Thiosalicylic acid

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Name
Thiosalicylic acid
Accession Number
DB14026
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
  • 2-Carboxythiophenol
  • 2-Mercaptobenzoic acid
  • 2-Sulfanylbenzoic acid
  • 2-Thiosalicylic acid
  • o-Benzoic acid thiol
  • o-Carboxythiophenol
  • o-Mercaptobenzoic acid
  • o-Mercaptobenzösäure
  • o-Sulfhydrylbenzoic acid
  • o-Thiosalicylic acid
  • Thiophenol-2-carboxylic acid
  • Thiosalicylate
International/Other Brands
Pirosal / Thiocyl
Categories
UNII
CIP6LXN5XW
CAS number
147-93-3
Weight
Average: 154.186
Monoisotopic: 154.008850126
Chemical Formula
C7H6O2S
InChI Key
NBOMNTLFRHMDEZ-UHFFFAOYSA-N
InChI
InChI=1S/C7H6O2S/c8-7(9)5-3-1-2-4-6(5)10/h1-4,10H,(H,8,9)
IUPAC Name
2-sulfanylbenzoic acid
SMILES
OC(=O)C1=C(S)C=CC=C1

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
Not Available
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
KEGG Drug
D08586
ChemSpider
5248
ChEBI
59124
ChEMBL
CHEMBL119888
HET
JKE
Wikipedia
Thiosalicylic_acid
PDB Entries
3lk1 / 4e4a

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 Solubility1.7 mg/mLALOGPS
logP1.65ALOGPS
logP1.72ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)3.34ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area37.3 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity41.32 m3·mol-1ChemAxon
Polarizability14.89 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
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

Classification
Not classified

Drug created on May 15, 2018 10:51 / Updated on November 02, 2018 07:49