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| Targets |
6:2 Cl-PFAES does not have a classical drug target but acts as an endocrine-disrupting chemical (EDC). It targets the endocrine system, specifically interfering with estrogen signaling pathways. It is known to cause elevated serum estradiol levels in adult males. Estradiol is the primary female sex hormone, and its elevation in males disrupts the normal hormonal balance. By increasing estradiol levels, it also induces the production of vitellogenin (VTG), a protein typically produced by females in response to estrogen. The mechanism involves the activation of estrogen receptors (ERalpha and ERbeta). It may also interfere with other hormone axes, such as thyroid function.
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| ln Vitro |
In vitro studies have demonstrated that 6:2 Cl-PFAES is an active endocrine disruptor. It is used in bioassays to study estrogen receptor (ER) activation. In cell-based reporter assays (e.g., using T47D-KBluc cells engineered with an estrogen response element (ERE) luciferase reporter), 6:2 Cl-PFAES induces a dose-dependent increase in luciferase activity. This indicates that it acts as an estrogen agonist, mimicking the effect of natural estrogen (17beta-estradiol). The exact EC50 values vary depending on the assay conditions and cell line, but the compound is considered a potent ER agonist. It also exhibits cytotoxicity at higher concentrations, though the main research focus is its sub-lethal endocrine effects. It has been shown to impair embryonic development in offspring.
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| ln Vivo |
6:2 Cl-PFAES has significant in vivo reproductive toxicity. In adult male animal models (e.g., zebrafish or rodents), exposure to the compound leads to a significant increase in serum estradiol (E2) levels and elevated production of vitellogenin (VTG), a biomarker of estrogen exposure. Furthermore, exposure to 6:2 Cl-PFAES impairs embryonic development in offspring, leading to reduced survival, hatching rates, and morphological abnormalities. These effects are consistent with the compound's mechanism as an environmental estrogen. The in vivo activity is the basis for its classification as a hazardous substance. It causes elevated estradiol and vitellogenin levels in adult males and impairs embryonic development. It is reproductively toxic.
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| Enzyme Assay |
Non-cellular assays for 6:2 Cl-PFAES are typically analytical chemistry protocols for environmental detection. A standard protocol uses Liquid Chromatography-Tandem Mass Spectrometry (LC-MS/MS). Water, soil, or biological samples are extracted using solid-phase extraction (SPE). The extract is injected into an LC system equipped with a C18 column. The mobile phase consists of a gradient of water and methanol, often with ammonium acetate as an additive. Detection is performed in negative electrospray ionization (ESI-) mode, monitoring specific multiple reaction monitoring (MRM) transitions (e.g., m/z 532.9 -> 168.9 for the parent ion). This method is used to quantify parts per trillion (ppt) levels of the compound in environmental samples. The standard is essential for method validation and quantification.
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| Cell Assay |
Cellular assays for 6:2 Cl-PFAES utilize reporter cell lines to measure estrogenic activity. A standard protocol uses the T47D-KBluc human breast cancer cell line, which contains an estrogen-responsive luciferase reporter gene. Cells are seeded in 96-well white plates in estrogen-free medium (phenol red-free with charcoal-stripped FBS). They are then treated with serial dilutions of 6:2 Cl-PFAES (e.g., 0.1 nM to 10 uM) for 24 hours. At the end of the treatment, a luciferase substrate is added, and the luminescence is measured using a luminometer. The fold change in luminescence compared to the vehicle control is calculated. The EC50 is derived from the concentration-response curve. A positive control (e.g., 1 nM 17beta-estradiol) is included to confirm assay performance. This assay directly measures the activation of the estrogen receptor signaling pathway by the compound.
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| Animal Protocol |
In vivo studies to assess the endocrine-disrupting effects of 6:2 Cl-PFAES are often conducted in zebrafish (Danio rerio). A standard protocol uses adult zebrafish (3-4 months old). The fish are housed in a flow-through system. 6:2 Cl-PFAES is dissolved in water (or DMSO as a carrier) and added to the tank water at nominal concentrations of 0.1, 1, 10, and 100 ug/L for an exposure period of 21-28 days. At the end of exposure, male fish are euthanized, and blood plasma is collected. Plasma levels of estradiol (E2) and vitellogenin (VTG) are measured by ELISA. For developmental toxicity, fertilized zebrafish embryos are exposed to the same concentrations until 96-120 hours post-fertilization (hpf). Endpoints include hatching rate, survival rate, heart rate, and morphological abnormalities (e.g., edema, spinal curvature). A significant increase in E2/VTG and an increase in malformations confirm the reproductively toxic and developmental effects of the compound.
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| ADME/Pharmacokinetics |
6:2 Cl-PFAES has a molecular weight of 570.67 g/mol and a molecular formula of C8ClF16KO4S. It is a solid powder with a high lipophilicity (LogP = 5.78). It has low water solubility but is soluble in organic solvents like DMSO, methanol, and acetonitrile. The compound is extremely persistent in the environment and in biological systems due to the strong carbon-fluorine bonds. Its metabolism is slow. In biological tissues, it bioaccumulates, with a long elimination half-life (estimated to be months to years in humans). In research settings, stock solutions are prepared in DMSO and stored at -20degC or -80degC. The compound is stable under these conditions for long periods (years). Its distribution in the body is to the liver, kidneys, and reproductive organs, which correlates with its toxic effects. It is also known as 9-Chlorohexadecafluoro-3-oxanonane-1-sulfonate (potassium salt).
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| Toxicity/Toxicokinetics |
6:2 Cl-PFAES is classified as a hazardous substance due to its reproductive toxicity and endocrine-disrupting properties. Exposure is known to cause elevated serum estradiol and vitellogenin levels in adult males and impairs embryonic development in offspring. It is potentially carcinogenic (as are many PFAS compounds). It is also toxic to aquatic life. The compound is not a drug and has no medical use. It is strictly a reference standard for environmental monitoring and forensic analysis. Handling requires extreme care: it should be used in a well-ventilated fume hood with full PPE (lab coat, nitrile gloves, safety goggles). Inhalation and skin contact should be avoided. Contaminated laboratory waste must be disposed of as hazardous material. Some PFAS compounds are regulated under the Stockholm Convention on Persistent Organic Pollutants. It is for research use only, not for human or veterinary use. It is not a clinical therapeutic. The product is supplied by chemical companies for analytical purposes.
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| References | |
| Additional Infomation |
6:2 Cl-PFAES is a critical reference standard in environmental and analytical chemistry. It belongs to a group of emerging PFAS contaminants, often referred to as "PFOS alternatives" due to their use as replacements for legacy PFOS (perfluorooctane sulfonate) in industrial applications like metal plating and firefighting foams. Unfortunately, research shows that these replacements also have significant toxicological profiles, including reproductive and developmental toxicity. The compound is used to monitor human and wildlife exposure to these novel PFAS compounds via LC-MS/MS methods. It is a tool for regulatory bodies (e.g., EPA) to assess the risks associated with environmental pollution. It is not a drug and has no therapeutic applications. It serves as a reference standard to ensure that scientists can accurately detect and quantify this pollutant in water, soil, and biological samples, thereby supporting efforts to study its environmental fate and health impacts. It is known to cause elevated serum estradiol and vitellogenin levels in adult males and impair embryonic development in offspring.
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| Molecular Formula |
C8CLF16KO4S
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| Molecular Weight |
570.67
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| Exact Mass |
569.859
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| CAS # |
73606-19-6
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| PubChem CID |
25210512
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| Appearance |
Colorless to off-white solid powder
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| LogP |
5.78
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| Hydrogen Bond Donor Count |
0
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| Hydrogen Bond Acceptor Count |
20
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| Rotatable Bond Count |
9
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| Heavy Atom Count |
31
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| Complexity |
762
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| Defined Atom Stereocenter Count |
0
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| SMILES |
C(C(C(C(F)(F)Cl)(F)F)(F)F)(C(C(OC(C(F)(F)S(=O)(=O)[O-])(F)F)(F)F)(F)F)(F)F.[K+]
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| InChi Key |
OWQCHLFKOGVODW-UHFFFAOYSA-M
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| InChi Code |
InChI=1S/C8HClF16O4S.K/c9-5(18,19)3(14,15)1(10,11)2(12,13)4(16,17)6(20,21)29-7(22,23)8(24,25)30(26,27)28;/h(H,26,27,28);/q;+1/p-1
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| Chemical Name |
potassium 2-(6-chloro-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexoxy)-1,1,2,2-tetrafluoroethanesulfonate
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| HS Tariff Code |
2934.99.9001
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| Storage |
Powder -20°C 3 years 4°C 2 years In solvent -80°C 6 months -20°C 1 month |
| Shipping Condition |
Room temperature (This product is stable at ambient temperature for a few days during ordinary shipping and time spent in Customs)
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| Solubility (In Vitro) |
May dissolve in DMSO (in most cases), if not, try other solvents such as H2O, Ethanol, or DMF with a minute amount of products to avoid loss of samples
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| Solubility (In Vivo) |
Note: Listed below are some common formulations that may be used to formulate products with low water solubility (e.g. < 1 mg/mL), you may test these formulations using a minute amount of products to avoid loss of samples.
Injection Formulations
Injection Formulation 1: DMSO : Tween 80： Saline = 10 : 5 : 85 (i.e. 100 μL DMSO stock solution → 50 μL Tween 80 → 850 μL Saline)(e.g. IP/IV/IM/SC) *Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH ₂ O to obtain a clear solution. Injection Formulation 2: DMSO : PEG300 ：Tween 80 : Saline = 10 : 40 : 5 : 45 (i.e. 100 μL DMSO → 400 μLPEG300 → 50 μL Tween 80 → 450 μL Saline) Injection Formulation 3: DMSO : Corn oil = 10 : 90 (i.e. 100 μL DMSO → 900 μL Corn oil) Example: Take the Injection Formulation 3 (DMSO : Corn oil = 10 : 90) as an example, if 1 mL of 2.5 mg/mL working solution is to be prepared, you can take 100 μL 25 mg/mL DMSO stock solution and add to 900 μL corn oil, mix well to obtain a clear or suspension solution (2.5 mg/mL, ready for use in animals). View More
Injection Formulation 4: DMSO : 20% SBE-β-CD in saline = 10 : 90 [i.e. 100 μL DMSO → 900 μL (20% SBE-β-CD in saline)] Oral Formulations
Oral Formulation 1: Suspend in 0.5% CMC Na (carboxymethylcellulose sodium) Oral Formulation 2: Suspend in 0.5% Carboxymethyl cellulose Example: Take the Oral Formulation 1 (Suspend in 0.5% CMC Na) as an example, if 100 mL of 2.5 mg/mL working solution is to be prepared, you can first prepare 0.5% CMC Na solution by measuring 0.5 g CMC Na and dissolve it in 100 mL ddH2O to obtain a clear solution; then add 250 mg of the product to 100 mL 0.5% CMC Na solution, to make the suspension solution (2.5 mg/mL, ready for use in animals). View More
Oral Formulation 3: Dissolved in PEG400 (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 1.7523 mL | 8.7616 mL | 17.5233 mL | |
| 5 mM | 0.3505 mL | 1.7523 mL | 3.5047 mL | |
| 10 mM | 0.1752 mL | 0.8762 mL | 1.7523 mL |
*Note: Please select an appropriate solvent for the preparation of stock solution based on your experiment needs. For most products, DMSO can be used for preparing stock solutions (e.g. 5 mM, 10 mM, or 20 mM concentration); some products with high aqueous solubility may be dissolved in water directly. Solubility information is available at the above Solubility Data section. Once the stock solution is prepared, aliquot it to routine usage volumes and store at -20°C or -80°C. Avoid repeated freeze and thaw cycles.
Calculation results
Working concentration： mg/mL；
Method for preparing DMSO stock solution： mg drug pre-dissolved in μL DMSO (stock solution concentration mg/mL). Please contact us first if the concentration exceeds the DMSO solubility of the batch of drug.
Method for preparing in vivo formulation:：Take μL DMSO stock solution, next add μL PEG300, mix and clarify, next addμL Tween 80, mix and clarify, next add μL ddH2O，mix and clarify.
(1) Please be sure that the solution is clear before the addition of next solvent. Dissolution methods like vortex, ultrasound or warming and heat may be used to aid dissolving.
(2) Be sure to add the solvent(s) in order.
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