| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-19 04:45:36 UTC |
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| Update Date | 2016-11-09 01:15:10 UTC |
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| Accession Number | CHEM015189 |
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| Identification |
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| Common Name | 4,4'-Diamino-2,2'-stilbenedisulfonic acid |
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| Class | Small Molecule |
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| Description | Not Available |
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| Contaminant Sources | - HPV EPA Chemicals
- OECD HPV Chemicals
- STOFF IDENT Compounds
- 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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| 5-Amino-2-[2-(4-amino-2-sulfophenyl)ethenyl]benzene-1-sulfonate | Generator | | 5-Amino-2-[2-(4-amino-2-sulphophenyl)ethenyl]benzene-1-sulphonate | Generator | | 5-Amino-2-[2-(4-amino-2-sulphophenyl)ethenyl]benzene-1-sulphonic acid | Generator | | 4,4'-Diaminostilbene-2,2'-disulfonate | Generator | | 4,4'-Diaminostilbene-2,2'-disulfonic acid | Generator | | 4,4'-Diaminostilbene-2,2'-disulphonate | Generator |
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| Chemical Formula | C14H14N2O6S2 |
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| Average Molecular Mass | 370.390 g/mol |
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| Monoisotopic Mass | 370.029 g/mol |
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| CAS Registry Number | 81-11-8 |
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| IUPAC Name | 5-amino-2-[2-(4-amino-2-sulfophenyl)ethenyl]benzene-1-sulfonic acid |
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| Traditional Name | 5-amino-2-[2-(4-amino-2-sulfophenyl)ethenyl]benzenesulfonic acid |
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| SMILES | NC1=CC=C(C=CC2=CC=C(N)C=C2S(O)(=O)=O)C(=C1)S(O)(=O)=O |
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| InChI Identifier | InChI=1S/C14H14N2O6S2/c15-11-5-3-9(13(7-11)23(17,18)19)1-2-10-4-6-12(16)8-14(10)24(20,21)22/h1-8H,15-16H2,(H,17,18,19)(H,20,21,22) |
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| InChI Key | REJHVSOVQBJEBF-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as sulfonated stilbenes. These are stilbenes that carry a sulfone group at one or more positions of either benzene rings. |
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| Kingdom | Organic compounds |
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| Super Class | Phenylpropanoids and polyketides |
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| Class | Stilbenes |
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| Sub Class | Sulfonated stilbenes |
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| Direct Parent | Sulfonated stilbenes |
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| Alternative Parents | |
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| Substituents | - Sulfonated stilbene
- Benzenesulfonate
- Arylsulfonic acid or derivatives
- Benzenesulfonyl group
- 1-sulfo,2-unsubstituted aromatic compound
- Styrene
- Aniline or substituted anilines
- Monocyclic benzene moiety
- Benzenoid
- Organic sulfonic acid or derivatives
- Organosulfonic acid or derivatives
- Sulfonyl
- Organosulfonic acid
- Amine
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Primary amine
- Organosulfur compound
- Organonitrogen compound
- Organic oxygen 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 | splash10-0fk9-0019000000-3db18cc9eba23237874b | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0fe0-0196000000-4b971ff9f17efba5230d | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0bt9-0490000000-f5aa9c67c36af64638c9 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-1019000000-77e46ce62018878d97b3 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0159-4059000000-8939e7b135b331d0922a | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-001i-9000000000-aeeee234b9e1ef818040 | 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 | 6668 |
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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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