Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-06 15:16:52 UTC |
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Update Date | 2023-02-21 17:18:29 UTC |
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HMDB ID | HMDB0015435 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Polystyrene sulfonate |
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Description | Sodium polystyrene sulfonate is a medication used to treat abnormally high potassium levels. It may be taken orally or by rectum, as an enema, and functions as a potassium-binding resin in the intestines. It is also an effective topical microbicide and spermicide, inhibiting the genital transfection of, among others, HIV. [Wikipedia] |
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Structure | OS(=O)(=O)C1=CC=C(C=C)C=C1 InChI=1S/C8H8O3S/c1-2-7-3-5-8(6-4-7)12(9,10)11/h2-6H,1H2,(H,9,10,11) |
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Synonyms | Value | Source |
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4-Ethenylbenzene-1-sulfonate | Generator | 4-Ethenylbenzene-1-sulphonate | Generator | 4-Ethenylbenzene-1-sulphonic acid | Generator | Poly(styrene sulfonate sodium salt) | MeSH | Polystyrene sulfonate | MeSH | Polystyrene sulfonic acid, homopolymer, sodium salt | MeSH | Kalimate | MeSH | PSSO3 | MeSH | Resonium-a | MeSH | Calcium polystyrene sulfonate | MeSH | Polystyrene sulfonic acid | MeSH, Generator | Sodium polystyrene sulfonate | MeSH | Kayexalate | MeSH | Calcium resonium | MeSH | Poly(styrenesulfonate) | MeSH | Polystyrene sulfonic acid, homopolymer, calcium salt | MeSH | Polystyrene sulphonate | Generator | Polystyrene sulphonic acid | Generator |
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Chemical Formula | C8H8O3S |
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Average Molecular Weight | 184.21 |
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Monoisotopic Molecular Weight | 184.019415292 |
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IUPAC Name | 4-ethenylbenzene-1-sulfonic acid |
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Traditional Name | tolevamer |
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CAS Registry Number | 28210-41-5 |
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SMILES | OS(=O)(=O)C1=CC=C(C=C)C=C1 |
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InChI Identifier | InChI=1S/C8H8O3S/c1-2-7-3-5-8(6-4-7)12(9,10)11/h2-6H,1H2,(H,9,10,11) |
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InChI Key | MAGFQRLKWCCTQJ-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as benzenesulfonic acids and derivatives. These are organic compounds containing a sulfonic acid or a derivative thereof that is linked to a benzene ring. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Benzene and substituted derivatives |
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Sub Class | Benzenesulfonic acids and derivatives |
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Direct Parent | Benzenesulfonic acids and derivatives |
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Alternative Parents | |
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Substituents | - Benzenesulfonate
- Benzenesulfonyl group
- 1-sulfo,2-unsubstituted aromatic compound
- Arylsulfonic acid or derivatives
- Styrene
- Sulfonyl
- Organosulfonic acid
- Organosulfonic acid or derivatives
- Organic sulfonic acid or derivatives
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organosulfur compound
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic compounds |
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External Descriptors | Not Available |
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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 | 0.26 g/L | 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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Polystyrene sulfonate,1TMS,isomer #1 | C=CC1=CC=C(S(=O)(=O)O[Si](C)(C)C)C=C1 | 1702.8 | Semi standard non polar | 33892256 | Polystyrene sulfonate,1TMS,isomer #1 | C=CC1=CC=C(S(=O)(=O)O[Si](C)(C)C)C=C1 | 1706.8 | Standard non polar | 33892256 | Polystyrene sulfonate,1TMS,isomer #1 | C=CC1=CC=C(S(=O)(=O)O[Si](C)(C)C)C=C1 | 2155.8 | Standard polar | 33892256 | Polystyrene sulfonate,1TBDMS,isomer #1 | C=CC1=CC=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C1 | 1963.2 | Semi standard non polar | 33892256 | Polystyrene sulfonate,1TBDMS,isomer #1 | C=CC1=CC=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C1 | 1944.5 | Standard non polar | 33892256 | Polystyrene sulfonate,1TBDMS,isomer #1 | C=CC1=CC=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C1 | 2248.5 | 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 - Polystyrene sulfonate GC-MS (Non-derivatized) - 70eV, Positive | splash10-0udi-3900000000-76fc8baedbfc63d2b1a5 | 2017-11-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Polystyrene sulfonate 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 - Polystyrene sulfonate 10V, Positive-QTOF | splash10-000i-0900000000-afaa70de3a29363b3a31 | 2019-02-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Polystyrene sulfonate 20V, Positive-QTOF | splash10-0udr-0900000000-22b52e38c6478f1dac21 | 2019-02-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Polystyrene sulfonate 40V, Positive-QTOF | splash10-0f9i-9200000000-fd5b21f69b75163ae200 | 2019-02-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Polystyrene sulfonate 10V, Negative-QTOF | splash10-001i-0900000000-160ce02aec456b32198c | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Polystyrene sulfonate 20V, Negative-QTOF | splash10-001i-1900000000-a34449aa4255bb57d308 | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Polystyrene sulfonate 40V, Negative-QTOF | splash10-001i-9300000000-f314bd9dafc670a50324 | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Polystyrene sulfonate 10V, Positive-QTOF | splash10-000i-0900000000-281742c7f619f2f8ed1f | 2021-10-11 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Polystyrene sulfonate 20V, Positive-QTOF | splash10-0udi-2900000000-54288a07ff1693919b2e | 2021-10-11 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Polystyrene sulfonate 40V, Positive-QTOF | splash10-0v00-9200000000-361ad2fc278ef32604c0 | 2021-10-11 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Polystyrene sulfonate 10V, Negative-QTOF | splash10-001i-0900000000-092fe054290eedfcbd9c | 2021-10-11 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Polystyrene sulfonate 20V, Negative-QTOF | splash10-001i-0900000000-092fe054290eedfcbd9c | 2021-10-11 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Polystyrene sulfonate 40V, Negative-QTOF | splash10-001i-9300000000-eaf60aa37a67ac3dc9f7 | 2021-10-11 | 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 |
IR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-) | 2023-02-03 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+) | 2023-02-03 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+) | 2023-02-03 | FELIX lab | View Spectrum |
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