(17β)-3-[(Trimethylsilyl)oxy]estra-1,3,5(10)-trien-17-ol perfluorobutanoate (CED0126010)

Record Information

Version

1.0

Creation Date

2026-04-06 05:16:44 UTC

Update Date

2026-08-31 03:51:00 UTC

SynCED ID

CED0126010

Secondary Accession Numbers

CHEM117864

Identification

Common Name

(17β)-3-[(Trimethylsilyl)oxy]estra-1,3,5(10)-trien-17-ol perfluorobutanoate

Class

Small Molecule

Description

(17β)-3-[(Trimethylsilyl)oxy]estra-1,3,5(10)-trien-17-ol perfluorobutanoate belongs to the steroid esters, a subclass of steroids and steroid derivatives within the organic compounds. With an average molecular weight of 540.59 g/mol, (17β)-3-[(Trimethylsilyl)oxy]estra-1,3,5(10)-trien-17-ol perfluorobutanoate is a heavy molecule. It is identified by the chemical formula C25H31F7O3Si. This compound has been identified in or released from 13 recorded sources across several sectors. Within Electrical & Electronic Equipment, it is found in cell phones, capacitors, wires and cables, batteries, and printed circuit boards, among one other source. It is also present in textiles, leather & furnishings, specifically in synthetic textiles as well as carpets and rugs. In the food, food processing & cookware sector, it is associated with food packaging. Additionally, the compound is found in medical devices within the healthcare, pharmaceuticals & veterinary products sector. It appears as a lubricant in both the energy, oil & gas sector and the industrial manufacturing & chemical processing sector, along with one additional sector. Recorded exposure routes for this substance include inhalation, oral, and touch.

Contaminant Type

PFAS

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₅H₃₁F₇O₃Si

Average Molecular Mass

540.594 g/mol

Monoisotopic Mass

540.193 g/mol

CAS Registry Number

120623-45-2

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(O[Si](C)(C)C)=CC=C4[C@@]3([H])CC[C@]12C)OC(=O)C(F)(F)C(F)(F)C(F)(F)F

InChI Identifier

InChI=1S/C25H31F7O3Si/c1-22-12-11-17-16-8-6-15(35-36(2,3)4)13-14(16)5-7-18(17)19(22)9-10-20(22)34-21(33)23(26,27)24(28,29)25(30,31)32/h6,8,13,17-20H,5,7,9-12H2,1-4H3/t17-,18-,19+,20+,22+/m1/s1

InChI Key

SKCZEAZINGMGHC-KOVVAJLHSA-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

Not Available

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
577.0 Log mg/kg [320:1000]	Rat	LD50	oral	predicted	Not Available	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	Reference

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000007	Pesticides?Pesticides are synthetic chemicals designed to prevent, destroy, or control pests that threaten crops and agricultural productivity.	Agriculture & land management	Not Available
CEDs000120	Wires and cables?Wires and cables are integral components in the transmission of electrical power and signals.	Electrical & Electronic Equipment	Not Available
CEDs000121	Printed circuit boards?Printed circuit boards (PCBs) are essential components in the manufacturing of electronic devices, serving as the backbone for electrical connections and circuit pathways.	Electrical & Electronic Equipment	Not Available
CEDs000125	Batteries?Batteries are devices that store and release electrical energy through electrochemical reactions.	Electrical & Electronic Equipment	Not Available
CEDs000130	Semiconductors?Semiconductors are materials that possess electrical conductivity between that of conductors and insulators, making them essential for various electronic applications, including transistors, diodes, and integrated circuits.	Electrical & Electronic Equipment	Not Available
CEDs000138	Lubricants?Lubricants are synthetic or petroleum-derived substances used to reduce friction between surfaces in machinery and equipment, enhancing operational efficiency and longevity.	Energy, oil & gas	Not Available
CEDs000147	Food packaging?Food packaging often utilizes synthetic chemicals, such as plastics and coatings, to enhance durability, moisture resistance, and shelf life.	Food, food processing & cookware	Not Available
CEDs000174	Lubricants?Lubricants are synthetic or petroleum-based substances used to reduce friction and wear between moving parts in machinery and equipment.	Industrial manufacturing & chemical processing	Not Available
CEDs000234	Medical devices?Medical devices often incorporate synthetic chemicals in their manufacturing processes, which can contribute to contamination in healthcare settings.	Healthcare, pharmaceuticals & veterinary products	Not Available
CEDs000451	Carpets and Rugs?Carpets and rugs are commonly manufactured using synthetic fibers such as nylon, polyester, and polypropylene, which can be derived from petrochemical sources.	Textiles, leather & furnishings	Not Available
CEDs000454	Synthetic textiles?Synthetic textiles are materials derived from man-made fibers, such as polyester, nylon, and acrylic, which are produced through chemical processes involving petrochemicals.	Textiles, leather & furnishings	Not Available
CEDs000490		Personal care & cosmetics	Not Available
CEDs000492	Cell phones?Cell phones contain a variety of synthetic chemicals and materials, including plastics, metals, and glass, which can contribute to environmental contamination.	Electrical & Electronic Equipment	Not Available
CEDs000493	Capacitors?Capacitors are electronic components that store and release electrical energy, often using dielectric materials that can include synthetic chemicals.	Electrical & Electronic Equipment	Not Available

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	Estrogen receptor	P03372	Humans	Predicted (SEA)	Prediction Confidence Score 0.433 Applicability Domain 0.474 Statistical Significance 0.0017 Supporting Reference Compounds 201 E-value 13.2344
Click to view 3D structure	Steryl-sulfatase	P08842	Humans	Predicted (SEA)	Prediction Confidence Score 0.415 Applicability Domain 0.5 Statistical Significance 1.40e-04 Supporting Reference Compounds 14 E-value 1.08989
Click to view 3D structure	Sodium-dependent serotonin transporter	P31645	Humans	Predicted (SEA)	Prediction Confidence Score 0.412 Applicability Domain 0.474 Statistical Significance 0.0089 Supporting Reference Compounds 593 E-value 69.4415
Click to view 3D structure	Sex hormone-binding globulin	P04278	Humans	Predicted (SEA)	Prediction Confidence Score 0.412 Applicability Domain 0.474 Statistical Significance 9.30e-04 Supporting Reference Compounds 33 E-value 7.23998
Click to view 3D structure	Androgen receptor	P15207	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.411 Applicability Domain 0.474 Statistical Significance 0.0012 Supporting Reference Compounds 73 E-value 9.57545
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	Prediction Confidence Score 0.409 Applicability Domain 0.5 Statistical Significance 0.0066 Supporting Reference Compounds 472 E-value 51.4583
Click to view 3D structure	Estrogen receptor beta	Q92731	Humans	Predicted (SEA)	Prediction Confidence Score 0.404 Applicability Domain 0.435 Statistical Significance 0.0015 Supporting Reference Compounds 174 E-value 11.8331
Click to view 3D structure	Solute carrier organic anion transporter family member 1A1	P46720	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.399 Applicability Domain 0.486 Statistical Significance 1.60e-04 Supporting Reference Compounds 10 E-value 1.24559
Click to view 3D structure	Progesterone receptor	Q690N0	Bos taurus	Predicted (SEA)	Prediction Confidence Score 0.375 Applicability Domain 0.474 Statistical Significance 9.70e-04 Supporting Reference Compounds 40 E-value 7.55137
Click to view 3D structure	Estrogen sulfotransferase	Q95MF8	Sus scrofa	Predicted (SEA)	Prediction Confidence Score 0.364 Applicability Domain 0.364 Statistical Significance 1.90e-04 Supporting Reference Compounds 1 E-value 1.47914
Click to view 3D structure	Glucocorticoid receptor	P04150	Humans	Predicted (SEA)	Prediction Confidence Score 0.344 Applicability Domain 0.474 Statistical Significance 0.004 Supporting Reference Compounds 154 E-value 31.2175
Click to view 3D structure	17-beta-hydroxysteroid dehydrogenase type 1	P14061	Humans	Predicted (SEA)	Prediction Confidence Score 0.344 Applicability Domain 0.375 Statistical Significance 0.0012 Supporting Reference Compounds 42 E-value 9.49761
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	Prediction Confidence Score 0.339 Applicability Domain 0.5 Statistical Significance 0.0158 Supporting Reference Compounds 372 E-value 123.235
Click to view 3D structure	Corticosteroid-binding globulin	P08185	Humans	Predicted (SEA)	Prediction Confidence Score 0.339 Applicability Domain 0.435 Statistical Significance 0.0016 Supporting Reference Compounds 21 E-value 12.3002
Click to view 3D structure	5-hydroxytryptamine receptor 2B	P41595	Humans	Predicted (SEA)	Prediction Confidence Score 0.299 Applicability Domain 0.474 Statistical Significance 0.0545 Supporting Reference Compounds 686 E-value 424.434
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	Prediction Confidence Score 0.294 Applicability Domain 0.5 Statistical Significance 0.0442 Supporting Reference Compounds 407 E-value 344.016
Click to view 3D structure	Solute carrier family 22 member 3	O88446	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.294 Applicability Domain 0.435 Statistical Significance 6.90e-04 Supporting Reference Compounds 3 E-value 5.3716
Click to view 3D structure	Androgen receptor	P10275	Humans	Predicted (SEA)	Prediction Confidence Score 0.293 Applicability Domain 0.435 Statistical Significance 0.0097 Supporting Reference Compounds 146 E-value 75.358
Click to view 3D structure	Aldo-keto reductase family 1 member B10	O60218	Humans	Predicted (SEA)	Prediction Confidence Score 0.286 Applicability Domain 0.435 Statistical Significance 0.0062 Supporting Reference Compounds 49 E-value 48.4222
Click to view 3D structure	Mineralocorticoid receptor	P08235	Humans	Predicted (SEA)	Prediction Confidence Score 0.28 Applicability Domain 0.368 Statistical Significance 0.0057 Supporting Reference Compounds 74 E-value 44.2962
Click to view 3D structure	Polyunsaturated fatty acid lipoxygenase ALOX15	P12530	Oryctolagus cuniculus	Predicted (SEA)	Prediction Confidence Score 0.28 Applicability Domain 0.389 Statistical Significance 0.0026 Supporting Reference Compounds 47 E-value 20.0851
Click to view 3D structure	Sulfotransferase 1E1	P19217	Bos taurus	Predicted (SEA)	Prediction Confidence Score 0.274 Applicability Domain 0.274 Low confidence Statistical Significance 8.50e-04 Supporting Reference Compounds 1 E-value 6.61718
Click to view 3D structure	Aromatase	P11511	Humans	Predicted (SEA)	Prediction Confidence Score 0.273 Applicability Domain 0.375 Statistical Significance 0.0161 Supporting Reference Compounds 127 E-value 125.337
Click to view 3D structure	Multidrug resistance-associated protein 1	P33527	Humans	Predicted (SEA)	Prediction Confidence Score 0.273 Applicability Domain 0.486 Statistical Significance 0.0072 Supporting Reference Compounds 49 E-value 56.4407
Click to view 3D structure	Sodium-dependent noradrenaline transporter	P23975	Humans	Predicted (SEA)	Prediction Confidence Score 0.261 Applicability Domain 0.39 Statistical Significance 0.1095 Supporting Reference Compounds 451 E-value 852.138