(2r)-2-[4-(4-cyano-2-fluorophenoxy)phenoxy]propanoic acid (CED0145072)

Record Information

Version

1.0

Creation Date

2026-08-19 13:59:45 UTC

Update Date

2026-08-19 13:59:45 UTC

SynCED ID

CED0145072

Secondary Accession Numbers

CHEM187280

Identification

Common Name

(2r)-2-[4-(4-cyano-2-fluorophenoxy)phenoxy]propanoic acid

Class

Small Molecule

Description

(2r)-2-[4-(4-cyano-2-fluorophenoxy)phenoxy]propanoic acid belongs to the 2-phenoxypropionic acids, a subclass of benzene and substituted derivatives within the organic compounds. It is a benzenoid with the formula C16H12FNO4 and an average molecular weight of 301.27 g/mol.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₆H₁₂FNO₄

Average Molecular Mass

301.270 g/mol

Monoisotopic Mass

301.075 g/mol

CAS Registry Number

Not Available

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

Not Available

InChI Identifier

InChI=1S/C16H12FNO4/c1-10(16(19)20)21-12-3-5-13(6-4-12)22-15-7-2-11(9-18)8-14(15)17/h2-8,10H,1H3,(H,19,20)/t10-/m1/s1

InChI Key

ROBSGBGTWRRYSK-SNVBAGLBSA-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

Not Available

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
741.0 Log mg/kg [420:1300]	Rat	LD50	oral	predicted	Not Available	Not Available

Toxicity / Toxin Class

Not Available

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Health Effects

Health Effect	Relationship	Direction	Description	Reference

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000010	Insecticides?Insecticides are synthetic chemicals designed to control or eliminate insect pests that threaten crops and other agricultural products.	Agriculture & land management	PubChem
CEDs000545	Food Preservation?Food preservation often involves the use of synthetic chemicals, such as preservatives, flavor enhancers, and color additives, to extend shelf life and enhance the sensory qualities of food products.	Food, food processing & cookware	PubChem
CEDs000556	Cigar Cigarettes?Cigar cigarettes are a source of synthetic chemical contamination due to the combustion of various tobacco blends and additives.	Household cleaning & consumer products	PubChem
CEDs000561	Perfumes Within Detergents And Soaps?Perfumes within detergents and soaps are synthetic fragrance compounds added to enhance the sensory experience of cleaning products.	Household cleaning & consumer products	PubChem
CEDs000596	Acaricides?Acaricides are synthetic chemicals specifically designed to target and control mite populations that can damage crops and plants.	Agriculture & land management	PubChem
CEDs000600	Herbicides And Algicides?Herbicides and algicides are synthetic chemicals primarily used to control unwanted plants and algae in various environments.	Agriculture & land management	PubChem
CEDs000602	Molluscicides?Molluscicides are synthetic chemicals specifically designed to control and eliminate mollusks, such as snails and slugs, which can be detrimental to crops and agricultural productivity.	Agriculture & land management	PubChem
CEDs000603	Nematocides?Nematocides are synthetic chemicals specifically designed to control nematodes, which are microscopic roundworms that can cause significant damage to crops and plants.	Agriculture & land management	PubChem
CEDs000604	Pest Attractants?Pest attractants are synthetic chemicals designed to lure specific pests for monitoring or control purposes.	Agriculture & land management	PubChem
CEDs000605	Pest Repellants?Pest repellents, often formulated from synthetic chemicals, are widely used to protect crops from insect infestations and other pests.	Agriculture & land management	PubChem
CEDs000606	Plant Growth Regulators?Plant Growth Regulators (PGRs) are synthetic chemicals designed to influence the growth and development of plants.	Agriculture & land management	PubChem
CEDs000678	Nitrogenous Fertilisers?Nitrogenous fertilizers are synthetic chemical compounds primarily used to enhance plant growth by supplying essential nitrogen, a crucial nutrient for photosynthesis and protein synthesis.	Agriculture & land management	PubChem
CEDs000679	Phosphatic Fertilisers?Phosphatic fertilizers are synthetic chemical products primarily composed of phosphorus, which is essential for plant growth.	Agriculture & land management	PubChem
CEDs000696	Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.	Industrial manufacturing & chemical processing	PubChem
CEDs000739	Inks?Inks are complex mixtures composed of pigments or dyes, solvents, resins, and additives used primarily for printing and writing applications.	Paper, pulp & fiber products	PubChem
CEDs000740	Paper?Paper production involves the processing of wood fibers and the use of various chemicals, which can lead to synthetic chemical contamination.	Paper, pulp & fiber products	PubChem
CEDs000741	Pigment Pastes?Pigment pastes are concentrated dispersions of pigments used to impart color and properties to materials.	Paper, pulp & fiber products	PubChem
CEDs000744	Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.	Wastewater, sanitation & biosolids	PubChem

Pathways

0 pathwaysPathway Source: PathBank

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	ACCase	H9BT73	Alopecurus japonicus	Predicted (SEA)	Prediction Confidence Score 0.407 Applicability Domain 0.407 Statistical Significance 6.00e-05 Supporting Reference Compounds 1 E-value 0.467095
Click to view 3D structure	Interleukin-18	Q14116	Humans	Predicted (SEA)	Prediction Confidence Score 0.36 Applicability Domain 0.36 Statistical Significance 4.30e-04 Supporting Reference Compounds 1 E-value 3.34752
Click to view 3D structure	UDP-N-acetylmuramoylalanine--D-glutamate ligase	P14900	Escherichia coli (strain K12)	Predicted (SEA)	Prediction Confidence Score 0.342 Applicability Domain 0.342 Statistical Significance 7.00e-05 Supporting Reference Compounds 1 E-value 0.544945
Click to view 3D structure	Voltage-gated inwardly rectifying potassium channel KCNH2	Q12809	Humans	Predicted (SEA)	Prediction Confidence Score 0.287 Applicability Domain 0.351 Statistical Significance 0.2233 Supporting Reference Compounds 1498 E-value 1738.06
Click to view 3D structure	Scytalone dehydratase	P56221	Magnaporthe oryzae (strain 70-15 / FGSC 8958) (Rice blast fungus)(Pyricularia oryzae)	Predicted (SEA)	Prediction Confidence Score 0.269 Applicability Domain 0.269 Low confidence Statistical Significance 7.20e-04 Supporting Reference Compounds 1 E-value 5.60514
Click to view 3D structure	Cytochrome P450 2D6	P10635	Humans	Predicted (SEA)	Prediction Confidence Score 0.268 Applicability Domain 0.284 Low confidence Statistical Significance 0.2776 Supporting Reference Compounds 1130 E-value 2161.02
Click to view 3D structure	Aldo-keto reductase family 1 member C3	P42330	Humans	Predicted (SEA)	Prediction Confidence Score 0.268 Applicability Domain 0.278 Low confidence Statistical Significance 0.019 Supporting Reference Compounds 57 E-value 147.758
Click to view 3D structure	Aldo-keto reductase family 1 member C2	P52895	Humans	Predicted (SEA)	Prediction Confidence Score 0.268 Applicability Domain 0.278 Low confidence Statistical Significance 0.0153 Supporting Reference Compounds 40 E-value 119.421
Click to view 3D structure	Sodium-dependent serotonin transporter	P31645	Humans	Predicted (SEA)	Prediction Confidence Score 0.268 Applicability Domain 0.286 Low confidence Statistical Significance 0.1145 Supporting Reference Compounds 593 E-value 891.607
Click to view 3D structure	Cytochrome P450 2C9	P11712	Humans	Predicted (SEA)	Prediction Confidence Score 0.267 Applicability Domain 0.27 Low confidence Statistical Significance 0.3325 Supporting Reference Compounds 1245 E-value 2588.33
Click to view 3D structure	Prostaglandin G/H synthase 1	P23219	Humans	Predicted (SEA)	Prediction Confidence Score 0.267 Applicability Domain 0.278 Low confidence Statistical Significance 0.029 Supporting Reference Compounds 136 E-value 225.451
Click to view 3D structure	Prostaglandin G/H synthase 2	P35354	Humans	Predicted (SEA)	Prediction Confidence Score 0.264 Applicability Domain 0.278 Low confidence Statistical Significance 0.0521 Supporting Reference Compounds 201 E-value 405.906
Click to view 3D structure	Peroxisome proliferator-activated receptor gamma	P37231	Humans	Predicted (SEA)	Prediction Confidence Score 0.262 Applicability Domain 0.274 Low confidence Statistical Significance 0.0635 Supporting Reference Compounds 192 E-value 494.576
Click to view 3D structure	STE20/SPS1-related proline-alanine-rich protein kinase	O88506	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.253 Applicability Domain 0.253 Low confidence Statistical Significance 0.0092 Supporting Reference Compounds 1 E-value 71.3877
Click to view 3D structure	D(3) dopamine receptor	P35462	Humans	Predicted (SEA)	Prediction Confidence Score 0.251 Applicability Domain 0.277 Low confidence Statistical Significance 0.2524 Supporting Reference Compounds 861 E-value 1964.76
Click to view 3D structure	Xanthine dehydrogenase/oxidase	P47989	Humans	Predicted (SEA)	Prediction Confidence Score 0.249 Applicability Domain 0.281 Low confidence Statistical Significance 0.0062 Supporting Reference Compounds 37 E-value 48.3444
Click to view 3D structure	Prostaglandin G/H synthase 1	P05979	Ovis aries	Predicted (SEA)	Prediction Confidence Score 0.249 Applicability Domain 0.278 Low confidence Statistical Significance 0.0444 Supporting Reference Compounds 106 E-value 345.728
Click to view 3D structure	Cytochrome P450 2C19	P33261	Humans	Predicted (SEA)	Prediction Confidence Score 0.249 Applicability Domain 0.269 Low confidence Statistical Significance 0.3775 Supporting Reference Compounds 825 E-value 2938.65
Click to view 3D structure	Serine protease 1	P07477	Humans	Predicted (SEA)	Prediction Confidence Score 0.249 Applicability Domain 0.298 Low confidence Statistical Significance 0.0614 Supporting Reference Compounds 112 E-value 478.072
Click to view 3D structure	Peroxisome proliferator-activated receptor alpha	Q07869	Humans	Predicted (SEA)	Prediction Confidence Score 0.248 Applicability Domain 0.269 Low confidence Statistical Significance 0.0804 Supporting Reference Compounds 127 E-value 626.063
Click to view 3D structure	Cytochrome P450 1A2	P05177	Humans	Predicted (SEA)	Prediction Confidence Score 0.247 Applicability Domain 0.269 Low confidence Statistical Significance 0.381 Supporting Reference Compounds 793 E-value 2965.98
Click to view 3D structure	Cytochrome P450 3A4	P08684	Humans	Predicted (SEA)	Prediction Confidence Score 0.246 Applicability Domain 0.26 Low confidence Statistical Significance 0.5998 Supporting Reference Compounds 1538 E-value 4669.79
Click to view 3D structure	6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3	Q16875	Humans	Predicted (SEA)	Prediction Confidence Score 0.245 Applicability Domain 0.257 Low confidence Statistical Significance 0.0025 Supporting Reference Compounds 13 E-value 19.8516
Click to view 3D structure	Cytochrome P450 2C8	P10632	Humans	Predicted (SEA)	Prediction Confidence Score 0.244 Applicability Domain 0.269 Low confidence Statistical Significance 0.1595 Supporting Reference Compounds 305 E-value 1241.77
Click to view 3D structure	Proto-oncogene tyrosine-protein kinase Src	P12931	Humans	Predicted (SEA)	Prediction Confidence Score 0.243 Applicability Domain 0.288 Low confidence Statistical Significance 0.4392 Supporting Reference Compounds 1158 E-value 3419.22