Not Available |
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SMILES | NOCC1=CC(O)=CC=C1 |
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InChI Identifier | InChI=1S/C7H9NO2/c8-10-5-6-2-1-3-7(9)4-6/h1-4,9H,5,8H2 |
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InChI Key | YYNLEFBYJNNGQA-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as 1-hydroxy-4-unsubstituted benzenoids. These are phenols that are unsubstituted at the 4-position. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Phenols |
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Sub Class | 1-hydroxy-4-unsubstituted benzenoids |
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Direct Parent | 1-hydroxy-4-unsubstituted benzenoids |
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Alternative Parents | |
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Substituents | - 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Monocyclic benzene moiety
- Organic nitrogen compound
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic 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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3-((Aminooxy)methyl)phenol,2TMS,isomer #1 | C[Si](C)(C)NOCC1=CC=CC(O[Si](C)(C)C)=C1 | 1578.0 | Semi standard non polar | 33892256 | 3-((Aminooxy)methyl)phenol,2TMS,isomer #1 | C[Si](C)(C)NOCC1=CC=CC(O[Si](C)(C)C)=C1 | 1608.1 | Standard non polar | 33892256 | 3-((Aminooxy)methyl)phenol,2TMS,isomer #1 | C[Si](C)(C)NOCC1=CC=CC(O[Si](C)(C)C)=C1 | 1745.9 | Standard polar | 33892256 | 3-((Aminooxy)methyl)phenol,2TMS,isomer #2 | C[Si](C)(C)N(OCC1=CC=CC(O)=C1)[Si](C)(C)C | 1804.5 | Semi standard non polar | 33892256 | 3-((Aminooxy)methyl)phenol,2TMS,isomer #2 | C[Si](C)(C)N(OCC1=CC=CC(O)=C1)[Si](C)(C)C | 1781.2 | Standard non polar | 33892256 | 3-((Aminooxy)methyl)phenol,2TMS,isomer #2 | C[Si](C)(C)N(OCC1=CC=CC(O)=C1)[Si](C)(C)C | 1950.1 | Standard polar | 33892256 | 3-((Aminooxy)methyl)phenol,3TMS,isomer #1 | C[Si](C)(C)OC1=CC=CC(CON([Si](C)(C)C)[Si](C)(C)C)=C1 | 1810.8 | Semi standard non polar | 33892256 | 3-((Aminooxy)methyl)phenol,3TMS,isomer #1 | C[Si](C)(C)OC1=CC=CC(CON([Si](C)(C)C)[Si](C)(C)C)=C1 | 1741.5 | Standard non polar | 33892256 | 3-((Aminooxy)methyl)phenol,3TMS,isomer #1 | C[Si](C)(C)OC1=CC=CC(CON([Si](C)(C)C)[Si](C)(C)C)=C1 | 1732.3 | Standard polar | 33892256 | 3-((Aminooxy)methyl)phenol,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NOCC1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1 | 2043.6 | Semi standard non polar | 33892256 | 3-((Aminooxy)methyl)phenol,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NOCC1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1 | 2017.9 | Standard non polar | 33892256 | 3-((Aminooxy)methyl)phenol,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NOCC1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1 | 2031.5 | Standard polar | 33892256 | 3-((Aminooxy)methyl)phenol,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N(OCC1=CC=CC(O)=C1)[Si](C)(C)C(C)(C)C | 2208.9 | Semi standard non polar | 33892256 | 3-((Aminooxy)methyl)phenol,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N(OCC1=CC=CC(O)=C1)[Si](C)(C)C(C)(C)C | 2176.7 | Standard non polar | 33892256 | 3-((Aminooxy)methyl)phenol,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N(OCC1=CC=CC(O)=C1)[Si](C)(C)C(C)(C)C | 2083.1 | Standard polar | 33892256 | 3-((Aminooxy)methyl)phenol,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC=CC(CON([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1 | 2477.6 | Semi standard non polar | 33892256 | 3-((Aminooxy)methyl)phenol,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC=CC(CON([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1 | 2320.9 | Standard non polar | 33892256 | 3-((Aminooxy)methyl)phenol,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC=CC(CON([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1 | 2094.1 | 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 - 3-((Aminooxy)methyl)phenol GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a4i-2900000000-65b57d3ffd8690683369 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-((Aminooxy)methyl)phenol GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-((Aminooxy)methyl)phenol GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-((Aminooxy)methyl)phenol GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-((Aminooxy)methyl)phenol GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-((Aminooxy)methyl)phenol 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 - 3-((Aminooxy)methyl)phenol 10V, Positive-QTOF | splash10-0a4i-1900000000-8d6055f747c26dd294b1 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-((Aminooxy)methyl)phenol 20V, Positive-QTOF | splash10-0a4l-9700000000-5b40ab2e782d7d3d5f16 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-((Aminooxy)methyl)phenol 40V, Positive-QTOF | splash10-0006-9200000000-5e86a5eaa1c0350ebb01 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-((Aminooxy)methyl)phenol 10V, Negative-QTOF | splash10-000l-4900000000-f64eaa11457cd6c0b4fe | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-((Aminooxy)methyl)phenol 20V, Negative-QTOF | splash10-0abc-4900000000-82cc5674272d7869771d | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-((Aminooxy)methyl)phenol 40V, Negative-QTOF | splash10-0006-9100000000-e38d54dc4a23b6674cd1 | 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 | 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 | 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 | 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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