2-[4-({2-Ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl}sulfanyl)-2-methylphenoxy]acetic acid (CED0051287)

Record Information

Version

1.0

Creation Date

2026-04-05 13:13:14 UTC

Update Date

2026-08-21 18:53:17 UTC

Accession Number

CHEM102440

Identification

Common Name

2-[4-({2-Ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl}sulfanyl)-2-methylphenoxy]acetic acid

Class

Small Molecule

Description

2-[4-({2-Ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl}sulfanyl)-2-methylphenoxy]acetic acid belongs to the phenoxyacetic acid derivatives, a subclass of benzene and substituted derivatives within the organic compounds. This compound has the chemical formula C21H23F3O5S and an average molecular weight of 444.47 g/mol. It is an agonist of the protein target Peroxisome proliferator-activated receptor delta (PPARD). Regarding its occurrence, the substance is found in or released from healthcare, pharmaceuticals & veterinary products specifically related to bile therapy, with oral exposure being the recorded route.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₁H₂₃F₃O₅S

Average Molecular Mass

444.470 g/mol

Monoisotopic Mass

444.122 g/mol

CAS Registry Number

851528-79-5

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

CCO[C@H](COC1=CC=C(C=C1)C(F)(F)F)CSC1=CC=C(OCC(O)=O)C(C)=C1

InChI Identifier

InChI=1S/C21H23F3O5S/c1-3-27-17(11-28-16-6-4-15(5-7-16)21(22,23)24)13-30-18-8-9-19(14(2)10-18)29-12-20(25)26/h4-10,17H,3,11-13H2,1-2H3,(H,25,26)/t17-/m1/s1

InChI Key

JWHYSEDOYMYMNM-QGZVFWFLSA-N

Chemical Taxonomy

Classification

Not classified

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Not Available

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-0732900000-127f3030a7d22524e99e	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-0985300000-4f3d9700d2a266a8a9d4	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-0900000000-1b067fac4e299458fac5	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-01ow-1910300000-fc4648ca139a36f03dcb	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03dr-0900000000-224f8aa4a1716656268d	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-0900000000-05ca8f0a18e9cd07933f	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
6216.0	Log mg/kg	[3500:11000]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
250	Bile therapy	Healthcare, pharmaceuticals & veterinary products	Not Available

Pathways

0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Peroxisome proliferator-activated receptor alpha	Q07869	Humans	Predicted (SEA)	23.8219
Click to view 3D structure	Peroxisome proliferator-activated receptor delta	Q03181	Humans	Predicted (SEA)	17.5939
Click to view 3D structure	Peroxisome proliferator-activated receptor gamma	P37231	Humans	Predicted (SEA)	30.5947
Click to view 3D structure	Peroxisome proliferator-activated receptor delta	P35396	Mus musculus	Predicted (SEA)	2.95827
Click to view 3D structure	Peroxisome proliferator-activated receptor alpha	P23204	Mus musculus	Predicted (SEA)	11.8331
Click to view 3D structure	Voltage-gated inwardly rectifying potassium channel KCNH2	Q12809	Humans	Predicted (SEA)	908.267
Click to view 3D structure	Polyunsaturated fatty acid 5-lipoxygenase	P09917	Humans	Predicted (SEA)	107.198
Click to view 3D structure	Prostaglandin D2 receptor 2	Q9Y5Y4	Humans	Predicted (SEA)	34.7208
Click to view 3D structure	Beta-2 adrenergic receptor	P18762	Mus musculus	Predicted (SEA)	6.38364
Click to view 3D structure	Prostaglandin D2 receptor 2	Q6XKD3	Rattus norvegicus	Predicted (SEA)	1.24559
Click to view 3D structure	Prostaglandin E synthase	O14684	Humans	Predicted (SEA)	40.8708
Click to view 3D structure	Vitamin D3 receptor	P11473	Humans	Predicted (SEA)	59.2433
Click to view 3D structure	Free fatty acid receptor 4	Q5NUL3	Humans	Predicted (SEA)	110.624
Click to view 3D structure	Free fatty acid receptor 1	O14842	Humans	Predicted (SEA)	134.835
Click to view 3D structure	Peroxisome proliferator-activated receptor gamma	P37238	Mus musculus	Predicted (SEA)	53.6381
Click to view 3D structure	Voltage-gated potassium channel KCNC1	P25122	Rattus norvegicus	Predicted (SEA)	6.69503
Click to view 3D structure	Androgen receptor	P10275	Humans	Predicted (SEA)	165.741
Click to view 3D structure	ACCase	H9BT73	Alopecurus japonicus	Predicted (SEA)	23.1991
Click to view 3D structure	Prostaglandin G/H synthase 2	P35354	Humans	Predicted (SEA)	435.722
Click to view 3D structure	Protoporphyrinogen oxidase, mitochondrial	O24164	Nicotiana tabacum	Predicted (SEA)	16.2705
Click to view 3D structure	Free fatty acid receptor 1	Q76JU9	Mus musculus	Predicted (SEA)	23.0434
Click to view 3D structure	Cytochrome P450 2C9	P11712	Humans	Predicted (SEA)	3358.65
Click to view 3D structure	Prostaglandin G/H synthase 1	P05979	Ovis aries	Predicted (SEA)	267.568
Click to view 3D structure	Prostaglandin D2 receptor 2	Q9Z2J6	Mus musculus	Predicted (SEA)	8.01847
Click to view 3D structure	Free fatty acid receptor 4	Q7TMA4	Mus musculus	Predicted (SEA)	17.9053