Record Information |
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Version | 1.0 |
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Creation date | 2011-09-21 00:15:01 UTC |
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Update date | 2019-11-26 03:21:03 UTC |
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Primary ID | FDB022503 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 4-Nitrophenol |
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Description | 4-Nitrophenol, also known as niphen or PNP, 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. 4-Nitrophenol is an extremely weak basic (essentially neutral) compound (based on its pKa). 4-Nitrophenol exists in all living species, ranging from bacteria to humans. 4-Nitrophenol has been detected, but not quantified in, milk (cow). This could make 4-nitrophenol a potential biomarker for the consumption of these foods. 4-Nitrophenol is a potentially toxic compound. |
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CAS Number | 100-02-7 |
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Structure | |
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Synonyms | Synonym | Source |
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4-Hydroxynitrobenzene | ChEBI | Niphen | ChEBI | p-Hydroxynitrobenzene | ChEBI | p-Nitrophenol | ChEBI | Paranitrophenol | ChEBI | PNP | ChEBI | Mononitrophenol | HMDB | 1-Hydroxy-4-nitrobenzene | HMDB | 4-Nitrophenol, (18)O-labeled CPD | HMDB | 4-Nitrophenol, 1-(13)C-labeled CPD | HMDB | 4-Nitrophenol, manganese (2+) salt | HMDB | 4-Nitrophenol, silver(2+) salt | HMDB | 4-Nitrophenol, sodium salt, (2:1), dihydrate | HMDB | 4-Nitrophenol, tin (4+) salt | HMDB | 4-Nitrophenol, 2,6-(13)C2-labeled CPD | HMDB | 4-Nitrophenol, 2-(14)C-labeled CPD | HMDB | 4-Nitrophenol, copper(1+) salt | HMDB | 4-Nitrophenol, potassium salt | HMDB | 4-Nitrophenol, tin (2+) salt | HMDB | 4-Nitrophenol, 14C-labeled CPD | HMDB | 4-Nitrophenol, ammonium salt | HMDB | 4-Nitrophenol, ion(1-) | HMDB | 4-Nitrophenol, ion(1-) hydride | HMDB | 4-Nitrophenol, sodium salt | HMDB | 4-Nitrophenol, 2,6-(14)C2-labeled CPD | HMDB | 4-Nitrophenol, aluminum salt | HMDB | 4-Nitrophenol, cesium salt | HMDB | 4-Nitrophenol, iron(3+) salt | HMDB | 4-Nitrophenol, lithium salt | HMDB | 4-Nitrophenol, manganese salt | HMDB | 4-Nitrophenol, zinc salt | HMDB | 4-Hydroxy-1-nitrobenzene | HMDB | 4-Nitrophenolate | HMDB | 4-Nitrophenol | HMDB |
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Predicted Properties | |
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Chemical Formula | C6H5NO3 |
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IUPAC name | 4-nitrophenol |
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InChI Identifier | InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H |
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InChI Key | BTJIUGUIPKRLHP-UHFFFAOYSA-N |
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Isomeric SMILES | OC1=CC=C(C=C1)[N+]([O-])=O |
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Average Molecular Weight | 139.1088 |
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Monoisotopic Molecular Weight | 139.026943031 |
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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
- 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
- Organooxygen compound
- Organonitrogen compound
- Organic oxide
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Hydrocarbon derivative
- 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 | Environmental role: Industrial application: |
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Physico-Chemical Properties - Experimental |
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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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EI-MS | Mass Spectrum (Electron Ionization) | splash10-00kr-9300000000-d76f14df8da868057d44 | 2014-09-20 | View Spectrum | GC-MS | 4-Nitrophenol, non-derivatized, GC-MS Spectrum | splash10-00kr-9200000000-6a367c2627bf30cad163 | Spectrum | GC-MS | 4-Nitrophenol, non-derivatized, GC-MS Spectrum | splash10-00or-9500000000-a23a22fc322241325904 | Spectrum | GC-MS | 4-Nitrophenol, non-derivatized, GC-MS Spectrum | splash10-000i-9400000000-670d24ff2b2b121a7ab8 | Spectrum | GC-MS | 4-Nitrophenol, non-derivatized, GC-MS Spectrum | splash10-000i-9400000000-b5aea5436a88b29179e9 | Spectrum | GC-MS | 4-Nitrophenol, non-derivatized, GC-MS Spectrum | splash10-05n0-9300000000-f284a324180bf4d7ffc2 | Spectrum | GC-MS | 4-Nitrophenol, non-derivatized, GC-MS Spectrum | splash10-0006-2009127011-85632179856636169d28 | Spectrum | GC-MS | 4-Nitrophenol, non-derivatized, GC-MS Spectrum | splash10-0f6t-1900000000-70af7d7902cd35a26f29 | Spectrum | GC-MS | 4-Nitrophenol, non-derivatized, GC-MS Spectrum | splash10-00kr-9200000000-6a367c2627bf30cad163 | Spectrum | GC-MS | 4-Nitrophenol, non-derivatized, GC-MS Spectrum | splash10-00or-9500000000-a23a22fc322241325904 | Spectrum | GC-MS | 4-Nitrophenol, non-derivatized, GC-MS Spectrum | splash10-000i-9400000000-670d24ff2b2b121a7ab8 | Spectrum | GC-MS | 4-Nitrophenol, non-derivatized, GC-MS Spectrum | splash10-000i-9400000000-b5aea5436a88b29179e9 | Spectrum | GC-MS | 4-Nitrophenol, non-derivatized, GC-MS Spectrum | splash10-05n0-9300000000-f284a324180bf4d7ffc2 | Spectrum | GC-MS | 4-Nitrophenol, non-derivatized, GC-MS Spectrum | splash10-0006-2009127011-85632179856636169d28 | Spectrum | GC-MS | 4-Nitrophenol, non-derivatized, GC-MS Spectrum | splash10-0f6t-1900000000-70af7d7902cd35a26f29 | Spectrum | GC-MS | 4-Nitrophenol, non-derivatized, GC-MS Spectrum | splash10-00kr-9200000000-6a367c2627bf30cad163 | Spectrum | GC-MS | 4-Nitrophenol, non-derivatized, GC-MS Spectrum | splash10-00or-9500000000-a23a22fc322241325904 | Spectrum | GC-MS | 4-Nitrophenol, non-derivatized, GC-MS Spectrum | splash10-000i-9400000000-670d24ff2b2b121a7ab8 | Spectrum | GC-MS | 4-Nitrophenol, non-derivatized, GC-MS Spectrum | splash10-000i-9400000000-b5aea5436a88b29179e9 | Spectrum | GC-MS | 4-Nitrophenol, non-derivatized, GC-MS Spectrum | splash10-05n0-9300000000-f284a324180bf4d7ffc2 | Spectrum | GC-MS | 4-Nitrophenol, non-derivatized, GC-MS Spectrum | splash10-0006-2009127011-85632179856636169d28 | Spectrum | GC-MS | 4-Nitrophenol, non-derivatized, GC-MS Spectrum | splash10-0f6t-1900000000-70af7d7902cd35a26f29 | Spectrum | GC-MS | 4-Nitrophenol, non-derivatized, GC-MS Spectrum | splash10-00kr-9200000000-6a367c2627bf30cad163 | Spectrum | GC-MS | 4-Nitrophenol, non-derivatized, GC-MS Spectrum | splash10-00or-9500000000-a23a22fc322241325904 | Spectrum | Predicted GC-MS | 4-Nitrophenol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-000i-7900000000-d4915e2347113b56d32c | Spectrum | Predicted GC-MS | 4-Nitrophenol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00di-9800000000-7bde61a3b7f0a23ddd41 | 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, N/A (Annotated) | splash10-00dl-0900000000-653240f82298b3880e70 | 2012-07-24 | View Spectrum | MS/MS | LC-MS/MS Spectrum - Quattro_QQQ 25V, N/A (Annotated) | splash10-014l-9100000000-1dd6a69ee33aeb4207a3 | 2012-07-24 | View Spectrum | MS/MS | LC-MS/MS Spectrum - Quattro_QQQ 40V, N/A (Annotated) | splash10-014r-9000000000-397a0913b382e58ae418 | 2012-07-24 | View Spectrum | MS/MS | LC-MS/MS Spectrum - EI-B (HITACHI RMU-7M) , Positive | splash10-00kr-9200000000-039471e02c3307757a0c | 2012-08-31 | View Spectrum | MS/MS | LC-MS/MS Spectrum - EI-B (HITACHI RMU-6M) , Positive | splash10-00or-9500000000-a23a22fc322241325904 | 2012-08-31 | View Spectrum | MS/MS | LC-MS/MS Spectrum - EI-B (Unknown) , Positive | splash10-000i-9400000000-12717928037244536b6b | 2012-08-31 | View Spectrum | MS/MS | LC-MS/MS Spectrum - EI-B (HITACHI M-60) , Positive | splash10-000i-9400000000-f133ed564f0a12bd3871 | 2012-08-31 | View Spectrum | MS/MS | LC-MS/MS Spectrum - EI-B (HITACHI M-80) , Positive | splash10-05n0-9300000000-d39a8dbf21962717a2ee | 2012-08-31 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , Positive | splash10-0002-9200000000-bff0a2a3c15629cc6ec2 | 2012-08-31 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , Negative | splash10-052r-0900000000-1279a141e229fec8dbd4 | 2012-08-31 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QTOF , negative | splash10-052r-0900000000-1279a141e229fec8dbd4 | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QTOF , positive | splash10-0002-9200000000-bff0a2a3c15629cc6ec2 | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 20V, Positive | splash10-00r6-9300000000-5cb2a9e8e318ca2474fd | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 10V, Positive | splash10-00di-1900000000-0c7b180f083127156f27 | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 90V, Negative | splash10-0a4i-0900000000-c41839802d48c97c72b7 | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 75V, Negative | splash10-0a4i-0900000000-465b86a7fa9c91aea091 | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 15V, Negative | splash10-052r-0900000000-7545ed558dcbc5a7a386 | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 30V, Negative | splash10-052r-0900000000-24c57afe8ccf403e589b | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 35V, Negative | splash10-0a4r-2900000000-396ebc9986624989747e | 2021-09-20 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0006-0900000000-d01a64d09fb568b883b1 | 2016-09-12 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-001i-0900000000-58e0d9a2ff9a60a8c4f6 | 2016-09-12 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-01q9-2900000000-fbf4f5da283a46ec8ed8 | 2016-09-12 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0900000000-3c17676b62ba6a9be8d5 | 2016-09-12 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000i-0900000000-4dcec4bcef5be284e738 | 2016-09-12 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-002r-3900000000-de3f2773a5601a2eec1b | 2016-09-12 | View Spectrum |
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NMR | Type | Description | | View |
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1D NMR | 1H NMR Spectrum (1D, 600 MHz, CD3OD, experimental) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, DMSO-d6, experimental) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 15.08 MHz, DMSO-d6, experimental) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, D2O, experimental) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, D2O, experimental) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | | Spectrum | 2D NMR | [1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, CD3OD, experimental) | | Spectrum |
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External Links |
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ChemSpider ID | 955 |
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ChEMBL ID | CHEMBL14130 |
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KEGG Compound ID | C00870 |
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Pubchem Compound ID | 980 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | 16836 |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | DB04417 |
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HMDB ID | HMDB01232 |
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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 | 36247 |
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KNApSAcK ID | Not Available |
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HET ID | NPO |
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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 | 4-Nitrophenol |
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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 | Name | Gene Name | UniProt ID |
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Serum paraoxonase/lactonase 3 | PON3 | Q15166 | Serum paraoxonase/arylesterase 1 | PON1 | P27169 | Serum paraoxonase/arylesterase 2 | PON2 | Q15165 | Testicular acid phosphatase | ACPT | Q9BZG2 | Prostatic acid phosphatase | ACPP | P15309 | Lysophosphatidic acid phosphatase type 6 | ACP6 | Q9NPH0 | Putative uncharacterized protein ACP1 | ACP1 | B5MCC7 |
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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 | 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 | |
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