Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:04:45 UTC |
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Update date | 2024-11-29 22:26:17 UTC |
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Primary ID | FDB000885 |
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Secondary Accession Numbers | |
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Chemical Information |
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FooDB Name | Hydroquinone |
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Description | Hydroquinone, also benzene-1,4-diol, is an aromatic organic compound which is a type of phenol, having the chemical formula C6H4(OH)2. Its chemical structure has two hydroxyl groups bonded to a benzene ring in a para position. Hydroquinone is commonly used as a biomarker for benzene exposure. The presence of hydroquinone in normal individuals stems mainly from direct dietary ingestion, catabolism of tyrosine and other substrates by gut bacteria, ingestion of arbutin containing foods, cigarette smoking, and the use of some over-the-counter medicines. Hydroquinone is a white granular solid at room temperature and pressure. The hydroxyl groups of hydroquinone are quite weakly acidic. Hydroquinone can lose an H+ from one of the hydroxyls to form a monophenolate ion or lose an H+ from both to form a diphenolate ion. Hydroquinone has a variety of uses principally associated with its action as a reducing agent which is soluble in water. It is a major component in most photographic developers where, with the compound Metol, it reduces silver halides to elemental silver. [HMDB]. Hydroquinone is found in many foods, some of which are kai-lan, agar, red bell pepper, and jostaberry. |
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CAS Number | 123-31-9 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C6H6O2 |
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IUPAC name | benzene-1,4-diol |
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InChI Identifier | InChI=1S/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H |
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InChI Key | QIGBRXMKCJKVMJ-UHFFFAOYSA-N |
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Isomeric SMILES | OC1=CC=C(O)C=C1 |
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Average Molecular Weight | 110.1106 |
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Monoisotopic Molecular Weight | 110.036779436 |
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Classification |
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Description | Belongs to the class of organic compounds known as hydroquinones. Hydroquinones are compounds containing a hydroquinone moiety, which consists of a benzene ring with a hydroxyl groups at positions 1 and 4. |
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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 | Benzenediols |
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Direct Parent | Hydroquinones |
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Alternative Parents | |
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Substituents | - Hydroquinone
- 1-hydroxy-2-unsubstituted benzenoid
- Monocyclic benzene moiety
- 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 | |
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Ontology |
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Physiological effect | Health effect: |
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Disposition | Route of exposure: Source: Biological location: |
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Role | Indirect biological role: Environmental role: Industrial application: |
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Physico-Chemical Properties |
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Physico-Chemical Properties - Experimental | |
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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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EI-MS | Mass Spectrum (Electron Ionization) | splash10-03di-9500000000-1fa8477944a662535e76 | 2014-09-20 | View Spectrum | GC-MS | Hydroquinone, 2 TMS, GC-MS Spectrum | splash10-0f79-2490000000-6b4fec222a3499d93790 | Spectrum | GC-MS | Hydroquinone, non-derivatized, GC-MS Spectrum | splash10-03di-9800000000-c90fd4986fea9691ecbf | Spectrum | GC-MS | Hydroquinone, non-derivatized, GC-MS Spectrum | splash10-03e9-9300000000-f8b11742557329691e8a | Spectrum | GC-MS | Hydroquinone, non-derivatized, GC-MS Spectrum | splash10-0f79-2490000000-6b4fec222a3499d93790 | Spectrum | GC-MS | Hydroquinone, non-derivatized, GC-MS Spectrum | splash10-0f79-2690000000-7306adcc7121a11d67cc | Spectrum | Predicted GC-MS | Hydroquinone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-03di-5900000000-954dc96d8e3eb85b8324 | Spectrum | Predicted GC-MS | Hydroquinone, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00e9-8950000000-512c0cf5ddc0b120ec8e | Spectrum | Predicted GC-MS | Hydroquinone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Hydroquinone, 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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MS/MS | LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated) | splash10-03di-9600000000-e670ba090cb27367db12 | 2012-07-25 | View Spectrum | MS/MS | LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated) | splash10-01p6-9000000000-5fc32c7688c1612df1e7 | 2012-07-25 | View Spectrum | MS/MS | LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated) | splash10-000i-9000000000-c5853ce8ef225ea5c353 | 2012-07-25 | View Spectrum | MS/MS | LC-MS/MS Spectrum - EI-B (Unknown) , Positive | splash10-03di-9800000000-c90fd4986fea9691ecbf | 2012-08-31 | View Spectrum | MS/MS | LC-MS/MS Spectrum - , negative | splash10-0a4i-0900000000-5635f0157cd37deb1121 | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - , positive | splash10-03di-2900000000-05be113033a709130eed | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-9600000000-e0d15b2e4ea35a7a76be | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 20V, Positive | splash10-01r6-9000000000-946504408977df40269a | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-0900000000-c16180dd26c127563155 | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 40V, Positive | splash10-03dl-9000000000-cea1cb486f12ea31e3a1 | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 10V, Positive | splash10-01ox-9000000000-3a9d5710c88793e698f1 | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9000000000-60eeaa79bff371773b2e | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-0900000000-3a9e293da186985db7fa | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 40V, Negative | splash10-0pb9-9000000000-84bb0a9b4c3cd16da2a7 | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-7900000000-2256214c81a3e04e01b7 | 2021-09-20 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-03di-0900000000-8d8328e4f7cd2ebaa27d | 2015-05-26 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03di-1900000000-9290fcb93f170fc3143f | 2015-05-26 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-01si-9200000000-9f707b9d0c4ad0b73b30 | 2015-05-26 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-0900000000-d3aae38632ac4c40fd4f | 2015-05-27 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-0900000000-74f15490ba4f49cf8c18 | 2015-05-27 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-9800000000-1cb01248e88fce387578 | 2015-05-27 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-0900000000-9f2c82efe2cba7470e17 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-0900000000-9f2c82efe2cba7470e17 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0f6x-9000000000-8213c13cc381b346f976 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-03di-0900000000-fd10fd64675560620b8d | 2021-09-22 | View Spectrum |
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NMR | Type | Description | | View |
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1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, experimental) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, DMSO-d6, experimental) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 15.08 MHz, DMSO-d6, experimental) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | | Spectrum | 2D NMR | [1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, H2O, experimental) | | Spectrum |
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External Links |
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ChemSpider ID | 764 |
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ChEMBL ID | CHEMBL537 |
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KEGG Compound ID | C00530 |
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Pubchem Compound ID | 785 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | Not Available |
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Phenol-Explorer ID | 660 |
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DrugBank ID | Not Available |
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HMDB ID | HMDB02434 |
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CRC / DFC (Dictionary of Food Compounds) ID | BLQ78-M:BLQ78-M |
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EAFUS ID | Not Available |
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Dr. Duke ID | HYDROQUINONE|P-HYDROQUINONE |
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BIGG ID | Not Available |
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KNApSAcK ID | C00002656 |
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HET ID | HQE |
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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 | Not Available |
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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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Biological Effects and Interactions |
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Health Effects / Bioactivities | |
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Enzymes | |
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Pathways | |
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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 | show |
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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). — Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.
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