Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-22 04:46:46 UTC |
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Update Date | 2016-11-09 01:15:42 UTC |
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Accession Number | CHEM017957 |
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Identification |
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Common Name | 2,4-Diaminobenzenesulfonic acid |
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Class | Small Molecule |
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Description | |
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Contaminant Sources | - ToxCast & Tox21 Chemicals
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Contaminant Type | Not Available |
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Chemical Structure | |
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Synonyms | Value | Source |
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2,4-Diaminobenzenesulfonate | Generator | 2,4-Diaminobenzenesulphonate | Generator | 2,4-Diaminobenzenesulphonic acid | Generator | 1,3-Phenylenediamine-4-sulfO acid | MeSH | 2,4-Diaminobenzenesulfonic acid, calcium salt | MeSH | 2,4-Diaminobenzenesulfonic acid, monosodium salt | MeSH | 2,4-Diaminobenzenesulfonic acid, sulfate | MeSH | 2,4-Diaminobenzene-1-sulfonate | Generator | 2,4-Diaminobenzene-1-sulphonate | Generator | 2,4-Diaminobenzene-1-sulphonic acid | Generator |
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Chemical Formula | C6H8N2O3S |
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Average Molecular Mass | 188.200 g/mol |
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Monoisotopic Mass | 188.026 g/mol |
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CAS Registry Number | 88-63-1 |
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IUPAC Name | 2,4-diaminobenzene-1-sulfonic acid |
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Traditional Name | 2,4-diaminobenzenesulfonic acid |
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SMILES | NC1=CC(N)=C(C=C1)S(O)(=O)=O |
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InChI Identifier | InChI=1S/C6H8N2O3S/c7-4-1-2-6(5(8)3-4)12(9,10)11/h1-3H,7-8H2,(H,9,10,11) |
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InChI Key | JVMSQRAXNZPDHF-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 | Not Available |
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Biological Properties |
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Status | Detected and Not Quantified |
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Origin | Not Available |
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Cellular Locations | Not Available |
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Biofluid Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | Not Available |
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Applications | Not Available |
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Biological Roles | Not Available |
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Chemical Roles | Not Available |
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Physical Properties |
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State | Not Available |
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Appearance | Not Available |
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Experimental Properties | Property | Value |
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Melting Point | Not Available | Boiling Point | Not Available | Solubility | Not Available |
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Predicted Properties | |
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Spectra |
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Spectra | Spectrum Type | Description | Splash Key | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0079-0900000000-97a73ec6d26831eb87c4 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-059i-1900000000-753e7c19b9bceeaa1c81 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9400000000-387893fc39137f39a8be | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0900000000-01eac1254b6fd8e6742a | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4r-1900000000-a3f73dfde82b2c16cbbe | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4l-4900000000-70dbd8b0dbcbed2ec5c5 | Spectrum |
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Toxicity Profile |
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Route of Exposure | Not Available |
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Mechanism of Toxicity | Not Available |
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Metabolism | Not Available |
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Toxicity Values | Not Available |
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Lethal Dose | Not Available |
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Carcinogenicity (IARC Classification) | Not Available |
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Uses/Sources | Not Available |
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Minimum Risk Level | Not Available |
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Health Effects | Not Available |
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Symptoms | Not Available |
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Treatment | Not Available |
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Concentrations |
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| Not Available |
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External Links |
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DrugBank ID | Not Available |
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HMDB ID | Not Available |
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FooDB ID | Not Available |
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Phenol Explorer ID | Not Available |
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KNApSAcK ID | Not Available |
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BiGG ID | Not Available |
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BioCyc ID | Not Available |
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METLIN ID | Not Available |
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PDB ID | Not Available |
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Wikipedia Link | Not Available |
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Chemspider ID | Not Available |
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ChEBI ID | Not Available |
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PubChem Compound ID | 66623 |
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Kegg Compound ID | Not Available |
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YMDB ID | Not Available |
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ECMDB ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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MSDS | Not Available |
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General References | Not Available |
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