This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- 2,3-Dimercapto-1-propanesulfonic acid
- DrugBank Accession Number
- DB15967
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 2,3-Dimercapto-1-propanesulfonic acid (DB15967)
- Weight
- Average: 188.27
Monoisotopic: 187.96355764 - Chemical Formula
- C3H8O3S3
- Synonyms
- 2,3-Dimercapto-1-propane sulfonate
- 2,3-Dimercaptopropan-1-sulfonsaeure
- 2,3-Dimercaptopropanesulfonic acid
- DMPS
Pharmacology
- Indication
Not Available
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Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- 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
Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.- 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
- Classification
- Not classified
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 086L82361J
- CAS number
- 74-61-3
- InChI Key
- JLVSRWOIZZXQAD-UHFFFAOYSA-N
- InChI
- InChI=1S/C3H8O3S3/c4-9(5,6)2-3(8)1-7/h3,7-8H,1-2H2,(H,4,5,6)
- IUPAC Name
- 2,3-disulfanylpropane-1-sulfonic acid
- SMILES
- OS(=O)(=O)CC(S)CS
References
- General References
- Not Available
- External Links
- KEGG Compound
- C10922
- ChemSpider
- 6081
- BindingDB
- 50420189
- 1546352
- ChEBI
- 888
- ChEMBL
- CHEMBL1624767
- Wikipedia
- 2,3-Dimercapto-1-propanesulfonic_acid
Clinical Trials
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 0.784 mg/mL ALOGPS logP -0.21 ALOGPS logP -0.078 Chemaxon logS -2.4 ALOGPS pKa (Strongest Acidic) -0.92 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 54.37 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 41.3 m3·mol-1 Chemaxon Polarizability 17.08 Å3 Chemaxon Number of Rings 0 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 splash10-000i-0900000000-a377998f99ece9dee57f Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-052f-9300000000-0a22852b60ade1b572d8 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-000i-0900000000-4b49c2c86258d6f6ead6 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0uxr-0900000000-320d79cda916a45f494f Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-03k9-9000000000-891efd0b270f0f53e776 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-9000000000-d1be4ea1280b92cdc8d6 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]- 134.49007 predictedDeepCCS 1.0 (2019) [M+H]+ 137.1136 predictedDeepCCS 1.0 (2019) [M+Na]+ 145.79677 predictedDeepCCS 1.0 (2019)
Drug created at December 02, 2020 15:15 / Updated at December 02, 2020 17:11