Pseudosaccharin chloride
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This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- Pseudosaccharin chloride
- DrugBank Accession Number
- DB14628
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 201.62
Monoisotopic: 200.9651272 - Chemical Formula
- C7H4ClNO2S
- Synonyms
- 3-Chloro-psi-saccharin
- 3-Chlorobenzo(d)isothiazole 1,1-dioxide
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
- Not Available
- Absorption
Not Available
- Volume of distribution
Not Available
- Protein binding
Not Available
- Metabolism
- Not Available
- Route of elimination
Not Available
- Half-life
Not Available
- Clearance
Not Available
- Adverse Effects
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- Toxicity
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs
- Not Available
Interactions
- Drug Interactions
- This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.Not Available
- Food Interactions
- Not Available
Categories
- Drug Categories
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound 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
- Benzenoids / Organosulfonic acids and derivatives / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds / Organochlorides / Organic oxides / Hydrocarbon derivatives
- Substituents
- 1,2-benzothiazole / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Hydrocarbon derivative / Organic nitrogen compound / Organic oxide / Organic oxygen compound / Organic sulfonic acid or derivatives / Organochloride
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 1AYD6UVV3F
- CAS number
- 567-19-1
- InChI Key
- VBEJRJPHNPIURV-UHFFFAOYSA-N
- InChI
- InChI=1S/C7H4ClNO2S/c8-7-5-3-1-2-4-6(5)12(10,11)9-7/h1-4H
- IUPAC Name
- 3-chloro-1lambda6,2-benzothiazole-1,1-dione
- SMILES
- ClC1=NS(=O)(=O)C2=CC=CC=C12
References
- General References
- Not Available
- External Links
- ChemSpider
- 58316
- ZINC
- ZINC000001681597
Clinical Trials
- Clinical Trials
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Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Not Available
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.282 mg/mL ALOGPS logP 1.14 ALOGPS logP 1.35 Chemaxon logS -2.8 ALOGPS pKa (Strongest Basic) -3.5 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 46.5 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 46.29 m3·mol-1 Chemaxon Polarizability 17.36 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-0090000000-bb8f83c56672c7e0f12e Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-0900000000-01f5a93a00371ae8f7dd Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-0900000000-a8faac7f2de6e0c762fb Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-0090000000-8b669ca227e96d69bad8 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-006t-0900000000-27d9827a5e551ec6d49a Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-3690000000-0e0a869e5a607520b64d Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 132.90913 predictedDeepCCS 1.0 (2019) [M+H]+ 135.57526 predictedDeepCCS 1.0 (2019) [M+Na]+ 144.27953 predictedDeepCCS 1.0 (2019)
Drug created at August 31, 2018 22:45 / Updated at June 12, 2020 16:53