ChemFOnt: Showing chemical card for Thiodi-glycolic acid (CFc000226841)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:51:25 UTC

Chemfont ID

CFc000226841

Molecule Identification

Common Name

Thiodi-glycolic acid

Definition

Thiodi-glycolic acid, also known as thiodi-glycolate, belongs to the class of organic compounds known as thiodiacetic acid derivatives. Thiodiacetic acid derivatives are compounds containing a thiodiacetic acid group (or esters/salts thereof) which is made up of two 2-sulfanylacetic (OC(=O)CS) acid moieties sharing their sulfur atom. Based on a literature review a significant number of articles have been published on Thiodi-glycolic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Thiodi-glycolate	Generator

Chemical Formula

C₄H₆O₆S

Average Molecular Weight

182.15

Monoisotopic Molecular Weight

181.988509087

IUPAC Name

2-{[carboxy(hydroxy)methyl]sulfanyl}-2-hydroxyacetic acid

Traditional Name

2,2'-thiodiglycolic acid

CAS Registry Number

Not Available

SMILES

OC(SC(O)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C4H6O6S/c5-1(6)3(9)11-4(10)2(7)8/h3-4,9-10H,(H,5,6)(H,7,8)

InChI Key

GKKDCVYTLFTCSA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as thiodiacetic acid derivatives. Thiodiacetic acid derivatives are compounds containing a thiodiacetic acid group (or esters/salts thereof) which is made up of two 2-sulfanylacetic (OC(=O)CS) acid moieties sharing their sulfur atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Dicarboxylic acids and derivatives

Direct Parent

Thiodiacetic acid derivatives

Alternative Parents

Substituents

Thiodiacetic_acid
Fatty acid
Hydroxy acid
Alpha-hydroxy acid
Sulfenyl compound
Carboxylic acid
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	123 g/L	ALOGPS
logP	-1.3	ALOGPS
logP	-1	ChemAxon
logS	-0.17	ALOGPS
pKa (Strongest Acidic)	2.56	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	115.06 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	33.75 m³·mol⁻¹	ChemAxon
Polarizability	14.72 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0247305

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

396724

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

450430

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Thiodi-glycolic acid (CFc000226841)

MOL for CFc000226841 (Thiodi-glycolic acid)

3D MOL for CFc000226841 (Thiodi-glycolic acid)

3D SDF for CFc000226841 (Thiodi-glycolic acid)

3D-SDF for CFc000226841 (Thiodi-glycolic acid)

PDB for CFc000226841 (Thiodi-glycolic acid)

3D PDB for CFc000226841 (Thiodi-glycolic acid)

SMILES for CFc000226841 (Thiodi-glycolic acid)

INCHI for CFc000226841 (Thiodi-glycolic acid)

Structure for CFc000226841 (Thiodi-glycolic acid)

3D Structure for CFc000226841 (Thiodi-glycolic acid)