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Identification
NameEthanesulfonic Acid
Accession NumberDB03635  (EXPT01359)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External Identifiers Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
UNII599310E3U2
CAS numberNot Available
WeightAverage: 110.132
Monoisotopic: 110.003764748
Chemical FormulaC2H6O3S
InChI KeyInChIKey=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
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as sulfonic acids. These are compounds containing the sulfonic acid group, which has the general structure RS(=O)2OH (R is not a hydrogen atom).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassSulfonic acids and derivatives
Sub ClassSulfonic acids
Direct ParentSulfonic acids
Alternative Parents
Substituents
  • Alkanesulfonic acid
  • Sulfonyl
  • Sulfonic acid
  • Hydrocarbon derivative
  • Organosulfur compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
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 )
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot 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 FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

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 stimulates the formation and secretion of plasminogen activator by human synovial cells. NAP-2 is a ligand for CXCR1 and CXCR2, and NAP-2, NAP-2(73), NAP-2(74), NAP-2(1-66), and most potent NAP-2(1-63) are che...
Gene Name:
PPBP
Uniprot ID:
P02775
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 ]
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
Molecular Weight:
30059.425 Da
Comments
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Drug created on June 13, 2005 07:24 / Updated on August 17, 2016 12:23