Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2009-04-06 16:19:46 UTC |
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Update Date | 2023-02-21 17:17:38 UTC |
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HMDB ID | HMDB0012133 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 1,2-Benzoquinone |
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Description | 1,2-Benzoquinone, also known as catechol quinone or O-quinone, belongs to the class of organic compounds known as o-benzoquinones. These are benzoquinones where the two C=O groups are attached at the 1- and 2-positions, respectively. 1,2-Benzoquinone has been detected, but not quantified in, several different foods, such as chickens (Gallus gallus), green tea, red tea, domestic pigs (Sus scrofa domestica), and black tea. This could make 1,2-benzoquinone a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 1,2-Benzoquinone. |
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Structure | InChI=1S/C6H4O2/c7-5-3-1-2-4-6(5)8/h1-4H |
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Synonyms | Value | Source |
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2-Benzoquinone | ChEBI | 3,5-Cyclohexadiene-1,2-dione | ChEBI | Catechol quinone | ChEBI | Cyclohexa-3,5-diene-1,2-dione | ChEBI | O-Benzoquinone | ChEBI | O-Quinone | ChEBI | Ortho-benzoquinone | ChEBI | 3,5-Cyclohexadiene-1,2-dione (9ci) | HMDB | benzo-1,2-Quinone | HMDB | 1,2-Benzoquinone | KEGG |
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Chemical Formula | C6H4O2 |
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Average Molecular Weight | 108.0948 |
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Monoisotopic Molecular Weight | 108.021129372 |
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IUPAC Name | cyclohexa-3,5-diene-1,2-dione |
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Traditional Name | o-quinone |
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CAS Registry Number | 583-63-1 |
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SMILES | O=C1C=CC=CC1=O |
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InChI Identifier | InChI=1S/C6H4O2/c7-5-3-1-2-4-6(5)8/h1-4H |
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InChI Key | WOAHJDHKFWSLKE-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as o-benzoquinones. These are benzoquinones where the two C=O groups are attached at the 1- and 2-positions, respectively. |
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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 | Carbonyl compounds |
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Direct Parent | O-benzoquinones |
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Alternative Parents | |
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Substituents | - O-benzoquinone
- Organic oxide
- Hydrocarbon derivative
- Aliphatic homomonocyclic compound
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Molecular Framework | Aliphatic homomonocyclic compounds |
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External Descriptors | |
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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 | Solid |
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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 IndicesUnderivatized |
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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 - 1,2-Benzoquinone GC-MS (Non-derivatized) - 70eV, Positive | splash10-0pb9-9500000000-1a07fadb8f28ea959a28 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1,2-Benzoquinone 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 - 1,2-Benzoquinone 10V, Negative-QTOF | splash10-0a4i-0900000000-4fb61a2d97ea508989e9 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2-Benzoquinone 20V, Negative-QTOF | splash10-0a4i-0900000000-13ff869a1a7e1a44c970 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2-Benzoquinone 40V, Negative-QTOF | splash10-0pb9-9700000000-fc958adc5ffed240f9c2 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2-Benzoquinone 10V, Negative-QTOF | splash10-0a4i-0900000000-62ea0dd9303aae554ccd | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2-Benzoquinone 20V, Negative-QTOF | splash10-0a4i-1900000000-9766b1b7668b7abc65ba | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2-Benzoquinone 40V, Negative-QTOF | splash10-0gb9-9000000000-4b9fa2e26f51e3c17bd1 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2-Benzoquinone 10V, Positive-QTOF | splash10-0a4i-0900000000-59076600ed27ef7ff1ad | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2-Benzoquinone 20V, Positive-QTOF | splash10-0a4i-1900000000-03f8747e1c9926da750a | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2-Benzoquinone 40V, Positive-QTOF | splash10-0udi-9000000000-67fb84b6bf182032b41d | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2-Benzoquinone 10V, Positive-QTOF | splash10-0a59-7900000000-f5250ef56d23d42dfc73 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2-Benzoquinone 20V, Positive-QTOF | splash10-0ue9-9100000000-8398e0fee857c36bfc0c | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2-Benzoquinone 40V, Positive-QTOF | splash10-0udi-9000000000-a7b4f3fc126101b3970d | 2021-09-24 | 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) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum |
IR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+) | 2023-02-03 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+) | 2023-02-03 | FELIX lab | View Spectrum |
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