| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-06-03 09:59:09 UTC |
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| Update Date | 2016-11-09 01:22:42 UTC |
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| Accession Number | CHEM042577 |
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| Identification |
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| Common Name | 6-Hydroxy-hydrochlorothiazid |
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| Class | Small Molecule |
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| Description | Not Available |
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| Contaminant Sources | |
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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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| 6-Hydroxy-1,1-dioxo-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulphonamide | Generator | | 6-Hydroxy-1,1-dioxo-3,4-dihydro-2H-1λ⁶,2,4-benzothiadiazine-7-sulphonamide | Generator |
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| Chemical Formula | C7H9N3O5S2 |
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| Average Molecular Mass | 279.290 g/mol |
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| Monoisotopic Mass | 278.998 g/mol |
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| CAS Registry Number | Not Available |
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| IUPAC Name | 6-hydroxy-1,1-dioxo-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-7-sulfonamide |
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| Traditional Name | 6-hydroxy-1,1-dioxo-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-7-sulfonamide |
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| SMILES | NS(=O)(=O)C1=C(O)C=C2NCNS(=O)(=O)C2=C1 |
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| InChI Identifier | InChI=1S/C7H9N3O5S2/c8-16(12,13)7-2-6-4(1-5(7)11)9-3-10-17(6,14)15/h1-2,9-11H,3H2,(H2,8,12,13) |
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| InChI Key | QLCTWQHNZORGOV-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as 1,2,4-benzothiadiazine-1,1-dioxides. These are aromatic heterocyclic compounds containing a 1,2,4-benzothiadiazine ring system with two S=O bonds at the 1-position. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Thiadiazines |
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| Sub Class | Benzothiadiazines |
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| Direct Parent | 1,2,4-benzothiadiazine-1,1-dioxides |
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| Alternative Parents | |
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| Substituents | - 1,2,4-benzothiadiazine-1,1-dioxide
- Secondary aliphatic/aromatic amine
- 1-hydroxy-2-unsubstituted benzenoid
- Organosulfonic acid amide
- Benzenoid
- Organic sulfonic acid or derivatives
- Organosulfonic acid or derivatives
- Sulfonyl
- Aminosulfonyl compound
- Secondary amine
- Azacycle
- Organic nitrogen compound
- Organic oxide
- Organopnictogen compound
- Amine
- Organosulfur compound
- Organooxygen compound
- Organonitrogen compound
- Hydrocarbon derivative
- Organic oxygen compound
- Aromatic heteropolycyclic compound
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| Molecular Framework | Aromatic heteropolycyclic 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 | splash10-001i-0090000000-575aa22813c2e5abf0fe | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-001r-2690000000-0dd2e8580dd678939477 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0v4i-2920000000-72a724d5bcd0d4a9e935 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004j-1390000000-ea83867946f4a286e011 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-01tc-9350000000-563aa8c6404f2cef5e35 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-9100000000-e39931de8557438c2e10 | 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 | Not Available |
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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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