Afoxolaner (CED0011842)

Record Information

Version

1.0

Creation Date

2026-04-14 18:14:23 UTC

Update Date

2026-08-22 05:45:27 UTC

SynCED ID

CED0011842

Secondary Accession Numbers

CHEM131242

Identification

Common Name

Afoxolaner

Class

Small Molecule

Description

Afoxolaner belongs to the naphthalenecarboxylic acids and derivatives, a subclass of naphthalenes within the organic compounds. It is a benzenoid with the chemical formula C26H17ClF9N3O3. With an average molecular weight of 625.88 g/mol, Afoxolaner is a heavy molecule.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₆H₁₇ClF₉N₃O₃

Average Molecular Mass

625.880 g/mol

Monoisotopic Mass

625.081 g/mol

CAS Registry Number

1093861-60-9

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

FC(F)(F)CNC(=O)CNC(=O)C1=C2C=CC=CC2=C(C=C1)C1=NOC(C1)(C1=CC(=CC(Cl)=C1)C(F)(F)F)C(F)(F)F

InChI Identifier

InChI=1S/C26H17ClF9N3O3/c27-15-8-13(7-14(9-15)25(31,32)33)23(26(34,35)36)10-20(39-42-23)18-5-6-19(17-4-2-1-3-16(17)18)22(41)37-11-21(40)38-12-24(28,29)30/h1-9H,10-12H2,(H,37,41)(H,38,40)

InChI Key

OXDDDHGGRFRLEE-UHFFFAOYSA-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 GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-002b-2132914000-7c09866570f809f83845	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-9300410000-c61fb98b2a6e6da168fa	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004j-8330900000-0269c62ddd9ff99b5bae	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00di-1121119000-068263f7b2f17d6583a5	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00fs-8952536000-1c3076f35e5eedce23ca	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004m-9611200000-9e30b84e7663ecab9e14	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-0000009000-a41949506efdaf1e65d1	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00b9-0000839000-a62d9016a7c7317092ad	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00di-0100901000-64a6f6f2b50337e0301c	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00di-0000009000-c459da5052de03923bae	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00ec-9000858000-53f33cfacd9a6015a892	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00di-7769501000-a55f337f5c86d7b188dd	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

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
CEDs000518	Electrically Stimulated Smoking Devices?Electrically stimulated smoking devices, commonly known as e-cigarettes or vape pens, utilize electrical components to heat a liquid solution, often containing nicotine, flavorings, and other additives, to produce an aerosol for inhalation.	Electrical & Electronic Equipment	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
CEDs000559	Non Electric Simulated Smoking Devices?Non-electric simulated smoking devices, often designed to mimic the experience of smoking without combustion, can be sources of synthetic chemical contamination due to the materials and chemicals used in their construction and operation.	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
CEDs000607	Rodenticides(1)?Rodenticides are synthetic chemicals specifically formulated to control rodent populations, serving as a crucial tool in managing pests that can damage crops and spread diseases.	Agriculture & land management	PubChem
CEDs000608	Rodenticides?Rodenticides are chemical substances specifically designed to control rodent populations by causing death through various mechanisms, including anticoagulation or neurotoxicity.	Agriculture & land management	PubChem
CEDs000611	Anti Perspirants Or Body Deoderants?Antiperspirants and body deodorants commonly contain synthetic chemicals such as aluminum compounds, parabens, and synthetic fragrances.	Personal care & cosmetics	PubChem
CEDs000673	Unmanned Aerial Vehicles?Unmanned Aerial Vehicles (UAVs), commonly known as drones, utilize various synthetic chemicals in their manufacturing, operation, and maintenance processes.	Aviation & Aerospace	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
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	Prolyl endopeptidase FAP	Q12884	Humans	Predicted (SEA)	Prediction Confidence Score 0.27 Applicability Domain 0.283 Low confidence Statistical Significance 0.005 Supporting Reference Compounds 41 E-value 39.236
Click to view 3D structure	Dipeptidyl peptidase 4	P27487	Humans	Predicted (SEA)	Prediction Confidence Score 0.262 Applicability Domain 0.283 Low confidence Statistical Significance 0.0176 Supporting Reference Compounds 129 E-value 136.781
Click to view 3D structure	Prolyl endopeptidase	P48147	Humans	Predicted (SEA)	Prediction Confidence Score 0.262 Applicability Domain 0.283 Low confidence Statistical Significance 0.0072 Supporting Reference Compounds 37 E-value 56.2071
Click to view 3D structure	Prolyl endopeptidase FAP	P97321	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.26 Applicability Domain 0.283 Low confidence Statistical Significance 0.0025 Supporting Reference Compounds 15 E-value 19.6959
Click to view 3D structure	Dipeptidyl peptidase 9	Q86TI2	Humans	Predicted (SEA)	Prediction Confidence Score 0.259 Applicability Domain 0.283 Low confidence Statistical Significance 0.0084 Supporting Reference Compounds 55 E-value 65.7826
Click to view 3D structure	C-C chemokine receptor type 2	P41597	Humans	Predicted (SEA)	Prediction Confidence Score 0.253 Applicability Domain 0.266 Low confidence Statistical Significance 0.0286 Supporting Reference Compounds 72 E-value 222.649
Click to view 3D structure	Voltage-gated inwardly rectifying potassium channel KCNH2	Q12809	Humans	Predicted (SEA)	Prediction Confidence Score 0.25 Applicability Domain 0.266 Low confidence Statistical Significance 0.5482 Supporting Reference Compounds 1498 E-value 4267.77
Click to view 3D structure	Cytochrome P450 2C9	P11712	Humans	Predicted (SEA)	Prediction Confidence Score 0.244 Applicability Domain 0.26 Low confidence Statistical Significance 0.5791 Supporting Reference Compounds 1245 E-value 4508.02
Click to view 3D structure	Cytochrome P450 2D6	P10635	Humans	Predicted (SEA)	Prediction Confidence Score 0.242 Applicability Domain 0.255 Low confidence Statistical Significance 0.5539 Supporting Reference Compounds 1130 E-value 4312.38
Click to view 3D structure	P2X purinoceptor 7	Q99572	Humans	Predicted (SEA)	Prediction Confidence Score 0.242 Applicability Domain 0.266 Low confidence Statistical Significance 0.0209 Supporting Reference Compounds 52 E-value 162.393
Click to view 3D structure	Cytochrome P450 1A2	P05177	Humans	Predicted (SEA)	Prediction Confidence Score 0.24 Applicability Domain 0.255 Low confidence Statistical Significance 0.4627 Supporting Reference Compounds 793 E-value 3602.47
Click to view 3D structure	Eukaryotic translation initiation factor 2-alpha kinase 3	Q9Z1Z1	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.236 Applicability Domain 0.236 Low confidence Statistical Significance 0.0356 Supporting Reference Compounds 1 E-value 277.532
Click to view 3D structure	A disintegrin and metalloproteinase with thrombospondin motifs 7	Q1EHB3	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.235 Applicability Domain 0.235 Low confidence Statistical Significance 0.0019 Supporting Reference Compounds 1 E-value 14.48
Click to view 3D structure	A disintegrin and metalloproteinase with thrombospondin motifs 12	P58397	Humans	Predicted (SEA)	Prediction Confidence Score 0.235 Applicability Domain 0.235 Low confidence Statistical Significance 0.0019 Supporting Reference Compounds 1 E-value 14.48
Click to view 3D structure	A disintegrin and metalloproteinase with thrombospondin motifs 7	Q68SA9	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.235 Applicability Domain 0.235 Low confidence Statistical Significance 0.0019 Supporting Reference Compounds 1 E-value 14.48
Click to view 3D structure	Cytochrome P450 2C19	P33261	Humans	Predicted (SEA)	Prediction Confidence Score 0.235 Applicability Domain 0.255 Low confidence Statistical Significance 0.5542 Supporting Reference Compounds 825 E-value 4314.09
Click to view 3D structure	Cannabinoid receptor 2	P34972	Humans	Predicted (SEA)	Prediction Confidence Score 0.234 Applicability Domain 0.26 Low confidence Statistical Significance 0.1663 Supporting Reference Compounds 175 E-value 1294.63
Click to view 3D structure	Sodium-dependent neutral amino acid transporter B(0)AT1	Q695T7	Humans	Predicted (SEA)	Prediction Confidence Score 0.232 Applicability Domain 0.232 Low confidence Statistical Significance 0.017 Supporting Reference Compounds 1 E-value 132.11
Click to view 3D structure	Cytochrome P450 3A4	P08684	Humans	Predicted (SEA)	Prediction Confidence Score 0.232 Applicability Domain 0.26 Low confidence Statistical Significance 0.7504 Supporting Reference Compounds 1538 E-value 5841.65
Click to view 3D structure	Prostaglandin E synthase	A0SYQ0	Canis lupus familiaris	Predicted (SEA)	Prediction Confidence Score 0.232 Applicability Domain 0.236 Low confidence Statistical Significance 0.0061 Supporting Reference Compounds 2 E-value 47.1766
Click to view 3D structure	Receptor-type tyrosine-protein kinase FLT3	P36888	Humans	Predicted (SEA)	Prediction Confidence Score 0.231 Applicability Domain 0.266 Low confidence Statistical Significance 0.5921 Supporting Reference Compounds 1274 E-value 4609.22
Click to view 3D structure	D(3) dopamine receptor	P35462	Humans	Predicted (SEA)	Prediction Confidence Score 0.23 Applicability Domain 0.255 Low confidence Statistical Significance 0.443 Supporting Reference Compounds 861 E-value 3448.95
Click to view 3D structure	Prostaglandin E synthase	O14684	Humans	Predicted (SEA)	Prediction Confidence Score 0.23 Applicability Domain 0.243 Low confidence Statistical Significance 0.0569 Supporting Reference Compounds 69 E-value 442.651
Click to view 3D structure	P2X purinoceptor 1	P51575	Humans	Predicted (SEA)	Prediction Confidence Score 0.23 Applicability Domain 0.266 Low confidence Statistical Significance 0.0218 Supporting Reference Compounds 35 E-value 170.023
Click to view 3D structure	D(4) dopamine receptor	P21917	Humans	Predicted (SEA)	Prediction Confidence Score 0.23 Applicability Domain 0.255 Low confidence Statistical Significance 0.3528 Supporting Reference Compounds 524 E-value 2746.44