Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-11 17:40:32 UTC |
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Update Date | 2022-03-07 02:52:48 UTC |
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HMDB ID | HMDB0031031 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 2-Dodecylbenzenesulfonic acid |
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Description | 2-Dodecylbenzenesulfonic acid, also known as 2-dodecylbenzene-1-sulphonate or sodium dodecyl benzene sulfonate, 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. 2-Dodecylbenzenesulfonic acid is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on 2-Dodecylbenzenesulfonic acid. |
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Structure | CCCCCCCCCCCCC1=CC=CC=C1S(O)(=O)=O InChI=1S/C18H30O3S/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-18(17)22(19,20)21/h12-13,15-16H,2-11,14H2,1H3,(H,19,20,21) |
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Synonyms | Value | Source |
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2-Dodecylbenzene-1-sulfonic acid | ChEBI | 2-Dodecylbenzene-1-sulphonic acid | ChEBI | O-Dodecylbenzenesulfonic acid | ChEBI | 2-Dodecylbenzene-1-sulfonate | Generator | 2-Dodecylbenzene-1-sulphonate | Generator | O-Dodecylbenzenesulfonate | Generator | O-Dodecylbenzenesulphonate | Generator | O-Dodecylbenzenesulphonic acid | Generator | 2-Dodecylbenzenesulfonate | Generator | 2-Dodecylbenzenesulphonate | Generator | 2-Dodecylbenzenesulphonic acid | Generator | Dobanic acid 83 | MeSH | Deterlon | MeSH | Dodecyl benzene sulfonic acid sodium | MeSH | Dodecylbenzenesulfonic acid | MeSH | Dodecylbenzenesulfonic acid, potassium salt | MeSH | Dodecylbenzenesulfonic acid, sodium salt | MeSH | Sodium dodecyl benzene sulfonate | MeSH | Sodium dodecylbenzenesulfonate | MeSH | Sodium laurylbenzenesulfonate | MeSH | Sulfanol | MeSH | Sulfanol NP 1 | MeSH | Sulfonol | MeSH |
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Chemical Formula | C18H30O3S |
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Average Molecular Weight | 326.494 |
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Monoisotopic Molecular Weight | 326.191565516 |
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IUPAC Name | 2-dodecylbenzene-1-sulfonic acid |
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Traditional Name | 2-dodecylbenzenesulfonic acid |
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CAS Registry Number | Not Available |
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SMILES | CCCCCCCCCCCCC1=CC=CC=C1S(O)(=O)=O |
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InChI Identifier | InChI=1S/C18H30O3S/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-18(17)22(19,20)21/h12-13,15-16H,2-11,14H2,1H3,(H,19,20,21) |
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InChI Key | WBIQQQGBSDOWNP-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
- 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 | 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 IndicesUnderivatizedDerivatized |
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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 - 2-Dodecylbenzenesulfonic acid GC-MS (Non-derivatized) - 70eV, Positive | splash10-05fs-9750000000-de3a5cd50b138ad43a9c | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-Dodecylbenzenesulfonic 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 - 2-Dodecylbenzenesulfonic acid 10V, Positive-QTOF | splash10-004i-0119000000-f28d9b6265d29afbddaa | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Dodecylbenzenesulfonic acid 20V, Positive-QTOF | splash10-054n-4593000000-ee437c4140257aa44e82 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Dodecylbenzenesulfonic acid 40V, Positive-QTOF | splash10-000f-2920000000-96f04772cce3356d3447 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Dodecylbenzenesulfonic acid 10V, Negative-QTOF | splash10-004i-0009000000-9e697754e3666aad7fb6 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Dodecylbenzenesulfonic acid 20V, Negative-QTOF | splash10-004i-2039000000-a6aef795591fdee54882 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Dodecylbenzenesulfonic acid 40V, Negative-QTOF | splash10-001i-9110000000-4f14687796d78539b4da | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Dodecylbenzenesulfonic acid 10V, Negative-QTOF | splash10-004i-0009000000-f1724605cc5142423d08 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Dodecylbenzenesulfonic acid 20V, Negative-QTOF | splash10-0059-5109000000-acec8e674ebed9785b67 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Dodecylbenzenesulfonic acid 40V, Negative-QTOF | splash10-001i-9410000000-7f6b33a9b5cfd3fdcab5 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Dodecylbenzenesulfonic acid 10V, Positive-QTOF | splash10-004i-0009000000-ceb965d1b463afa663a1 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Dodecylbenzenesulfonic acid 20V, Positive-QTOF | splash10-004j-4946000000-45a38a2b5a965dafbf92 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Dodecylbenzenesulfonic acid 40V, Positive-QTOF | splash10-05mp-8910000000-cbe6b4635c07ef060b2d | 2021-09-24 | Wishart Lab | View Spectrum |
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