Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2021-10-01 18:02:46 UTC |
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Update Date | 2021-10-01 18:02:46 UTC |
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HMDB ID | HMDB0304940 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 2-Aminobenzenesulfonic acid |
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Description | 2-aminobenzenesulfonic acid, also known as aniline-O-sulfonic acid or orthanilic acid, 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-aminobenzenesulfonic acid is a moderately basic compound (based on its pKa). |
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Structure | InChI=1S/C6H7NO3S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,7H2,(H,8,9,10) |
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Synonyms | Value | Source |
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1-Aminobenzene-2-sulfonic acid | ChEBI | 2-Sulfanilic acid | ChEBI | Aniline-O-sulfonic acid | ChEBI | Aniline-O-sulphonic acid | ChEBI | O-Aminobenzenesulfonic acid | ChEBI | O-Sulfanilic acid | ChEBI | Orthanilic acid | ChEBI | 1-Aminobenzene-2-sulfonate | Generator | 1-Aminobenzene-2-sulphonate | Generator | 1-Aminobenzene-2-sulphonic acid | Generator | 2-Sulfanilate | Generator | 2-Sulphanilate | Generator | 2-Sulphanilic acid | Generator | Aniline-O-sulfonate | Generator | Aniline-O-sulphonate | Generator | O-Aminobenzenesulfonate | Generator | O-Aminobenzenesulphonate | Generator | O-Aminobenzenesulphonic acid | Generator | O-Sulfanilate | Generator | O-Sulphanilate | Generator | O-Sulphanilic acid | Generator | Orthanilate | Generator | 2-Aminobenzenesulfonate | Generator | 2-Aminobenzenesulphonate | Generator | 2-Aminobenzenesulphonic acid | Generator | ortho-Sulfanilic acid | MeSH |
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Chemical Formula | C6H7NO3S |
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Average Molecular Weight | 173.19 |
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Monoisotopic Molecular Weight | 173.014664263 |
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IUPAC Name | 2-aminobenzene-1-sulfonic acid |
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Traditional Name | orthanilic acid |
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CAS Registry Number | Not Available |
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SMILES | NC1=CC=CC=C1S(O)(=O)=O |
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InChI Identifier | InChI=1S/C6H7NO3S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,7H2,(H,8,9,10) |
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InChI Key | ZMCHBSMFKQYNKA-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
- Arylsulfonic acid or derivatives
- Benzenesulfonyl group
- 1-sulfo,2-unsubstituted aromatic compound
- Aniline or substituted anilines
- Organic sulfonic acid or derivatives
- Organosulfonic acid or derivatives
- Organosulfonic acid
- Sulfonyl
- Amine
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Primary amine
- Organosulfur compound
- Organonitrogen compound
- Organic nitrogen 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 | Not Available |
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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 IndicesDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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2-Aminobenzenesulfonic acid,1TMS,isomer #1 | C[Si](C)(C)OS(=O)(=O)C1=CC=CC=C1N | 1759.7 | Semi standard non polar | 33892256 | 2-Aminobenzenesulfonic acid,1TMS,isomer #1 | C[Si](C)(C)OS(=O)(=O)C1=CC=CC=C1N | 1621.8 | Standard non polar | 33892256 | 2-Aminobenzenesulfonic acid,1TMS,isomer #1 | C[Si](C)(C)OS(=O)(=O)C1=CC=CC=C1N | 2741.4 | Standard polar | 33892256 | 2-Aminobenzenesulfonic acid,1TMS,isomer #2 | C[Si](C)(C)NC1=CC=CC=C1S(=O)(=O)O | 1860.1 | Semi standard non polar | 33892256 | 2-Aminobenzenesulfonic acid,1TMS,isomer #2 | C[Si](C)(C)NC1=CC=CC=C1S(=O)(=O)O | 1668.0 | Standard non polar | 33892256 | 2-Aminobenzenesulfonic acid,1TMS,isomer #2 | C[Si](C)(C)NC1=CC=CC=C1S(=O)(=O)O | 2566.5 | Standard polar | 33892256 | 2-Aminobenzenesulfonic acid,2TMS,isomer #1 | C[Si](C)(C)NC1=CC=CC=C1S(=O)(=O)O[Si](C)(C)C | 1835.3 | Semi standard non polar | 33892256 | 2-Aminobenzenesulfonic acid,2TMS,isomer #1 | C[Si](C)(C)NC1=CC=CC=C1S(=O)(=O)O[Si](C)(C)C | 1808.1 | Standard non polar | 33892256 | 2-Aminobenzenesulfonic acid,2TMS,isomer #1 | C[Si](C)(C)NC1=CC=CC=C1S(=O)(=O)O[Si](C)(C)C | 2277.3 | Standard polar | 33892256 | 2-Aminobenzenesulfonic acid,2TMS,isomer #2 | C[Si](C)(C)N(C1=CC=CC=C1S(=O)(=O)O)[Si](C)(C)C | 1846.7 | Semi standard non polar | 33892256 | 2-Aminobenzenesulfonic acid,2TMS,isomer #2 | C[Si](C)(C)N(C1=CC=CC=C1S(=O)(=O)O)[Si](C)(C)C | 1888.8 | Standard non polar | 33892256 | 2-Aminobenzenesulfonic acid,2TMS,isomer #2 | C[Si](C)(C)N(C1=CC=CC=C1S(=O)(=O)O)[Si](C)(C)C | 2276.6 | Standard polar | 33892256 | 2-Aminobenzenesulfonic acid,3TMS,isomer #1 | C[Si](C)(C)OS(=O)(=O)C1=CC=CC=C1N([Si](C)(C)C)[Si](C)(C)C | 1838.4 | Semi standard non polar | 33892256 | 2-Aminobenzenesulfonic acid,3TMS,isomer #1 | C[Si](C)(C)OS(=O)(=O)C1=CC=CC=C1N([Si](C)(C)C)[Si](C)(C)C | 2024.7 | Standard non polar | 33892256 | 2-Aminobenzenesulfonic acid,3TMS,isomer #1 | C[Si](C)(C)OS(=O)(=O)C1=CC=CC=C1N([Si](C)(C)C)[Si](C)(C)C | 2123.5 | Standard polar | 33892256 | 2-Aminobenzenesulfonic acid,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC=CC=C1N | 2023.2 | Semi standard non polar | 33892256 | 2-Aminobenzenesulfonic acid,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC=CC=C1N | 1862.4 | Standard non polar | 33892256 | 2-Aminobenzenesulfonic acid,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC=CC=C1N | 2840.1 | Standard polar | 33892256 | 2-Aminobenzenesulfonic acid,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)NC1=CC=CC=C1S(=O)(=O)O | 2109.7 | Semi standard non polar | 33892256 | 2-Aminobenzenesulfonic acid,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)NC1=CC=CC=C1S(=O)(=O)O | 1901.7 | Standard non polar | 33892256 | 2-Aminobenzenesulfonic acid,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)NC1=CC=CC=C1S(=O)(=O)O | 2667.4 | Standard polar | 33892256 | 2-Aminobenzenesulfonic acid,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NC1=CC=CC=C1S(=O)(=O)O[Si](C)(C)C(C)(C)C | 2303.2 | Semi standard non polar | 33892256 | 2-Aminobenzenesulfonic acid,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NC1=CC=CC=C1S(=O)(=O)O[Si](C)(C)C(C)(C)C | 2284.1 | Standard non polar | 33892256 | 2-Aminobenzenesulfonic acid,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NC1=CC=CC=C1S(=O)(=O)O[Si](C)(C)C(C)(C)C | 2451.1 | Standard polar | 33892256 | 2-Aminobenzenesulfonic acid,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N(C1=CC=CC=C1S(=O)(=O)O)[Si](C)(C)C(C)(C)C | 2306.9 | Semi standard non polar | 33892256 | 2-Aminobenzenesulfonic acid,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N(C1=CC=CC=C1S(=O)(=O)O)[Si](C)(C)C(C)(C)C | 2336.9 | Standard non polar | 33892256 | 2-Aminobenzenesulfonic acid,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N(C1=CC=CC=C1S(=O)(=O)O)[Si](C)(C)C(C)(C)C | 2407.0 | Standard polar | 33892256 | 2-Aminobenzenesulfonic acid,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2505.4 | Semi standard non polar | 33892256 | 2-Aminobenzenesulfonic acid,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2722.9 | Standard non polar | 33892256 | 2-Aminobenzenesulfonic acid,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2385.3 | Standard polar | 33892256 |
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| 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-Aminobenzenesulfonic acid 10V, Positive-QTOF | splash10-00di-0900000000-bc33080bd75eb70840dc | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Aminobenzenesulfonic acid 20V, Positive-QTOF | splash10-00dl-6900000000-75d8adba5bb09caf7deb | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Aminobenzenesulfonic acid 40V, Positive-QTOF | splash10-0f6x-9000000000-d7e27b14a9a7b0b8d1af | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Aminobenzenesulfonic acid 10V, Negative-QTOF | splash10-00di-1900000000-9713955a02454e40a0ed | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Aminobenzenesulfonic acid 20V, Negative-QTOF | splash10-006x-9600000000-49d7bcfe92bf637fcc87 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Aminobenzenesulfonic acid 40V, Negative-QTOF | splash10-0006-9200000000-1e4c963b3e20c42ec39f | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Aminobenzenesulfonic acid 10V, Positive-QTOF | splash10-00di-0900000000-bca02da82cb39c1aab70 | 2021-10-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Aminobenzenesulfonic acid 20V, Positive-QTOF | splash10-00di-3900000000-4ad3a7d8eb2702db924a | 2021-10-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Aminobenzenesulfonic acid 40V, Positive-QTOF | splash10-0uxu-9000000000-11c2e6c1874747206c54 | 2021-10-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Aminobenzenesulfonic acid 10V, Negative-QTOF | splash10-00di-0900000000-75084b2ead9ea6c4036a | 2021-10-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Aminobenzenesulfonic acid 20V, Negative-QTOF | splash10-00di-1900000000-22d440f57fd3468e1b75 | 2021-10-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Aminobenzenesulfonic acid 40V, Negative-QTOF | splash10-014l-6900000000-8a80271a02c5dfa81965 | 2021-10-22 | Wishart Lab | View Spectrum |
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