ChemFOnt: Showing chemical card for 3,5-Diiodothyropropionic acid (CFc000225594)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:49:07 UTC

Chemfont ID

CFc000225594

Molecule Identification

Common Name

3,5-Diiodothyropropionic acid

Definition

3,5-Diiodothyropropionic acid, also known as 3,5-ditpa or 3,5-diiodothyropropanoate, 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 a significant number of articles have been published on 3,5-Diiodothyropropionic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3,5-Diiodo-4-(4-hydroxyphenoxy)hydrocinnamic acid	ChEBI
3,5-Diiodothyropropanoic acid	ChEBI
3,5-Ditpa	ChEBI
3-[4-(4-Hydroxyphenoxy)-3,5-diiodophenyl]propionic acid	ChEBI
DITPA	ChEBI
3,5-Diiodo-4-(4-hydroxyphenoxy)hydrocinnamate	Generator
3,5-Diiodothyropropanoate	Generator
3-[4-(4-Hydroxyphenoxy)-3,5-diiodophenyl]propionate	Generator
3,5-Diiodothyropropionate	Generator
DITPA CPD	HMDB
3,5-Diiodothyropropionic acid	MeSH

Chemical Formula

C₁₅H₁₂I₂O₄

Average Molecular Weight

510.066

Monoisotopic Molecular Weight

509.8825

IUPAC Name

3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propanoic acid

Traditional Name

3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propanoic acid

CAS Registry Number

Not Available

SMILES

OC(=O)CCC1=CC(I)=C(OC2=CC=C(O)C=C2)C(I)=C1

InChI Identifier

InChI=1S/C15H12I2O4/c16-12-7-9(1-6-14(19)20)8-13(17)15(12)21-11-4-2-10(18)3-5-11/h2-5,7-8,18H,1,6H2,(H,19,20)

InChI Key

WONYMNWUJVKVII-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
3-phenylpropanoic-acid
Phenoxy compound
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
Halobenzene
Iodobenzene
Aryl halide
Aryl iodide
Carboxylic acid derivative
Carboxylic acid
Ether
Monocarboxylic acid or derivatives
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Organoiodide
Carbonyl group
Organohalogen compound
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	0.0069 g/L	ALOGPS
logP	5.09	ALOGPS
logP	5.11	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	2.5	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	96.91 m³·mol⁻¹	ChemAxon
Polarizability	37.6 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0246058

DrugBank ID

DB12629

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

141095

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

160565

PDB ID

Not Available

ChEBI ID

134267

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3,5-Diiodothyropropionic acid (CFc000225594)

MOL for CFc000225594 (3,5-Diiodothyropropionic acid)

3D MOL for CFc000225594 (3,5-Diiodothyropropionic acid)

3D SDF for CFc000225594 (3,5-Diiodothyropropionic acid)

3D-SDF for CFc000225594 (3,5-Diiodothyropropionic acid)

PDB for CFc000225594 (3,5-Diiodothyropropionic acid)

3D PDB for CFc000225594 (3,5-Diiodothyropropionic acid)

SMILES for CFc000225594 (3,5-Diiodothyropropionic acid)

INCHI for CFc000225594 (3,5-Diiodothyropropionic acid)

Structure for CFc000225594 (3,5-Diiodothyropropionic acid)

3D Structure for CFc000225594 (3,5-Diiodothyropropionic acid)