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 23:22:16 UTC |
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Update Date | 2021-09-26 22:55:22 UTC |
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HMDB ID | HMDB0246343 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 4-Amino-2,3-xylenol |
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Description | 4-Amino-2,3-xylenol, also known as 2,6-DM-apap or 4-hydroxyxylidine, belongs to the class of organic compounds known as ortho cresols. These are organic compounds containing an ortho-cresol moiety, which consists of a benzene bearing one hydroxyl group at ring positions 1 and 2, respectively. Based on a literature review very few articles have been published on 4-Amino-2,3-xylenol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-amino-2,3-xylenol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-Amino-2,3-xylenol 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/C8H11NO/c1-5-6(2)8(10)4-3-7(5)9/h3-4,10H,9H2,1-2H3 |
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Synonyms | Value | Source |
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2,6-DM-APAP | HMDB | 2,6-Dimethylacetaminophen | HMDB | 4-Hydroxyxylidine | HMDB |
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Chemical Formula | C8H11NO |
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Average Molecular Weight | 137.182 |
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Monoisotopic Molecular Weight | 137.084063978 |
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IUPAC Name | 4-amino-2,3-dimethylphenol |
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Traditional Name | 4-amino-2,3-dimethylphenol |
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CAS Registry Number | Not Available |
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SMILES | CC1=C(N)C=CC(O)=C1C |
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InChI Identifier | InChI=1S/C8H11NO/c1-5-6(2)8(10)4-3-7(5)9/h3-4,10H,9H2,1-2H3 |
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InChI Key | UBKPLLYABUUFCE-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as ortho cresols. These are organic compounds containing an ortho-cresol moiety, which consists of a benzene bearing one hydroxyl group at ring positions 1 and 2, respectively. |
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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 | Cresols |
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Direct Parent | Ortho cresols |
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Alternative Parents | |
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Substituents | - Aminophenol
- M-cresol
- O-cresol
- Aniline or substituted anilines
- Xylene
- O-xylene
- P-aminophenol
- 1-hydroxy-2-unsubstituted benzenoid
- Monocyclic benzene moiety
- Hydrocarbon derivative
- Primary amine
- Amine
- Organonitrogen compound
- Organopnictogen compound
- Organic oxygen compound
- Organooxygen compound
- Organic nitrogen 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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4-Amino-2,3-xylenol,2TMS,isomer #1 | CC1=C(N[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C1C | 1639.9 | Semi standard non polar | 33892256 | 4-Amino-2,3-xylenol,2TMS,isomer #1 | CC1=C(N[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C1C | 1582.4 | Standard non polar | 33892256 | 4-Amino-2,3-xylenol,2TMS,isomer #1 | CC1=C(N[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C1C | 1669.1 | Standard polar | 33892256 | 4-Amino-2,3-xylenol,2TMS,isomer #2 | CC1=C(O)C=CC(N([Si](C)(C)C)[Si](C)(C)C)=C1C | 1734.6 | Semi standard non polar | 33892256 | 4-Amino-2,3-xylenol,2TMS,isomer #2 | CC1=C(O)C=CC(N([Si](C)(C)C)[Si](C)(C)C)=C1C | 1766.1 | Standard non polar | 33892256 | 4-Amino-2,3-xylenol,2TMS,isomer #2 | CC1=C(O)C=CC(N([Si](C)(C)C)[Si](C)(C)C)=C1C | 1754.9 | Standard polar | 33892256 | 4-Amino-2,3-xylenol,3TMS,isomer #1 | CC1=C(O[Si](C)(C)C)C=CC(N([Si](C)(C)C)[Si](C)(C)C)=C1C | 1697.0 | Semi standard non polar | 33892256 | 4-Amino-2,3-xylenol,3TMS,isomer #1 | CC1=C(O[Si](C)(C)C)C=CC(N([Si](C)(C)C)[Si](C)(C)C)=C1C | 1717.2 | Standard non polar | 33892256 | 4-Amino-2,3-xylenol,3TMS,isomer #1 | CC1=C(O[Si](C)(C)C)C=CC(N([Si](C)(C)C)[Si](C)(C)C)=C1C | 1644.5 | Standard polar | 33892256 | 4-Amino-2,3-xylenol,2TBDMS,isomer #1 | CC1=C(N[Si](C)(C)C(C)(C)C)C=CC(O[Si](C)(C)C(C)(C)C)=C1C | 2129.8 | Semi standard non polar | 33892256 | 4-Amino-2,3-xylenol,2TBDMS,isomer #1 | CC1=C(N[Si](C)(C)C(C)(C)C)C=CC(O[Si](C)(C)C(C)(C)C)=C1C | 2043.8 | Standard non polar | 33892256 | 4-Amino-2,3-xylenol,2TBDMS,isomer #1 | CC1=C(N[Si](C)(C)C(C)(C)C)C=CC(O[Si](C)(C)C(C)(C)C)=C1C | 1964.2 | Standard polar | 33892256 | 4-Amino-2,3-xylenol,2TBDMS,isomer #2 | CC1=C(O)C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1C | 2175.2 | Semi standard non polar | 33892256 | 4-Amino-2,3-xylenol,2TBDMS,isomer #2 | CC1=C(O)C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1C | 2169.9 | Standard non polar | 33892256 | 4-Amino-2,3-xylenol,2TBDMS,isomer #2 | CC1=C(O)C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1C | 1988.8 | Standard polar | 33892256 | 4-Amino-2,3-xylenol,3TBDMS,isomer #1 | CC1=C(O[Si](C)(C)C(C)(C)C)C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1C | 2387.6 | Semi standard non polar | 33892256 | 4-Amino-2,3-xylenol,3TBDMS,isomer #1 | CC1=C(O[Si](C)(C)C(C)(C)C)C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1C | 2347.7 | Standard non polar | 33892256 | 4-Amino-2,3-xylenol,3TBDMS,isomer #1 | CC1=C(O[Si](C)(C)C(C)(C)C)C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1C | 2057.5 | 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 - 4-Amino-2,3-xylenol GC-MS (Non-derivatized) - 70eV, Positive | splash10-000i-2900000000-3a54923782c17a41bc9e | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-Amino-2,3-xylenol GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-Amino-2,3-xylenol GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-Amino-2,3-xylenol GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-Amino-2,3-xylenol GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-Amino-2,3-xylenol 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 - 4-Amino-2,3-xylenol 10V, Positive-QTOF | splash10-000i-0900000000-7376092f51fdb2db68a1 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Amino-2,3-xylenol 20V, Positive-QTOF | splash10-059i-7900000000-7bcacc3a5e7146c7e657 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Amino-2,3-xylenol 40V, Positive-QTOF | splash10-0zfr-9100000000-5827d786795a9891c8c8 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Amino-2,3-xylenol 10V, Negative-QTOF | splash10-000i-0900000000-fe28cc44ee8cb00ea1f8 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Amino-2,3-xylenol 20V, Negative-QTOF | splash10-000i-2900000000-ee0a71b6c71107c9abb2 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Amino-2,3-xylenol 40V, Negative-QTOF | splash10-0f89-9700000000-f6bdc7e7f31cdcc035b0 | 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 | 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 | 13C NMR Spectrum (1D, 400 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 | 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 | 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 | 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 | 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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