| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-06-03 12:53:14 UTC |
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| Update Date | 2016-11-09 01:23:17 UTC |
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| Accession Number | CHEM045163 |
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| Identification |
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| Common Name | 2,5-diaminobenzenesulphonic acid |
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| Class | Small Molecule |
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| Description | |
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| Contaminant Sources | |
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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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| 2,5-Diaminobenzenesulfonate | Generator | | 2,5-Diaminobenzenesulphonate | Generator | | 2,5-Diaminobenzenesulphonic acid | Generator | | 2,5-Diaminobenzenesulfonic acid, monopotassium salt | MeSH |
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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 | 88-45-9 |
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| IUPAC Name | 2,5-diaminobenzene-1-sulfonic acid |
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| Traditional Name | 2,5-diaminobenzenesulfonic acid |
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| SMILES | NC1=CC(=C(N)C=C1)S(O)(=O)=O |
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| InChI Identifier | InChI=1S/C6H8N2O3S/c7-4-1-2-5(8)6(3-4)12(9,10)11/h1-3H,7-8H2,(H,9,10,11) |
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| InChI Key | HEAHMJLHQCESBZ-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 | splash10-00dr-0900000000-4a7a83cae07143d98580 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-0900000000-7524e71227ccfbe31f71 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-005c-9300000000-568d08d07f6cc8f38737 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0900000000-bbc62756cedd4883d359 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4r-0900000000-aa3ed49b1fc533b21d8c | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a59-7900000000-39c2ae7de3bbdee9e8b9 | 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 | 66617 |
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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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