| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-06-03 12:58:30 UTC |
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| Update Date | 2016-11-09 01:23:18 UTC |
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| Accession Number | CHEM045240 |
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| Identification |
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| Common Name | benzidine-2,2'-disulphonic 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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| 4,4'-Diamino-[1,1'-biphenyl]-2,2'-disulfonate | Generator | | 4,4'-Diamino-[1,1'-biphenyl]-2,2'-disulphonate | Generator | | 4,4'-Diamino-[1,1'-biphenyl]-2,2'-disulphonic acid | Generator |
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| Chemical Formula | C12H12N2O6S2 |
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| Average Molecular Mass | 344.360 g/mol |
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| Monoisotopic Mass | 344.014 g/mol |
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| CAS Registry Number | 117-61-3 |
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| IUPAC Name | 4,4'-diamino-[1,1'-biphenyl]-2,2'-disulfonic acid |
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| Traditional Name | 4,4'-diamino-[1,1'-biphenyl]-2,2'-disulfonic acid |
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| SMILES | NC1=CC(=C(C=C1)C1=C(C=C(N)C=C1)S(O)(=O)=O)S(O)(=O)=O |
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| InChI Identifier | InChI=1S/C12H12N2O6S2/c13-7-1-3-9(11(5-7)21(15,16)17)10-4-2-8(14)6-12(10)22(18,19)20/h1-6H,13-14H2,(H,15,16,17)(H,18,19,20) |
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| InChI Key | MBJAPGAZEWPEFB-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as benzidines. These are organic compounds containing the benzidine skeleton, made up of a biphenyl ring system substituted at the 4- and 4'-positions with a unsubstituted amine group. |
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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 | Biphenyls and derivatives |
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| Direct Parent | Benzidines |
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| Alternative Parents | |
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| Substituents | - Benzidine
- Benzenesulfonate
- Arylsulfonic acid or derivatives
- 1-sulfo,2-unsubstituted aromatic compound
- Benzenesulfonyl group
- Aniline or substituted anilines
- Sulfonyl
- Organosulfonic acid
- Organosulfonic acid or derivatives
- Organic sulfonic acid or derivatives
- Hydrocarbon derivative
- Organic oxygen compound
- Organic nitrogen compound
- Primary amine
- Organosulfur compound
- Organonitrogen compound
- Amine
- Organic oxide
- 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 | splash10-002b-0009000000-7778ca745eaac014ba5d | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03dj-1098000000-249936c042f8bf59726e | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0f89-2970000000-11eb9d2cc619f0489d62 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-1219000000-d8773c592d788477e0ba | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000x-5159000000-735dcfa0ef95fcf6ca8b | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-001i-9200000000-26151ed6d6b9acef82b4 | 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 | 8337 |
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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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