3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-1-ol

Synonyms: "3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-1-ol", "3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-octanol", "2-(perfluorohexyl)ethanol", "1H,1H,2H,2H-perfluorooctan-1-ol", "1H,1H,2H,2H-perfluoro-1-octanol", "1H,1H,2H,2H-perfluorooctanol", "1H,1H,2H,2H-tridecafluoro-1-n-octanol", "1,1,2,2-tetrahydroperfluoro-1-octanol".

Source: 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-1-ol is a fluorotelomer alcohol (FTOHs). FTOHs are typically used as precursor compounds in the manufacture of fluorinated polymers used in paper and carpet treatments and are considered potential sources of perfluoroalkylcarboxylate (PFCA) contaminants in the environment.

Identifiers:

IUPAC Name: 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-1-ol
CAS Number: 647-42-7
PubChem ID: 69537
InChiKey: GRJRKPMIRMSBNK-UHFFFAOYSA-N
Canonical SMILES: C(CO)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F

Structural Properties:

Molecular Formula: C₈H₅F₁₃O
Molecular Weight: 364.106

Pharmacophore Features:

Number of bond donors: 1
Number of bond acceptors: 14
Number of atoms different from hydrogen: 22

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2D structure (.sdf)
3D structure (.sdf)
3D structure (.mol2)
3D structure (.pdb)
3D structure (.pdbqt)

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Evidence Supporting This Chemical as an Endocrine Disruptor
TEDX List of Potential Endocrine Disruptors

Ishibashi H, Ishida H, Matsuoka M, Tominaga N and Arizono K. 2007. Estrogenic effects of fluorotelomer alcohols for human estrogen receptor isoforms ? and ? in vitro. Biological and Pharmaceutical Bulletin 30(7):1358-1359. DOI: 10.1248/bpb.30.1358. URL: https://www.ncbi.nlm.nih.gov/pubmed/17603182.
Ishibashi H, Yamauchi R, Matsuoka M, Kim JW, Hirano M, Yamaguchi A, Tominaga N and Arizono K. 2008. Fluorotelomer alcohols induce hepatic vitellogenin through activation of the estrogen receptor in male medaka (Oryzias latipes). Chemosphere 71(10):1853-1859. DOI: 10.1016/j.chemosphere.2008.01.065. URL: https://www.ncbi.nlm.nih.gov/pubmed/18334264.
Liu C, Du Y and Zhou B. 2007. Evaluation of estrogenic activities and mechanism of action of perfluorinated chemicals determined by vitellogenin induction in primary cultured tilapia hepatocytes. Aquatic toxicology 85(4):267-277. DOI: 10.1016/j.aquatox.2007.09.009. URL: https://www.ncbi.nlm.nih.gov/pubmed/17980923.
Maras M, Vanparys C, Muylle F, Robbens J, Berger U, Barber JL, Blust R and De Coen W. 2006. Estrogen-like properties of fluorotelomer alcohols as revealed by MCF-7 breast cancer cell proliferation. Environ Health Perspect 114(1):100-5. DOI: 10.1289/ehp.8149. URL: https://www.ncbi.nlm.nih.gov/pubmed/16393665.