Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2020-11-01 17:54:49 UTC |
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Update Date | 2022-03-07 03:18:20 UTC |
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HMDB ID | HMDB0240706 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Ethylparaben sufate |
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Description | Ethylparaben sufate belongs to the class of organic compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group. Based on a literature review a significant number of articles have been published on Ethylparaben sufate. |
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Structure | CCOC(=O)C1=CC=C(OS(O)(=O)=O)C=C1 InChI=1S/C9H10O6S/c1-2-14-9(10)7-3-5-8(6-4-7)15-16(11,12)13/h3-6H,2H2,1H3,(H,11,12,13) |
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Synonyms | Value | Source |
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Ethyl 4-sulfooxybenzoate | ChEBI | Ethyl p-hydroxybenzoate sulfate | ChEBI | Ethyl para-hydroxybenzoate sulfate | ChEBI | Ethyl paraben sulfate | ChEBI | Ethylparaben sulfate | ChEBI | Ethyl 4-sulfooxybenzoic acid | Generator | Ethyl 4-sulphooxybenzoate | Generator | Ethyl 4-sulphooxybenzoic acid | Generator | Ethyl p-hydroxybenzoate sulphate | Generator | Ethyl p-hydroxybenzoic acid sulfuric acid | Generator | Ethyl p-hydroxybenzoic acid sulphuric acid | Generator | Ethyl para-hydroxybenzoate sulphate | Generator | Ethyl para-hydroxybenzoic acid sulfuric acid | Generator | Ethyl para-hydroxybenzoic acid sulphuric acid | Generator | Ethyl paraben sulfuric acid | Generator | Ethyl paraben sulphate | Generator | Ethyl paraben sulphuric acid | Generator | Ethylparaben sulfuric acid | Generator | Ethylparaben sulphate | Generator | Ethylparaben sulphuric acid | Generator | Ethylparaben sufic acid | Generator | Ethyl 4-hydroxybenzoate sulphate | HMDB | Ethyl 4-hydroxybenzoic acid sulfuric acid | HMDB | Ethyl 4-hydroxybenzoic acid sulphuric acid | HMDB |
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Chemical Formula | C9H10O6S |
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Average Molecular Weight | 246.23 |
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Monoisotopic Molecular Weight | 246.019809216 |
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IUPAC Name | [4-(ethoxycarbonyl)phenyl]oxidanesulfonic acid |
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Traditional Name | [4-(ethoxycarbonyl)phenyl]oxidanesulfonic acid |
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CAS Registry Number | Not Available |
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SMILES | CCOC(=O)C1=CC=C(OS(O)(=O)=O)C=C1 |
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InChI Identifier | InChI=1S/C9H10O6S/c1-2-14-9(10)7-3-5-8(6-4-7)15-16(11,12)13/h3-6H,2H2,1H3,(H,11,12,13) |
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InChI Key | LJXYMXIWXRFOHR-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
- Benzoate ester
- Benzoic acid or derivatives
- Phenoxy compound
- Benzoyl
- Sulfuric acid ester
- Sulfate-ester
- Sulfuric acid monoester
- Monocyclic benzene moiety
- Benzenoid
- Carboxylic acid ester
- Carboxylic acid derivative
- Organic oxide
- Organooxygen compound
- Organic oxygen compound
- Hydrocarbon derivative
- 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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Not Available | Not Available |
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Physical Properties |
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State | Not Available |
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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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Ethylparaben sufate,1TMS,isomer #1 | CCOC(=O)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C1 | 1969.4 | Semi standard non polar | 33892256 | Ethylparaben sufate,1TMS,isomer #1 | CCOC(=O)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C1 | 2020.3 | Standard non polar | 33892256 | Ethylparaben sufate,1TMS,isomer #1 | CCOC(=O)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C1 | 2891.0 | Standard polar | 33892256 | Ethylparaben sufate,1TBDMS,isomer #1 | CCOC(=O)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C1 | 2222.7 | Semi standard non polar | 33892256 | Ethylparaben sufate,1TBDMS,isomer #1 | CCOC(=O)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C1 | 2262.3 | Standard non polar | 33892256 | Ethylparaben sufate,1TBDMS,isomer #1 | CCOC(=O)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C1 | 2920.2 | 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-(ethoxycarbonyl)phenyl]oxidanesulfonic acid GC-MS (Non-derivatized) - 70eV, Positive | splash10-0udi-3490000000-36ad5daec87f9a1695f5 | 2018-04-09 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - [4-(ethoxycarbonyl)phenyl]oxidanesulfonic acid 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 - Ethylparaben sufate 10V, Positive-QTOF | splash10-0002-0190000000-2774b910a948fbd94451 | 2018-04-05 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethylparaben sufate 20V, Positive-QTOF | splash10-0g02-1960000000-5ba85b9f05f5ed0c94a8 | 2018-04-05 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethylparaben sufate 40V, Positive-QTOF | splash10-03di-9200000000-88615a169659867afc39 | 2018-04-05 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethylparaben sufate 10V, Negative-QTOF | splash10-0002-0190000000-498336e7059db9d16c47 | 2018-04-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethylparaben sufate 20V, Negative-QTOF | splash10-014i-2930000000-ed75b77d450d34abe3a7 | 2018-04-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethylparaben sufate 40V, Negative-QTOF | splash10-00rf-9700000000-6d1c9e94527f7913abdf | 2018-04-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethylparaben sufate 10V, Negative-QTOF | splash10-0002-0090000000-ef4dc5830162e4d44a8b | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethylparaben sufate 20V, Negative-QTOF | splash10-00xs-1790000000-80ec35f4b255f31a4b2c | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethylparaben sufate 40V, Negative-QTOF | splash10-0002-9500000000-9c5354b250517dc5f070 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethylparaben sufate 10V, Positive-QTOF | splash10-0002-0090000000-cf1970e88bc6db6ac8cf | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethylparaben sufate 20V, Positive-QTOF | splash10-0ufs-0190000000-a32aa0c1a5bb946d1248 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethylparaben sufate 40V, Positive-QTOF | splash10-0a4j-1900000000-32a24a61a9e2aae2f05e | 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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