Ethanesulfonic Acid

Identification

Name
Ethanesulfonic Acid
Accession Number
DB03635  (EXPT01359)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
UNII
599310E3U2
CAS number
Not Available
Weight
Average: 110.132
Monoisotopic: 110.003764748
Chemical Formula
C2H6O3S
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

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UPhosphonoacetaldehyde hydrolaseNot AvailableBacillus cereus
UPlatelet basic proteinNot AvailableHuman
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
11668
PubChem Substance
46504764
ChemSpider
11178
ChEBI
42465
HET
ESA
PDB Entries
1f9p / 1rdf / 2h0y

Clinical Trials

Clinical Trials
Not Available

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

Taxonomy

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
Alkanesulfonic acid / Sulfonyl / Organosulfonic acid / Organic oxygen compound / Organic oxide / Hydrocarbon derivative / Organosulfur compound / Aliphatic acyclic compound
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
alkanesulfonic acid (CHEBI:42465)

Targets

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
Kind
Protein
Organism
Human
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. [PubMed:17139284]
  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. [PubMed:17016423]

Drug created on June 13, 2005 07:24 / Updated on November 02, 2018 05:38