| Record Information |
|---|
| Version | 1.0 |
|---|
| Creation Date | 2016-05-22 03:30:46 UTC |
|---|
| Update Date | 2016-11-09 01:15:23 UTC |
|---|
| Accession Number | CHEM016410 |
|---|
| Identification |
|---|
| Common Name | Sodium saccharin |
|---|
| Class | Small Molecule |
|---|
| Description | Not Available |
|---|
| Contaminant Sources | - FooDB Chemicals
- ToxCast & Tox21 Chemicals
|
|---|
| Contaminant Type | Not Available |
|---|
| Chemical Structure | |
|---|
| Synonyms | | Value | Source |
|---|
| Hermesetas original | Kegg | | Sodium 1,1-dioxo-1,2-benzothiazol-3-olic acid | Generator | | Calcium, saccharin | MeSH | | Saccharin | MeSH | | Saccharin calcium | MeSH | | Saccharin sodium | MeSH | | Sodium 1,1-dioxo-1λ⁶,2-benzothiazol-3-olic acid | Generator |
|
|---|
| Chemical Formula | C7H4NNaO3S |
|---|
| Average Molecular Mass | 205.160 g/mol |
|---|
| Monoisotopic Mass | 204.981 g/mol |
|---|
| CAS Registry Number | 128-44-9 |
|---|
| IUPAC Name | sodium 1,1-dioxo-1λ⁶,2-benzothiazol-3-olate |
|---|
| Traditional Name | sodium 1,1-dioxo-1λ⁶,2-benzothiazol-3-olate |
|---|
| SMILES | [Na+].[O-]C1=NS(=O)(=O)C2=CC=CC=C12 |
|---|
| InChI Identifier | InChI=1S/C7H5NO3S.Na/c9-7-5-3-1-2-4-6(5)12(10,11)8-7;/h1-4H,(H,8,9);/q;+1/p-1 |
|---|
| InChI Key | WINXNKPZLFISPD-UHFFFAOYSA-M |
|---|
| Chemical Taxonomy |
|---|
| Description | belongs to the class of organic compounds known as benzothiazoles. These are organic compounds containing a benzene fused to a thiazole ring (a five-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom). |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Organoheterocyclic compounds |
|---|
| Class | Benzothiazoles |
|---|
| Sub Class | Not Available |
|---|
| Direct Parent | Benzothiazoles |
|---|
| Alternative Parents | |
|---|
| Substituents | - 1,2-benzothiazole
- Benzenoid
- Organic sulfonic acid or derivatives
- Organosulfonic acid or derivatives
- Carboxylic acid derivative
- Carbene-type 1,3-dipolar compound
- Organic 1,3-dipolar compound
- Organic alkali metal salt
- Azacycle
- Organic nitrogen compound
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Organic salt
- Organic sodium salt
- Organonitrogen compound
- Organooxygen compound
- Hydrocarbon derivative
- Aromatic heteropolycyclic compound
|
|---|
| Molecular Framework | Aromatic heteropolycyclic compounds |
|---|
| External Descriptors | |
|---|
| 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 | splash10-0a4i-0090000000-cd751a9ee5ed288390eb | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-0390000000-0a82c15a0218b9025b78 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-1000-9630000000-105a7574a93354e65090 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-0090000000-464711f28042722ee448 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0udi-0190000000-92d78d2d2a58277196c9 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0udi-0190000000-1d3da09ff3e37f418f77 | 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 | 61074 |
|---|
| Kegg Compound ID | C12284 |
|---|
| YMDB ID | Not Available |
|---|
| ECMDB ID | Not Available |
|---|
| References |
|---|
| Synthesis Reference | Not Available |
|---|
| MSDS | Not Available |
|---|
| General References | Not Available |
|---|
