| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:06:17 UTC |
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| Update date | 2019-11-26 03:00:05 UTC |
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| Primary ID | FDB004549 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | O-Quinone |
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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 teas (Camellia sinensis), red tea, milk (cow), black tea, and green 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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| CAS Number | 583-63-1 |
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| Structure | |
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| Synonyms | | Synonym | 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 | | Benzo-1,2-quinone | biospider | | Ortho-Benzoquinone | biospider |
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| Predicted Properties | |
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| Chemical Formula | C6H4O2 |
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| IUPAC name | cyclohexa-3,5-diene-1,2-dione |
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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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| Isomeric SMILES | O=C1C=CC=CC1=O |
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| Average Molecular Weight | 108.0948 |
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| Monoisotopic Molecular Weight | 108.021129372 |
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| Classification |
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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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| Disposition | Route of exposure: Source: |
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| Physico-Chemical Properties |
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| Physico-Chemical Properties - Experimental | | Property | Value | Reference |
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| Physical state | Solid | |
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| Physical Description | Not Available | |
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| Mass Composition | Not Available | |
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| Melting Point | Not Available | |
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| Boiling Point | Not Available | |
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| Experimental Water Solubility | Not Available | |
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| Experimental logP | Not Available | |
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| Experimental pKa | Not Available | |
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| Isoelectric point | Not Available | |
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| Charge | Not Available | |
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| Optical Rotation | Not Available | |
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| Spectroscopic UV Data | Not Available | |
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| Density | Not Available | |
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| Refractive Index | Not Available | |
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| Spectra |
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| Spectra | |
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| EI-MS/GC-MS | | Type | Description | Splash Key | View |
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| Predicted GC-MS | O-Quinone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0pb9-9500000000-1a07fadb8f28ea959a28 | Spectrum | | Predicted GC-MS | O-Quinone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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| MS/MS | | Type | Description | Splash Key | View |
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| Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4i-0900000000-59076600ed27ef7ff1ad | 2016-06-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-1900000000-03f8747e1c9926da750a | 2016-06-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0udi-9000000000-67fb84b6bf182032b41d | 2016-06-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-0900000000-4fb61a2d97ea508989e9 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-0900000000-13ff869a1a7e1a44c970 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0pb9-9700000000-fc958adc5ffed240f9c2 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-0900000000-62ea0dd9303aae554ccd | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-1900000000-9766b1b7668b7abc65ba | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0gb9-9000000000-4b9fa2e26f51e3c17bd1 | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a59-7900000000-f5250ef56d23d42dfc73 | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0ue9-9100000000-8398e0fee857c36bfc0c | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0udi-9000000000-a7b4f3fc126101b3970d | 2021-09-24 | View Spectrum |
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| NMR | Not Available |
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| External Links |
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| ChemSpider ID | 10941 |
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| ChEMBL ID | Not Available |
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| KEGG Compound ID | C02351 |
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| Pubchem Compound ID | 11421 |
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| Pubchem Substance ID | Not Available |
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| ChEBI ID | 17253 |
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| Phenol-Explorer ID | Not Available |
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| DrugBank ID | Not Available |
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| HMDB ID | HMDB12133 |
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| CRC / DFC (Dictionary of Food Compounds) ID | Not Available |
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| EAFUS ID | Not Available |
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| Dr. Duke ID | O-QUINONE |
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| BIGG ID | Not Available |
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| KNApSAcK ID | Not Available |
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| HET ID | Not Available |
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| Food Biomarker Ontology | Not Available |
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| VMH ID | Not Available |
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| Flavornet ID | Not Available |
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| GoodScent ID | Not Available |
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| SuperScent ID | Not Available |
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| Wikipedia ID | 1,2-Benzoquinone |
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| Phenol-Explorer Metabolite ID | Not Available |
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| Duplicate IDS | Not Available |
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| Old DFC IDS | Not Available |
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| Associated Foods |
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| Food | Content Range | Average | Reference |
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| Food | | | Reference |
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| Biological Effects and Interactions |
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| Health Effects / Bioactivities | Not Available |
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| Enzymes | Not Available |
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| Pathways | Not Available |
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| Metabolism | Not Available |
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| Biosynthesis | Not Available |
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| Organoleptic Properties |
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| Flavours | Not Available |
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| Files |
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| MSDS | Not Available |
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| References |
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| Synthesis Reference | Not Available |
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| General Reference | Not Available |
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| Content Reference | — Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).
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