Ethanesulfonic acid
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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
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UPlatelet basic protein Not Available Humans 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 / 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
- External Links
- 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
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 52.4 mg/mL ALOGPS logP -1.7 ALOGPS logP -0.45 Chemaxon logS -0.32 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 21.4 m3·mol-1 Chemaxon Polarizability 9.42 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 + 0.9798 Blood Brain Barrier + 0.9546 Caco-2 permeable - 0.6149 P-glycoprotein substrate Non-substrate 0.8529 P-glycoprotein inhibitor I Non-inhibitor 0.8644 P-glycoprotein inhibitor II Non-inhibitor 0.9931 Renal organic cation transporter Non-inhibitor 0.9547 CYP450 2C9 substrate Non-substrate 0.812 CYP450 2D6 substrate Non-substrate 0.8406 CYP450 3A4 substrate Non-substrate 0.6796 CYP450 1A2 substrate Non-inhibitor 0.9181 CYP450 2C9 inhibitor Non-inhibitor 0.9039 CYP450 2D6 inhibitor Non-inhibitor 0.9237 CYP450 2C19 inhibitor Non-inhibitor 0.8941 CYP450 3A4 inhibitor Non-inhibitor 0.9918 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9661 Ames test Non AMES toxic 0.7084 Carcinogenicity Carcinogens 0.8996 Biodegradation Ready biodegradable 0.5636 Rat acute toxicity 2.1422 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.7479 hERG inhibition (predictor II) Non-inhibitor 0.9196
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-004i-9000000000-5d9102da5a5ff0e89a1d Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-03e9-4900000000-c33e9126fbfa4ceb332c Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-3900000000-7f09219c8891028c710f Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-03di-9800000000-340426db95b3bf888bd6 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-9000000000-dc22cd991f6c057732d0 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-03di-9000000000-c64ccfe39116eee55981 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-9000000000-6a157f1efe74cfdf7711 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]- 112.1244339 predictedDarkChem Lite v0.1.0 [M-H]- 125.34026 predictedDeepCCS 1.0 (2019) [M+H]+ 128.13982 predictedDeepCCS 1.0 (2019) [M+Na]+ 136.22295 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsPlatelet basic protein
- 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
2. DetailsPhosphonoacetaldehyde hydrolase
- 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