| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-06-03 12:53:16 UTC |
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| Update Date | 2016-11-09 01:23:17 UTC |
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| Accession Number | CHEM045164 |
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| Identification |
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| Common Name | 4-amino-2,5-dichlorobenzenesulphonic acid |
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| Class | Small Molecule |
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| Description | Not Available |
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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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| 4-Amino-2,5-dichlorobenzene-1-sulfonate | Generator | | 4-Amino-2,5-dichlorobenzene-1-sulphonate | Generator | | 4-Amino-2,5-dichlorobenzene-1-sulphonic acid | Generator | | 2,5-Dichlorosulfanilate | Generator | | 2,5-Dichlorosulphanilate | Generator | | 2,5-Dichlorosulphanilic acid | Generator |
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| Chemical Formula | C6H5Cl2NO3S |
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| Average Molecular Mass | 242.070 g/mol |
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| Monoisotopic Mass | 240.937 g/mol |
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| CAS Registry Number | 88-50-6 |
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| IUPAC Name | 4-amino-2,5-dichlorobenzene-1-sulfonic acid |
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| Traditional Name | 4-amino-2,5-dichlorobenzenesulfonic acid |
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| SMILES | NC1=CC(Cl)=C(C=C1Cl)S(O)(=O)=O |
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| InChI Identifier | InChI=1S/C6H5Cl2NO3S/c7-3-2-6(13(10,11)12)4(8)1-5(3)9/h1-2H,9H2,(H,10,11,12) |
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| InChI Key | SJCTXIKOXTUQHC-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
- 1-sulfo,2-unsubstituted aromatic compound
- Benzenesulfonyl group
- 1,4-dichlorobenzene
- Aniline or substituted anilines
- Chlorobenzene
- Halobenzene
- Aryl chloride
- Aryl halide
- Sulfonyl
- Organic sulfonic acid or derivatives
- Organosulfonic acid or derivatives
- Organosulfonic acid
- Organosulfur compound
- Organonitrogen compound
- Organochloride
- Organohalogen compound
- Organic oxide
- Amine
- Organic oxygen compound
- Organic nitrogen compound
- Primary amine
- Hydrocarbon derivative
- Organopnictogen 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 | splash10-0006-0090000000-8bedad25d4fb886ddbe1 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0006-0290000000-18b12e53c71e0559d6cc | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0230-3960000000-f68cb0b3d55a33c9122f | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0090000000-98a696173e9f422e5015 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000i-0190000000-532d709818850954fe0c | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4r-2940000000-8ae401e80a77e14cfdb7 | 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 | 66619 |
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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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