4,8-Dioxa-3H-perfluorononanoic acid

Cat. No.: HY-W587839: Data Sheet
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4,8-Dioxa-3H-perfluorononanoic acid is an ether-substituted polyfluoroalkyl compound and also a ligand of human pregnane X receptor (hPXR), which binds to the ligand-binding domain of hPXR. 4,8-Dioxa-3H-perfluorononanoic acid targets Arg-410, Lys-210, Lys-226, Met-323 and His-327 residues. Its binding process relies on long-range electrostatic interactions, and no significant hydrogen bonds form with hPXR residues. 4,8-Dioxa-3H-perfluorononanoic acid is used as a substitute for PFOA in Germany. 4,8-Dioxa-3H-perfluorononanoic acid is detectable in environmental matrices such as river water near fluoride production plants, accumulates in organisms including grass, deer liver and locusts, and is present in plasma samples of populations in southern Germany.

For research use only. We do not sell to patients.

4,8-Dioxa-3H-perfluorononanoic acid Chemical Structure

CAS No. : 919005-14-4

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Description

In Vitro

4,8-Dioxa-3H-perfluorononanoic acid (30 ns) binds to the human pregnane X receptor (hPXR) ligand binding domain with an affinity similar to PFPA and PFHxA, indicating potential agonistic activity, with Arg-410, Lys-210, and Lys-226 as key binding contributors and acidic residues Asp-205, Asp-245, and Glu-321 destabilizing binding^[1].
4,8-Dioxa-3H-perfluorononanoic acid accumulates in grass from Gendorf, Germany, with mean concentrations between 0.06 and 0.16 ng/g^[2].

MedChemExpress (MCE) has not independently confirmed the accuracy of these methods. They are for reference only.

Molecular Weight

378.07

Formula

C₇H₂F₁₂O₄

CAS No.

919005-14-4

Appearance

Liquid (Density: 1.739±0.06 g/cm³)

Color

Colorless to light yellow

SMILES

O=C(C(F)(C(OC(F)(C(F)(C(F)(OC(F)(F)F)F)F)F)F)F)O

Shipping

Room temperature in continental US; may vary elsewhere.

Storage

Pure form	-20°C	3 years
	4°C	2 years
In solvent	-80°C	6 months
	-20°C	1 month

Purity & Documentation

Purity: ≥90.0%

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Data Sheet (268 KB) SDS (477 KB)

COA (245 KB)

Handling Instructions (2659 KB)

References

[1]. Lai TT, et al. Binding of Per- and Polyfluoroalkyl Substances to the Human Pregnane X Receptor. Environ Sci Technol. 2020;54(24):15986-15995. [Content Brief]

[2]. Brase RA, et al. Legacy and Emerging Per- and Polyfluoroalkyl Substances: Analytical Techniques, Environmental Fate, and Health Effects. Int J Mol Sci. 2021;22(3):995. Published 2021 Jan 20.

[3]. Li Y, et al. Association of emerging alternatives to per- and polyfluoroalkyl substances with polycystic ovary syndrome among Chinese women: a case-control study. Sci Rep. 2026;16(1):3777. Published 2026 Jan 16.