Record Information |
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Version | 1.0 |
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Creation date | 2011-09-21 00:24:23 UTC |
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Update date | 2015-07-21 06:57:30 UTC |
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Primary ID | FDB023081 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 4-Nitrocatechol |
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Description | 4-Nitrocatechol is the by-product of the hydroxylation of 4-Nitrophenol by the human cytochrome P450 (CYP) 2E1. This reaction is a useful metabolic marker for the presence of functional cytochrome P450 2E1 in mammalian cell microsomes. Hepatic and extrahepatic microsomal cytochrome P450 isozymes further catalyze the reduction of p-nitrocatechol to p-aminophenol. (PMID: 8267647, 8214571, 8267647) [HMDB] |
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CAS Number | 3316-09-4 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C6H5NO4 |
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IUPAC name | 4-nitrobenzene-1,2-diol |
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InChI Identifier | InChI=1S/C6H5NO4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H |
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InChI Key | XJNPNXSISMKQEX-UHFFFAOYSA-N |
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Isomeric SMILES | OC1=CC=C(C=C1O)[N+]([O-])=O |
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Average Molecular Weight | 155.1082 |
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Monoisotopic Molecular Weight | 155.021857653 |
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Classification |
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Description | Belongs to the class of organic compounds known as nitrophenols. Nitrophenols are compounds containing a nitrophenol moiety, which consists of a benzene ring bearing both a hydroxyl group and a nitro group on two different ring carbon atoms. |
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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 | Nitrophenols |
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Direct Parent | Nitrophenols |
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Alternative Parents | |
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Substituents | - Nitrophenol
- Nitrobenzene
- Nitroaromatic compound
- Catechol
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Monocyclic benzene moiety
- C-nitro compound
- Organic nitro compound
- Organic oxoazanium
- Allyl-type 1,3-dipolar organic compound
- Propargyl-type 1,3-dipolar organic compound
- Organic 1,3-dipolar compound
- Organonitrogen compound
- Hydrocarbon derivative
- Organic oxide
- Organooxygen compound
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen 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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Disposition | Source: |
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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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GC-MS | 4-Nitrocatechol, non-derivatized, GC-MS Spectrum | splash10-001s-1950000000-faaf15fd1ec113f2b54e | Spectrum | GC-MS | 4-Nitrocatechol, non-derivatized, GC-MS Spectrum | splash10-001s-1950000000-faaf15fd1ec113f2b54e | Spectrum | GC-MS | 4-Nitrocatechol, non-derivatized, GC-MS Spectrum | splash10-001s-1950000000-faaf15fd1ec113f2b54e | Spectrum | GC-MS | 4-Nitrocatechol, non-derivatized, GC-MS Spectrum | splash10-001s-1950000000-faaf15fd1ec113f2b54e | Spectrum | Predicted GC-MS | 4-Nitrocatechol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0a4i-4900000000-02b39e2d157c3829375f | Spectrum | Predicted GC-MS | 4-Nitrocatechol, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00di-8390000000-9ce3af1465a211c62c08 | Spectrum | Predicted GC-MS | 4-Nitrocatechol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 4-Nitrocatechol, 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 - 35V, Negative | splash10-0fk9-1900000000-20992826e1c86b042245 | 2021-09-20 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4i-0900000000-cf479fcf220611c7c282 | 2017-07-26 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0002-0900000000-a438cfc44009c80ae2b1 | 2017-07-26 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0f92-3900000000-6a688f91418ed25d4aad | 2017-07-26 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-0900000000-3a1438af5cfdd1a76453 | 2017-07-26 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0udi-0900000000-64163bd65bd38adfb2cf | 2017-07-26 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0udl-3900000000-f9fb9e7b1ada6519c087 | 2017-07-26 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4i-0900000000-dd65e28b5507a1abfb0e | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-2900000000-ff3f84d5fc5d45d608e5 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0udi-9000000000-db86a62064c6c13c1639 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-0900000000-c23d0f4048cedb728ea2 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0udi-2900000000-0a7ee2badf00f8f5f00e | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0002-9000000000-a0441e6336543cb88423 | 2021-09-24 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 2745027 |
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ChEMBL ID | CHEMBL42423 |
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KEGG Compound ID | C02235 |
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Pubchem Compound ID | 3505109 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | 16318 |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | DB03407 |
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HMDB ID | HMDB02916 |
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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 | Not Available |
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BIGG ID | Not Available |
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KNApSAcK ID | Not Available |
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HET ID | 4NC |
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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 | 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 | |
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