| Record Information |
|---|
| Version | 1.0 |
|---|
| Creation Date | 2016-06-03 10:42:11 UTC |
|---|
| Update Date | 2016-11-09 01:22:53 UTC |
|---|
| Accession Number | CHEM043208 |
|---|
| Identification |
|---|
| Common Name | 2,3-Dihydro-thieno[3,4-b][1,4]dioxin-5,7-dicarboxylic acid |
|---|
| Class | Small Molecule |
|---|
| Description | |
|---|
| Contaminant Sources | |
|---|
| Contaminant Type | Not Available |
|---|
| Chemical Structure | |
|---|
| Synonyms | | Value | Source |
|---|
| 2H,3H-Thieno[3,4-b][1,4]dioxine-5,7-dicarboxylate | Generator |
|
|---|
| Chemical Formula | C8H6O6S |
|---|
| Average Molecular Mass | 230.190 g/mol |
|---|
| Monoisotopic Mass | 229.989 g/mol |
|---|
| CAS Registry Number | 18361-03-0 |
|---|
| IUPAC Name | 2H,3H-thieno[3,4-b][1,4]dioxine-5,7-dicarboxylic acid |
|---|
| Traditional Name | 2H,3H-thieno[3,4-b][1,4]dioxine-5,7-dicarboxylic acid |
|---|
| SMILES | OC(=O)C1=C2OCCOC2=C(S1)C(O)=O |
|---|
| InChI Identifier | InChI=1S/C8H6O6S/c9-7(10)5-3-4(14-2-1-13-3)6(15-5)8(11)12/h1-2H2,(H,9,10)(H,11,12) |
|---|
| InChI Key | NWIYUAISDYJVMZ-UHFFFAOYSA-N |
|---|
| Chemical Taxonomy |
|---|
| Description | belongs to the class of organic compounds known as thiophene carboxylic acids. Thiophene carboxylic acids are compounds containing a thiophene ring which bears a carboxylic acid group. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Organoheterocyclic compounds |
|---|
| Class | Thiophenes |
|---|
| Sub Class | Thiophene carboxylic acids and derivatives |
|---|
| Direct Parent | Thiophene carboxylic acids |
|---|
| Alternative Parents | |
|---|
| Substituents | - Thiophene carboxylic acid
- Alkyl aryl ether
- Para-dioxin
- Dicarboxylic acid or derivatives
- Heteroaromatic compound
- Oxacycle
- Ether
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Aromatic heteropolycyclic compound
|
|---|
| Molecular Framework | Aromatic heteropolycyclic compounds |
|---|
| External Descriptors | Not Available |
|---|
| Biological Properties |
|---|
| Status | Detected and Not Quantified |
|---|
| Origin | Not Available |
|---|
| Cellular Locations | Not Available |
|---|
| Biofluid Locations | Not Available |
|---|
| Tissue Locations | Not Available |
|---|
| Pathways | Not Available |
|---|
| Applications | Not Available |
|---|
| Biological Roles | Not Available |
|---|
| Chemical Roles | Not Available |
|---|
| Physical Properties |
|---|
| State | Not Available |
|---|
| Appearance | Not Available |
|---|
| Experimental Properties | | Property | Value |
|---|
| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
|
|---|
| Predicted Properties | |
|---|
| Spectra |
|---|
| Spectra | | Spectrum Type | Description | Splash Key | View |
|---|
| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-03e9-0490000000-f5af63f470f937c4a225 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-001i-0950000000-fb66d8ae25dc9682bbc4 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0f89-7900000000-2063609a06523899a05b | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-003r-0960000000-e2cc2cf2430e6a666ae3 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0016-0900000000-f72652c714c2b372ea5f | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-000i-0900000000-a63f4bc18e47cb4c495a | Spectrum |
|
|---|
| Toxicity Profile |
|---|
| Route of Exposure | Not Available |
|---|
| Mechanism of Toxicity | Not Available |
|---|
| Metabolism | Not Available |
|---|
| Toxicity Values | Not Available |
|---|
| Lethal Dose | Not Available |
|---|
| Carcinogenicity (IARC Classification) | Not Available |
|---|
| Uses/Sources | Not Available |
|---|
| Minimum Risk Level | Not Available |
|---|
| Health Effects | Not Available |
|---|
| Symptoms | Not Available |
|---|
| Treatment | Not Available |
|---|
| Concentrations |
|---|
| Not Available |
|---|
| External Links |
|---|
| DrugBank ID | Not Available |
|---|
| HMDB ID | Not Available |
|---|
| FooDB ID | Not Available |
|---|
| Phenol Explorer ID | Not Available |
|---|
| KNApSAcK ID | Not Available |
|---|
| BiGG ID | Not Available |
|---|
| BioCyc ID | Not Available |
|---|
| METLIN ID | Not Available |
|---|
| PDB ID | Not Available |
|---|
| Wikipedia Link | Not Available |
|---|
| Chemspider ID | Not Available |
|---|
| ChEBI ID | Not Available |
|---|
| PubChem Compound ID | 728841 |
|---|
| Kegg Compound ID | Not Available |
|---|
| YMDB ID | Not Available |
|---|
| ECMDB ID | Not Available |
|---|
| References |
|---|
| Synthesis Reference | Not Available |
|---|
| MSDS | Not Available |
|---|
| General References | Not Available |
|---|
