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Thiosalicylic acid

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

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Identification

Generic Name
Thiosalicylic acid
DrugBank Accession Number
DB14026
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 154.186
Monoisotopic: 154.008850126
Chemical Formula
C7H6O2S
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
  • Thiosalicylic acid
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Pharmacology

Indication

Not Available

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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

Adverse Effects
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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.
DrugInteraction
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interactions in your software
AbciximabThe risk or severity of bleeding can be increased when Thiosalicylic acid is combined with Abciximab.
AcarboseThiosalicylic acid may increase the hypoglycemic activities of Acarbose.
AceclofenacThe therapeutic efficacy of Thiosalicylic acid can be decreased when used in combination with Aceclofenac.
AcenocoumarolThiosalicylic acid may increase the anticoagulant activities of Acenocoumarol.
AcetaminophenThe risk or severity of adverse effects can be increased when Acetaminophen is combined with Thiosalicylic acid.
Food Interactions
Not Available

Products

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International/Other Brands
Pirosal / Thiocyl

Categories

Drug Categories
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
CIP6LXN5XW
CAS number
147-93-3
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

References

General References
Not Available
KEGG Drug
D08586
ChemSpider
5248
BindingDB
50239391
RxNav
322165
ChEBI
59124
ChEMBL
CHEMBL119888
ZINC
ZINC000000284503
PDBe Ligand
JKE
Wikipedia
Thiosalicylic_acid
PDB Entries
3lk1 / 4e4a / 6g9x / 6k4t

Clinical Trials

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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/MSsplash10-000i-0900000000-d3cfdb6daba17b18fc3c
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-1900000000-67026496ee449b58a411
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-2900000000-3345f48abe8058eaa269
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0900000000-d258f2a4a6bbf318ea56
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0uy3-9200000000-e3a5c80c4dad4e93b6aa
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-1900000000-90d4fa8fd23405d0d283
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-125.67674
predicted
DeepCCS 1.0 (2019)
[M+H]+128.31874
predicted
DeepCCS 1.0 (2019)
[M+Na]+136.94481
predicted
DeepCCS 1.0 (2019)

Drug created at May 15, 2018 16:51 / Updated at February 21, 2021 18:54