Vinylsulfonic acid

Identification

Generic Name
Vinylsulfonic acid
DrugBank Accession Number
DB04359
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 108.116
Monoisotopic: 107.988114684
Chemical Formula
C2H4O3S
Synonyms
  • Ethylenesulfonic acid
  • Vinylsulphonic acid

Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UPhosphonoacetaldehyde hydrolaseNot AvailableBacillus 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
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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
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
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
PhaseStatusPurposeConditionsCount

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
PropertyValueSource
Water Solubility20.2 mg/mLALOGPS
logP-1.9ALOGPS
logP-0.23Chemaxon
logS-0.73ALOGPS
pKa (Strongest Acidic)-1.3Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area54.37 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity20.69 m3·mol-1Chemaxon
Polarizability8.59 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9048
Blood Brain Barrier+0.9632
Caco-2 permeable-0.6152
P-glycoprotein substrateNon-substrate0.9129
P-glycoprotein inhibitor INon-inhibitor0.863
P-glycoprotein inhibitor IINon-inhibitor0.9904
Renal organic cation transporterNon-inhibitor0.9465
CYP450 2C9 substrateNon-substrate0.8383
CYP450 2D6 substrateNon-substrate0.8254
CYP450 3A4 substrateNon-substrate0.7138
CYP450 1A2 substrateNon-inhibitor0.8437
CYP450 2C9 inhibitorNon-inhibitor0.842
CYP450 2D6 inhibitorNon-inhibitor0.9088
CYP450 2C19 inhibitorNon-inhibitor0.8106
CYP450 3A4 inhibitorNon-inhibitor0.9857
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9655
Ames testNon AMES toxic0.8642
CarcinogenicityCarcinogens 0.8799
BiodegradationNot ready biodegradable0.7621
Rat acute toxicity2.7656 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.7681
hERG inhibition (predictor II)Non-inhibitor0.948
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-004i-9200000000-aeff60053ebcbac8e049
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9300000000-e3c9b94b557b64f03143
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-053r-9700000000-0925cff40ed3e0e8ae4e
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9000000000-f52139971caeaf13f740
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a59-8900000000-cd55eea340bd82ab4799
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9000000000-a910a877a3e589775e0a
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-9000000000-e2982c5bbb4a9e7bf066
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-114.54213
predicted
DeepCCS 1.0 (2019)
[M+H]+117.28961
predicted
DeepCCS 1.0 (2019)
[M+Na]+125.70868
predicted
DeepCCS 1.0 (2019)

Targets

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Kind
Protein
Organism
Bacillus cereus
Pharmacological action
Unknown
General Function
Phosphonoacetaldehyde hydrolase activity
Specific Function
Involved in phosphonate degradation.
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