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Thioglycolic 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
Thioglycolic acid
DrugBank Accession Number
DB15429
Background

Thioglycolic acid is under investigation in clinical trial NCT03238105 (Treatment of Periorbicular Hyperchromia Comparing 10% Thioglycolic Acid Peeling Versus Pulsed Intense Light).

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 92.117
Monoisotopic: 91.993200062
Chemical Formula
C2H4O2S
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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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
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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 alpha-mercaptocarboxylic acids. These are carboxylic acids that bear a thiol group at the C-2 position. Alpha-mercaptocarboxylic acids have the general formula RC(S)C(=O)O, where R = H, organyl group.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Carboxylic acids
Direct Parent
alpha-Mercaptocarboxylic acids
Alternative Parents
Monocarboxylic acids and derivatives / Alkylthiols / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
Substituents
2-mercaptocarboxylic acid / Aliphatic acyclic compound / Alkylthiol / Carbonyl group / Hydrocarbon derivative / Monocarboxylic acid or derivatives / Organic oxide / Organic oxygen compound / Organooxygen compound / Organosulfur compound
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
sulfur-containing carboxylic acid (CHEBI:30065)
Affected organisms
Not Available

Chemical Identifiers

UNII
7857H94KHM
CAS number
68-11-1
InChI Key
CWERGRDVMFNCDR-UHFFFAOYSA-N
InChI
InChI=1S/C2H4O2S/c3-2(4)1-5/h5H,1H2,(H,3,4)
IUPAC Name
2-sulfanylacetic acid
SMILES
OC(=O)CS

References

General References
Not Available
KEGG Compound
C02086
ChemSpider
1101
BindingDB
50336509
ChEBI
30065
ChEMBL
CHEMBL116455
ZINC
ZINC000004658574
PDBe Ligand
MCR
Wikipedia
Thioglycolic_acid
PDB Entries
1t0q / 1t0s / 3vqz / 3w92 / 6jed

Clinical Trials

Clinical Trials
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4Unknown StatusTreatmentPeriorbital disorder1somestatusstop reasonjust information to hide

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility22.6 mg/mLALOGPS
logP0.09ALOGPS
logP0.0032Chemaxon
logS-0.61ALOGPS
pKa (Strongest Acidic)4.2Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area37.3 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity20.47 m3·mol-1Chemaxon
Polarizability8.17 Å3Chemaxon
Number of Rings0Chemaxon
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/MSsplash10-00di-9000000000-9bd1f54762f1e38f67f4
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-dba39713dba2f5fc6c94
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-9000000000-91fe03ace818966616c6
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-9000000000-1fd7ee38ae6d23b0aa4b
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0005-9000000000-fe7696064a6152b4b5f2
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-9000000000-d944ca3bff5b0d0c46d3
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]-105.0414317
predicted
DarkChem Lite v0.1.0
[M-H]-105.1275317
predicted
DarkChem Lite v0.1.0
[M-H]-118.776855
predicted
DeepCCS 1.0 (2019)
[M+H]+120.672264
predicted
DeepCCS 1.0 (2019)
[M+Na]+128.55232
predicted
DeepCCS 1.0 (2019)

Drug created at May 20, 2019 15:29 / Updated at June 12, 2020 16:53