| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-19 02:35:32 UTC |
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| Update Date | 2016-11-09 01:13:42 UTC |
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| Accession Number | CHEM008010 |
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| Identification |
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| Common Name | Benfuresate |
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| Class | Small Molecule |
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| Description | |
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| Contaminant Sources | - My Exposome Chemicals
- STOFF IDENT Compounds
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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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| Benfuresic acid | Generator | | Benfuresate | MeSH | | 3,3-Dimethyl-2,3-dihydro-1-benzofuran-5-yl ethane-1-sulfonic acid | Generator | | 3,3-Dimethyl-2,3-dihydro-1-benzofuran-5-yl ethane-1-sulphonate | Generator | | 3,3-Dimethyl-2,3-dihydro-1-benzofuran-5-yl ethane-1-sulphonic acid | Generator |
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| Chemical Formula | C12H16O4S |
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| Average Molecular Mass | 256.320 g/mol |
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| Monoisotopic Mass | 256.077 g/mol |
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| CAS Registry Number | 68505-69-1 |
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| IUPAC Name | 3,3-dimethyl-2,3-dihydro-1-benzofuran-5-yl ethane-1-sulfonate |
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| Traditional Name | 3,3-dimethyl-2H-1-benzofuran-5-yl ethanesulfonate |
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| SMILES | CCS(=O)(=O)OC1=CC2=C(OCC2(C)C)C=C1 |
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| InChI Identifier | InChI=1S/C12H16O4S/c1-4-17(13,14)16-9-5-6-11-10(7-9)12(2,3)8-15-11/h5-7H,4,8H2,1-3H3 |
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| InChI Key | QGQSRQPXXMTJCM-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as coumarans. Coumarans are compounds containing the coumaran skeleton, which consists of a benzene ring fused to a 2,3-dihydrofuran ring. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Coumarans |
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| Sub Class | Not Available |
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| Direct Parent | Coumarans |
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| Alternative Parents | |
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| Substituents | - Coumaran
- Alkyl aryl ether
- Benzenoid
- Organosulfonic acid ester
- Sulfonic acid ester
- Organic sulfonic acid or derivatives
- Sulfonyl
- Organosulfonic acid or derivatives
- Ether
- Oxacycle
- Organic oxygen compound
- Hydrocarbon derivative
- Organosulfur compound
- Organooxygen compound
- Organic oxide
- Aromatic heteropolycyclic compound
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| Molecular Framework | Aromatic heteropolycyclic compounds |
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| External Descriptors | |
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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 | splash10-0a4i-1090000000-7280c86744abdf4c83a2 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0k96-6390000000-aea30762b0e668c1ebc2 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-069c-9510000000-58fa98530ba2584ed03c | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a6r-0090000000-8b2b70695ce49502f452 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-1490000000-bdbbe034dc7b854b56e7 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-01ot-6950000000-2858cb043d7424ea6a57 | 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 | 3034378 |
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| Kegg Compound ID | C18452 |
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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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