Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- Vinylsulfonic acid
- DrugBank Accession Number
- DB04359
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for Vinylsulfonic acid (DB04359)
- Weight
- Average: 108.116
Monoisotopic: 107.988114684 - Chemical Formula
- C2H4O3S
- Synonyms
- Ethylenesulfonic acid
- Vinylsulphonic acid
Pharmacology
- Indication
Not Available
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Not Available
- Mechanism of action
Target Actions Organism UPhosphonoacetaldehyde hydrolase Not Available Bacillus cereus - 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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as organosulfonic acids. These are compounds containing the sulfonic acid group, which has the general structure RS(=O)2OH (R is not a hydrogen atom).
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Organic sulfonic acids and derivatives
- Sub Class
- Organosulfonic acids and derivatives
- Direct Parent
- Organosulfonic acids
- Alternative Parents
- Sulfonyls / Organic oxides / Hydrocarbon derivatives
- Substituents
- Aliphatic acyclic compound / Hydrocarbon derivative / Organic oxide / Organic oxygen compound / Organosulfonic acid / Organosulfur compound / Sulfonyl
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- GJ6489R1WE
- CAS number
- 1184-84-5
- InChI Key
- NLVXSWCKKBEXTG-UHFFFAOYSA-N
- InChI
- InChI=1S/C2H4O3S/c1-2-6(3,4)5/h2H,1H2,(H,3,4,5)
- IUPAC Name
- ethenesulfonic acid
- SMILES
- OS(=O)(=O)C=C
References
- General References
- Not Available
- External Links
- PubChem Compound
- 62474
- PubChem Substance
- 46507963
- ChemSpider
- 56254
- ChEMBL
- CHEMBL1236690
- ZINC
- ZINC000004216798
- Therapeutic Targets Database
- DNC001496
- PDBe Ligand
- VSO
- Wikipedia
- Vinylsulfonic_acid
- PDB Entries
- 1rql
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
- Solid
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 20.2 mg/mL ALOGPS logP -1.9 ALOGPS logP -0.23 Chemaxon logS -0.73 ALOGPS pKa (Strongest Acidic) -1.3 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 54.37 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 20.69 m3·mol-1 Chemaxon Polarizability 8.59 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
Property Value Probability Human Intestinal Absorption + 0.9048 Blood Brain Barrier + 0.9632 Caco-2 permeable - 0.6152 P-glycoprotein substrate Non-substrate 0.9129 P-glycoprotein inhibitor I Non-inhibitor 0.863 P-glycoprotein inhibitor II Non-inhibitor 0.9904 Renal organic cation transporter Non-inhibitor 0.9465 CYP450 2C9 substrate Non-substrate 0.8383 CYP450 2D6 substrate Non-substrate 0.8254 CYP450 3A4 substrate Non-substrate 0.7138 CYP450 1A2 substrate Non-inhibitor 0.8437 CYP450 2C9 inhibitor Non-inhibitor 0.842 CYP450 2D6 inhibitor Non-inhibitor 0.9088 CYP450 2C19 inhibitor Non-inhibitor 0.8106 CYP450 3A4 inhibitor Non-inhibitor 0.9857 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9655 Ames test Non AMES toxic 0.8642 Carcinogenicity Carcinogens 0.8799 Biodegradation Not ready biodegradable 0.7621 Rat acute toxicity 2.7656 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.7681 hERG inhibition (predictor II) Non-inhibitor 0.948
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-004i-9200000000-aeff60053ebcbac8e049 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-9300000000-e3c9b94b557b64f03143 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-053r-9700000000-0925cff40ed3e0e8ae4e Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-9000000000-f52139971caeaf13f740 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0a59-8900000000-cd55eea340bd82ab4799 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-9000000000-a910a877a3e589775e0a Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-03di-9000000000-e2982c5bbb4a9e7bf066 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]- 114.54213 predictedDeepCCS 1.0 (2019) [M+H]+ 117.28961 predictedDeepCCS 1.0 (2019) [M+Na]+ 125.70868 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Bacillus cereus
- Pharmacological action
- Unknown
- General Function
- Involved in phosphonate degradation.
- Specific Function
- magnesium ion binding
- Gene Name
- phnX
- Uniprot ID
- O31156
- Uniprot Name
- Phosphonoacetaldehyde hydrolase
- Molecular Weight
- 30059.425 Da
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52