919005-14-4
Chemical Structure
4,8-Dioxa-3H-perfluorononanoic acid
- CAS No.: 919005-14-4
- Formula:C7H2F12O4
- Molecular Weight:378.07
IUPAC Name: 6-methyl-9,10-dioxo-9,10-dihydroanthracene-1,3,8-triyl triacetate
InChIKey: AFDRCEOKCOUICI-UHFFFAOYSA-N
SMILES: O=C(C(F)(C(OC(F)(C(F)(C(F)(OC(F)(F)F)F)F)F)F)F)O
Biological Activity: 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[1][2].
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4,8-Dioxa-3H-perfluorononanoic acid | 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. | |||||||||||||||||||||
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Similarity Score 0.73
HY-W081067Perfluoro(2-methyl-3-oxahexanoic) acid -
Similarity Score 0.71
HY-W143948Nonafluoro-3,6-dioxaheptanoic acid -
Similarity Score 0.67
HY-21194Perfluorohexanoic acid -
Similarity Score 0.67
HY-21197Perfluoroenanthic acid -
Similarity Score 0.67
HY-21197SPerfluoroenanthic acid-13C4 -
Similarity Score 0.65
HY-W0810852H,2H,3H,3H-Perfluorooctanoic acid -
Similarity Score 0.64
HY-21193Perfluoropentanoic acid -
Similarity Score 0.62
HY-W0021996:2 Fluorotelomer alcohol -
Similarity Score 0.62
HY-109540Perfluorohexane -
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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. [Content Brief]
