Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2007-05-23 11:49:22 UTC |
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Update Date | 2020-02-26 21:26:26 UTC |
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HMDB ID | HMDB0006492 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 4-Nitrophenyl sulfate |
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Description | 4-Nitrophenyl sulfate is a minor metabolic byproduct of parathion metabolism that is excreted in the urine (PMID: 1956875 ). Parathion is an organophosphate compound developed in the 1940's. It is a potent insecticide and acaricide. It is highly toxic to non-target organisms, including humans. 4-Nitrophenyl sulfate is also used as a model substrate to investigate the influence of drug therapy, disease, nutrient deficiencies and other physiologically altered conditions on conjugative drug metabolism in animal studies.(PMID: 16844228 ). |
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Structure | OS(=O)(=O)OC1=CC=C(C=C1)[N+]([O-])=O InChI=1S/C6H5NO6S/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12/h1-4H,(H,10,11,12) |
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Synonyms | Value | Source |
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p-Nitrophenol sulfate | ChEBI | p-Nitrophenyl sulfate | ChEBI | Para-nitrophenyl sulfate | ChEBI | Sulfuric acid mono(4-nitrophenyl) ester | ChEBI | p-Nitrophenol sulfuric acid | Generator | p-Nitrophenol sulphate | Generator | p-Nitrophenol sulphuric acid | Generator | p-Nitrophenyl sulfuric acid | Generator | p-Nitrophenyl sulphate | Generator | p-Nitrophenyl sulphuric acid | Generator | Para-nitrophenyl sulfuric acid | Generator | Para-nitrophenyl sulphate | Generator | Para-nitrophenyl sulphuric acid | Generator | Sulfate mono(4-nitrophenyl) ester | Generator | Sulphate mono(4-nitrophenyl) ester | Generator | Sulphuric acid mono(4-nitrophenyl) ester | Generator | 4-Nitrophenyl sulfuric acid | Generator | 4-Nitrophenyl sulphate | Generator | 4-Nitrophenyl sulphuric acid | Generator | 4-Nitrophenyl sulfate, ion (1-) | MeSH | 4-Nitrophenyl sulfate, potassium salt | MeSH | 4-Nitrophenyl sulfate, sodium salt | MeSH | 4-Nitrophenyl | HMDB | mono (4-Nitrophenyl)-sulfate | HMDB | mono (4-Nitrophenyl)-sulphate | HMDB | P-nitro-Phenol | HMDB | 4-Nitrophenyl sulfate | ChEBI | 4-Nitrophenyl hydrogen sulfuric acid | Generator, HMDB | 4-Nitrophenyl hydrogen sulphate | Generator, HMDB | 4-Nitrophenyl hydrogen sulphuric acid | Generator, HMDB |
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Chemical Formula | C6H5NO6S |
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Average Molecular Weight | 219.172 |
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Monoisotopic Molecular Weight | 218.983757587 |
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IUPAC Name | (4-nitrophenyl)oxidanesulfonic acid |
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Traditional Name | P-nitrophenyl sulfate |
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CAS Registry Number | 1080-04-2 |
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SMILES | OS(=O)(=O)OC1=CC=C(C=C1)[N+]([O-])=O |
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InChI Identifier | InChI=1S/C6H5NO6S/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12/h1-4H,(H,10,11,12) |
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InChI Key | JBGHTSSFSSUKLR-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group. |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Organic sulfuric acids and derivatives |
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Sub Class | Arylsulfates |
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Direct Parent | Phenylsulfates |
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Alternative Parents | |
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Substituents | - Phenylsulfate
- Nitrobenzene
- Phenoxy compound
- Nitroaromatic compound
- Monocyclic benzene moiety
- Benzenoid
- Sulfuric acid ester
- Sulfate-ester
- Sulfuric acid monoester
- C-nitro compound
- Organic nitro compound
- Organic oxoazanium
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Allyl-type 1,3-dipolar organic compound
- Organic nitrogen compound
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Organic oxide
- Organopnictogen compound
- Organic oxygen 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 | 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 IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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4-Nitrophenyl sulfate,1TMS,isomer #1 | C[Si](C)(C)OS(=O)(=O)OC1=CC=C([N+](=O)[O-])C=C1 | 1882.4 | Semi standard non polar | 33892256 | 4-Nitrophenyl sulfate,1TMS,isomer #1 | C[Si](C)(C)OS(=O)(=O)OC1=CC=C([N+](=O)[O-])C=C1 | 1885.0 | Standard non polar | 33892256 | 4-Nitrophenyl sulfate,1TMS,isomer #1 | C[Si](C)(C)OS(=O)(=O)OC1=CC=C([N+](=O)[O-])C=C1 | 2865.3 | Standard polar | 33892256 | 4-Nitrophenyl sulfate,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=C([N+](=O)[O-])C=C1 | 2180.2 | Semi standard non polar | 33892256 | 4-Nitrophenyl sulfate,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=C([N+](=O)[O-])C=C1 | 2133.1 | Standard non polar | 33892256 | 4-Nitrophenyl sulfate,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=C([N+](=O)[O-])C=C1 | 2890.5 | Standard polar | 33892256 |
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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 - 4-Nitrophenyl sulfate GC-MS (Non-derivatized) - 70eV, Positive | splash10-05tr-4920000000-45f7fddf73b73bdd28d3 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-Nitrophenyl sulfate 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 - 4-Nitrophenyl sulfate 10V, Positive-QTOF | splash10-014i-0090000000-89388f0f0f30e8907337 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Nitrophenyl sulfate 20V, Positive-QTOF | splash10-0fxx-1970000000-6983b98eb68128edbd28 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Nitrophenyl sulfate 40V, Positive-QTOF | splash10-03di-7900000000-7264bb6e0620339c6cd6 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Nitrophenyl sulfate 10V, Negative-QTOF | splash10-014i-0090000000-23f74544fd0af23171e5 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Nitrophenyl sulfate 20V, Negative-QTOF | splash10-014i-0090000000-abeed8e78d21382181dd | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Nitrophenyl sulfate 40V, Negative-QTOF | splash10-014i-3090000000-5345109ffb44bce85370 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Nitrophenyl sulfate 10V, Positive-QTOF | splash10-014i-0090000000-b5b0700e293553b286e2 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Nitrophenyl sulfate 20V, Positive-QTOF | splash10-014i-0490000000-0a05ae2653fd63253a57 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Nitrophenyl sulfate 40V, Positive-QTOF | splash10-0w90-9200000000-38c00ddd91d11825fd99 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Nitrophenyl sulfate 10V, Negative-QTOF | splash10-014i-0090000000-b47717a646df2e797a01 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Nitrophenyl sulfate 20V, Negative-QTOF | splash10-014i-0090000000-b47717a646df2e797a01 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Nitrophenyl sulfate 40V, Negative-QTOF | splash10-014i-2090000000-a5fa3abcad50d19a5a25 | 2021-09-25 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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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, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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 | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum |
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