| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-19 03:39:13 UTC |
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| Update Date | 2016-11-09 01:14:23 UTC |
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| Accession Number | CHEM011467 |
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| Identification |
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| Common Name | Benzenesulfonic acid, 2,2'-([1,1'-biphenyl]-4,4'-diyldi-2,1-ethenediyl)bis-, disodium salt |
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| Class | Small Molecule |
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| Description | |
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| Contaminant Sources | - HPV EPA Chemicals
- 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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| Disodium 4,4'-bis(2-sulphonatostyryl)biphenyl | Generator | | Disodium 2-(2-{4'-[2-(2-sulfonatophenyl)ethenyl]-[1,1'-biphenyl]-4-yl}ethenyl)benzene-1-sulfonic acid | Generator | | Disodium 2-(2-{4'-[2-(2-sulphonatophenyl)ethenyl]-[1,1'-biphenyl]-4-yl}ethenyl)benzene-1-sulphonate | Generator | | Disodium 2-(2-{4'-[2-(2-sulphonatophenyl)ethenyl]-[1,1'-biphenyl]-4-yl}ethenyl)benzene-1-sulphonic acid | Generator |
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| Chemical Formula | C28H20Na2O6S2 |
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| Average Molecular Mass | 562.560 g/mol |
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| Monoisotopic Mass | 562.050 g/mol |
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| CAS Registry Number | 27344-41-8 |
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| IUPAC Name | disodium 2-(2-{4'-[2-(2-sulfonatophenyl)ethenyl]-[1,1'-biphenyl]-4-yl}ethenyl)benzene-1-sulfonate |
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| Traditional Name | disodium 2-(2-{4'-[2-(2-sulfonatophenyl)ethenyl]-[1,1'-biphenyl]-4-yl}ethenyl)benzenesulfonate |
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| SMILES | [Na+].[Na+].[O-]S(=O)(=O)C1=CC=CC=C1C=CC1=CC=C(C=C1)C1=CC=C(C=CC2=CC=CC=C2S([O-])(=O)=O)C=C1 |
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| InChI Identifier | InChI=1S/C28H22O6S2.2Na/c29-35(30,31)27-7-3-1-5-25(27)19-13-21-9-15-23(16-10-21)24-17-11-22(12-18-24)14-20-26-6-2-4-8-28(26)36(32,33)34;;/h1-20H,(H,29,30,31)(H,32,33,34);;/q;2*+1/p-2 |
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| InChI Key | PMPJQLCPEQFEJW-UHFFFAOYSA-L |
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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
- Biphenyl
- Benzenesulfonate
- Arylsulfonic acid or derivatives
- Benzenesulfonyl group
- 1-sulfo,2-unsubstituted aromatic compound
- Styrene
- Benzenoid
- Monocyclic benzene moiety
- Sulfonyl
- Organosulfonic acid
- Organosulfonic acid or derivatives
- Organic sulfonic acid or derivatives
- Organic alkali metal salt
- Organic salt
- Hydrocarbon derivative
- Organosulfur compound
- Organic oxide
- Organic oxygen compound
- Organic sodium salt
- 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 | splash10-03di-0000090000-dd457baab5330428e9cb | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0bt9-0023970000-16e0d949a4c77c4e9a0d | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-109s-1078900000-6aaf215f0de5c43c3b9b | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-0000090000-d8f9d7889741c5eda39f | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03di-0000090000-d8f9d7889741c5eda39f | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-03di-0000090000-d8f9d7889741c5eda39f | 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 | 33786 |
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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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