Identification

Generic Name
Ethanesulfonic acid
DrugBank Accession Number
DB03635
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 110.132
Monoisotopic: 110.003764748
Chemical Formula
C2H6O3S
Synonyms
  • 1-ethanesulfonic acid
  • 2-ethanesulfonic acid
  • Ethane sulphonic acid
  • Ethanesulphonic acid
  • Ethylsulfonic acid
  • Ethylsulphonic acid

Pharmacology

Indication

Not Available

Reduce drug development failure rates
Build, train, & validate machine-learning models
with evidence-based and structured datasets.
See how
Build, train, & validate predictive machine-learning models with structured datasets.
See how
Contraindications & Blackbox Warnings
Avoid life-threatening adverse drug events
Improve clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.
Learn more
Avoid life-threatening adverse drug events & improve clinical decision support.
Learn more
Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UPlatelet basic proteinNot AvailableHumans
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
Improve decision support & research outcomes
With structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates.
Learn more
Improve decision support & research outcomes with our structured adverse effects data.
Learn more
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 / Alkanesulfonic acids / Organic oxides / Hydrocarbon derivatives
Substituents
Aliphatic acyclic compound / Alkanesulfonic acid / Hydrocarbon derivative / Organic oxide / Organic oxygen compound / Organosulfonic acid / Organosulfur compound / Sulfonyl
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
alkanesulfonic acid (CHEBI:42465)
Affected organisms
Not Available

Chemical Identifiers

UNII
599310E3U2
CAS number
594-45-6
InChI Key
CCIVGXIOQKPBKL-UHFFFAOYSA-N
InChI
InChI=1S/C2H6O3S/c1-2-6(3,4)5/h2H2,1H3,(H,3,4,5)
IUPAC Name
ethanesulfonic acid
SMILES
CCS(O)(=O)=O

References

General References
Not Available
PubChem Compound
11668
PubChem Substance
46504764
ChemSpider
11178
ChEBI
42465
ZINC
ZINC000003861350
PDBe Ligand
ESA
Wikipedia
Ethanesulfonic_acid
PDB Entries
1f9p / 1rdf / 2h0y / 6j5s / 6j5z

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 Solubility52.4 mg/mLALOGPS
logP-1.7ALOGPS
logP-0.45Chemaxon
logS-0.32ALOGPS
pKa (Strongest Acidic)-1.3Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area54.37 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity21.4 m3·mol-1Chemaxon
Polarizability9.42 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9798
Blood Brain Barrier+0.9546
Caco-2 permeable-0.6149
P-glycoprotein substrateNon-substrate0.8529
P-glycoprotein inhibitor INon-inhibitor0.8644
P-glycoprotein inhibitor IINon-inhibitor0.9931
Renal organic cation transporterNon-inhibitor0.9547
CYP450 2C9 substrateNon-substrate0.812
CYP450 2D6 substrateNon-substrate0.8406
CYP450 3A4 substrateNon-substrate0.6796
CYP450 1A2 substrateNon-inhibitor0.9181
CYP450 2C9 inhibitorNon-inhibitor0.9039
CYP450 2D6 inhibitorNon-inhibitor0.9237
CYP450 2C19 inhibitorNon-inhibitor0.8941
CYP450 3A4 inhibitorNon-inhibitor0.9918
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9661
Ames testNon AMES toxic0.7084
CarcinogenicityCarcinogens 0.8996
BiodegradationReady biodegradable0.5636
Rat acute toxicity2.1422 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.7479
hERG inhibition (predictor II)Non-inhibitor0.9196
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-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Targets

Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock new
insights and accelerate drug research.
Learn more
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
Learn more
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Glucose transmembrane transporter activity
Specific Function
LA-PF4 stimulates DNA synthesis, mitosis, glycolysis, intracellular cAMP accumulation, prostaglandin E2 secretion, and synthesis of hyaluronic acid and sulfated glycosaminoglycan. It also stimulate...
Gene Name
PPBP
Uniprot ID
P02775
Uniprot Name
Platelet basic protein
Molecular Weight
13894.035 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
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