ChemFOnt: Showing chemical card for 3,3',5-Triiodothyroacetic acid sulfate (CFc000225549)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:49:02 UTC

Chemfont ID

CFc000225549

Molecule Identification

Common Name

3,3',5-Triiodothyroacetic acid sulfate

Definition

3,3',5-Triiodothyroacetic acid sulfate, also known as TA3 sulfate, belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group. Based on a literature review very few articles have been published on 3,3',5-Triiodothyroacetic acid sulfate.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3,3',5-Triiodothyroacetate sulfate	Generator
3,3',5-Triiodothyroacetate sulphate	Generator
3,3',5-Triiodothyroacetic acid sulfuric acid	Generator
3,3',5-Triiodothyroacetic acid sulphuric acid	Generator
TA3 sulfate	HMDB

Chemical Formula

C₁₄H₉I₃O₇S

Average Molecular Weight

701.99

Monoisotopic Molecular Weight

701.72031

IUPAC Name

2-{3,5-diiodo-4-[3-iodo-4-(sulfooxy)phenoxy]phenyl}acetic acid

Traditional Name

{3,5-diiodo-4-[3-iodo-4-(sulfooxy)phenoxy]phenyl}acetic acid

CAS Registry Number

Not Available

SMILES

OC(=O)CC1=CC(I)=C(OC2=CC(I)=C(OS(O)(=O)=O)C=C2)C(I)=C1

InChI Identifier

InChI=1S/C14H9I3O7S/c15-9-6-8(1-2-12(9)24-25(20,21)22)23-14-10(16)3-7(4-11(14)17)5-13(18)19/h1-4,6H,5H2,(H,18,19)(H,20,21,22)

InChI Key

RQFIRFIYGYWVRP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylethers

Direct Parent

Diphenylethers

Alternative Parents

Substituents

Diphenylether
Diaryl ether
Phenylsulfate
Arylsulfate
Phenoxy compound
Phenol ether
Halobenzene
Iodobenzene
Aryl halide
Aryl iodide
Sulfuric acid ester
Sulfate-ester
Sulfuric acid monoester
Organic sulfuric acid or derivatives
Monocarboxylic acid or derivatives
Ether
Carboxylic acid
Carboxylic acid derivative
Organohalogen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organoiodide
Organooxygen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	0.0088 g/L	ALOGPS
logP	2.31	ALOGPS
logP	2.85	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	-2.8	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	110.13 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	115.67 m³·mol⁻¹	ChemAxon
Polarizability	45.95 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0246013

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

111925

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

125851

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3,3',5-Triiodothyroacetic acid sulfate (CFc000225549)

MOL for CFc000225549 (3,3',5-Triiodothyroacetic acid sulfate)

3D MOL for CFc000225549 (3,3',5-Triiodothyroacetic acid sulfate)

3D SDF for CFc000225549 (3,3',5-Triiodothyroacetic acid sulfate)

3D-SDF for CFc000225549 (3,3',5-Triiodothyroacetic acid sulfate)

PDB for CFc000225549 (3,3',5-Triiodothyroacetic acid sulfate)

3D PDB for CFc000225549 (3,3',5-Triiodothyroacetic acid sulfate)

SMILES for CFc000225549 (3,3',5-Triiodothyroacetic acid sulfate)

INCHI for CFc000225549 (3,3',5-Triiodothyroacetic acid sulfate)

Structure for CFc000225549 (3,3',5-Triiodothyroacetic acid sulfate)

3D Structure for CFc000225549 (3,3',5-Triiodothyroacetic acid sulfate)