3-O-methoxyestrone (CED0180053)

Record Information
Version1.0
Creation Date2026-04-06 09:25:05 UTC
Update Date2026-05-21 10:13:30 UTC
SynCED IDCED0180053
Secondary Accession Numbers
  • CHEM121562
Identification
Common Name3-O-methoxyestrone
ClassSmall Molecule
Description
3-O-methoxyestrone belongs to the estrane steroids, a subclass of steroids and steroid derivatives within the organic compounds. It is classified under the superclass of lipids and lipid-like molecules. This compound is found in or released from 13 recorded sources across multiple sectors. Within the electrical and electronic equipment sector, it is associated with capacitors, cell phones, batteries, printed circuit boards, wires and cables, and one additional source. In the sector of textiles, leather and furnishings, it is found in carpets, rugs, and synthetic textiles. It is also present in food packaging within the food, food processing and cookware sector, and in medical devices within the healthcare, pharmaceuticals and veterinary products sector. Furthermore, it is identified in lubricants used in both industrial manufacturing and chemical processing as well as in the energy, oil and gas sector, along with one other sector. Recorded exposure routes for 3-O-methoxyestrone include oral, inhalation, and touch.
Contaminant Type
  • PFAS
Chemical Structure
SynonymsNot Available
Chemical FormulaNot Available
Average Molecular MassNot Available
Monoisotopic MassNot Available
CAS Registry Number5976-63-6
IUPAC NameNot Available
Traditional NameNot Available
SMILESNot Available
InChI IdentifierInChI=1S/C19H24O3/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-17(22-2)16(20)10-14(11)12/h9-10,12-13,15,20H,3-8H2,1-2H3/t12-,13+,15-,19-/m0/s1
InChI KeyYBCPNMOFBUWYTP-QPWUGHHJSA-N
Chemical Taxonomy
ClassificationNot classified
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Organoleptic EffectsNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted PropertiesNot Available
Spectra
SpectraNot Available
Toxicity Profile
Toxicity Values
Toxicity ValueOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalToxicity RatingReference
2815.0 Log mg/kg [1600:5000]RatLD50oralpredictedNot AvailableNot Available
Toxicity / Toxin ClassNot Available
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Health Effects
Health EffectRelationshipDirectionDescriptionReference
Exposure Sources
Source IDSourceSectorReference
CEDs000007Pesticides?Pesticides are synthetic chemicals designed to prevent, destroy, or control pests that threaten crops and agricultural productivity.Agriculture & land managementNot Available
CEDs000120Wires and cables?Wires and cables are integral components in the transmission of electrical power and signals.Electrical & Electronic EquipmentNot Available
CEDs000121Printed 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 EquipmentNot Available
CEDs000125Batteries?Batteries are devices that store and release electrical energy through electrochemical reactions.Electrical & Electronic EquipmentNot Available
CEDs000130Semiconductors?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 EquipmentNot Available
CEDs000138Lubricants?Lubricants are synthetic or petroleum-derived substances used to reduce friction between surfaces in machinery and equipment, enhancing operational efficiency and longevity.Energy, oil & gasNot Available
CEDs000147Food packaging?Food packaging often utilizes synthetic chemicals, such as plastics and coatings, to enhance durability, moisture resistance, and shelf life.Food, food processing & cookwareNot Available
CEDs000174Lubricants?Lubricants are synthetic or petroleum-based substances used to reduce friction and wear between moving parts in machinery and equipment.Industrial manufacturing & chemical processingNot Available
CEDs000234Medical devices?Medical devices often incorporate synthetic chemicals in their manufacturing processes, which can contribute to contamination in healthcare settings.Healthcare, pharmaceuticals & veterinary productsNot Available
CEDs000451Carpets 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 & furnishingsNot Available
CEDs000454Synthetic 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 & furnishingsNot Available
CEDs000490Personal care & cosmeticsNot Available
CEDs000492Cell phones?Cell phones contain a variety of synthetic chemicals and materials, including plastics, metals, and glass, which can contribute to environmental contamination.Electrical & Electronic EquipmentNot Available
CEDs000493Capacitors?Capacitors are electronic components that store and release electrical energy, often using dielectric materials that can include synthetic chemicals.Electrical & Electronic EquipmentNot Available
Pathways
0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
17-beta-hydroxysteroid dehydrogenase type 1 structureClick to view 3D structure17-beta-hydroxysteroid dehydrogenase type 1P14061HumansPredicted (SEA)
Prediction Confidence Score
0.574
Applicability Domain
0.686
Statistical Significance
5.00e-05
Supporting Reference Compounds
42
E-value
0.389246
Click to view 3D structureSulfotransferase 1E1P19217Bos taurusPredicted (SEA)
Prediction Confidence Score
0.569
Applicability Domain
0.569
Statistical Significance
1.00e-05
Supporting Reference Compounds
1
E-value
0.0778492
Steryl-sulfatase structureClick to view 3D structureSteryl-sulfataseP08842HumansPredicted (SEA)
Prediction Confidence Score
0.56
Applicability Domain
0.722
Statistical Significance
2.00e-05
Supporting Reference Compounds
14
E-value
0.155698
Estrogen receptor structureClick to view 3D structureEstrogen receptorP03372HumansPredicted (SEA)
Prediction Confidence Score
0.529
Applicability Domain
0.66
Statistical Significance
4.60e-04
Supporting Reference Compounds
201
E-value
3.58106
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)
Prediction Confidence Score
0.51
Applicability Domain
0.722
Statistical Significance
0.0013
Supporting Reference Compounds
472
E-value
10.2761
Sex hormone-binding globulin structureClick to view 3D structureSex hormone-binding globulinP04278HumansPredicted (SEA)
Prediction Confidence Score
0.497
Applicability Domain
0.66
Statistical Significance
3.70e-04
Supporting Reference Compounds
33
E-value
2.88042
Aromatase structureClick to view 3D structureAromataseP11511HumansPredicted (SEA)
Prediction Confidence Score
0.489
Applicability Domain
0.686
Statistical Significance
3.90e-04
Supporting Reference Compounds
127
E-value
3.03612
Estrogen receptor beta structureClick to view 3D structureEstrogen receptor betaQ92731HumansPredicted (SEA)
Prediction Confidence Score
0.485
Applicability Domain
0.66
Statistical Significance
4.20e-04
Supporting Reference Compounds
174
E-value
3.26967
Androgen receptor structureClick to view 3D structureAndrogen receptorP15207Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.475
Applicability Domain
0.66
Statistical Significance
6.40e-04
Supporting Reference Compounds
73
E-value
4.98235
Corticosteroid-binding globulin structureClick to view 3D structureCorticosteroid-binding globulinP08185HumansPredicted (SEA)
Prediction Confidence Score
0.452
Applicability Domain
0.66
Statistical Significance
4.40e-04
Supporting Reference Compounds
21
E-value
3.42537
Sodium-dependent serotonin transporter structureClick to view 3D structureSodium-dependent serotonin transporterP31645HumansPredicted (SEA)
Prediction Confidence Score
0.45
Applicability Domain
0.66
Statistical Significance
0.0051
Supporting Reference Compounds
593
E-value
39.4696
Click to view 3D structureProgesterone receptorQ690N0Bos taurusPredicted (SEA)
Prediction Confidence Score
0.42
Applicability Domain
0.66
Statistical Significance
4.80e-04
Supporting Reference Compounds
40
E-value
3.73676
Carbonic anhydrase 9 structureClick to view 3D structureCarbonic anhydrase 9Q16790HumansPredicted (SEA)
Prediction Confidence Score
0.413
Applicability Domain
0.579
Statistical Significance
0.0048
Supporting Reference Compounds
372
E-value
37.2119
Click to view 3D structureSolute carrier organic anion transporter family member 1A1P46720Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.412
Applicability Domain
0.579
Statistical Significance
1.50e-04
Supporting Reference Compounds
10
E-value
1.16774
Aldo-keto reductase family 1 member B10 structureClick to view 3D structureAldo-keto reductase family 1 member B10O60218HumansPredicted (SEA)
Prediction Confidence Score
0.392
Applicability Domain
0.66
Statistical Significance
0.001
Supporting Reference Compounds
49
E-value
8.17417
Polyunsaturated fatty acid lipoxygenase ALOX15 structureClick to view 3D structurePolyunsaturated fatty acid lipoxygenase ALOX15P12530Oryctolagus cuniculusPredicted (SEA)
Prediction Confidence Score
0.374
Applicability Domain
0.66
Statistical Significance
2.10e-04
Supporting Reference Compounds
47
E-value
1.63483
Click to view 3D structureEstrogen sulfotransferaseQ95MF8Sus scrofaPredicted (SEA)
Prediction Confidence Score
0.369
Applicability Domain
0.369
Statistical Significance
1.40e-04
Supporting Reference Compounds
1
E-value
1.08989
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)
Prediction Confidence Score
0.368
Applicability Domain
0.579
Statistical Significance
0.0108
Supporting Reference Compounds
407
E-value
84.155
Click to view 3D structureGlucose-6-phosphate 1-dehydrogenaseQ9GRG7Trypanosoma bruceiPredicted (SEA)
Prediction Confidence Score
0.361
Applicability Domain
0.373
Statistical Significance
5.60e-04
Supporting Reference Compounds
2
E-value
4.35956
5-hydroxytryptamine receptor 2B structureClick to view 3D structure5-hydroxytryptamine receptor 2BP41595HumansPredicted (SEA)
Prediction Confidence Score
0.346
Applicability Domain
0.66
Statistical Significance
0.0202
Supporting Reference Compounds
686
E-value
157.567
G-protein coupled bile acid receptor 1 structureClick to view 3D structureG-protein coupled bile acid receptor 1Q8TDU6HumansPredicted (SEA)
Prediction Confidence Score
0.341
Applicability Domain
0.373
Statistical Significance
0.004
Supporting Reference Compounds
54
E-value
30.984
Glucocorticoid receptor structureClick to view 3D structureGlucocorticoid receptorP04150HumansPredicted (SEA)
Prediction Confidence Score
0.333
Applicability Domain
0.381
Statistical Significance
0.0045
Supporting Reference Compounds
154
E-value
35.2657
D(1A) dopamine receptor structureClick to view 3D structureD(1A) dopamine receptorP21728HumansPredicted (SEA)
Prediction Confidence Score
0.328
Applicability Domain
0.377
Statistical Significance
0.0206
Supporting Reference Compounds
425
E-value
160.681
Multidrug resistance-associated protein 1 structureClick to view 3D structureMultidrug resistance-associated protein 1P33527HumansPredicted (SEA)
Prediction Confidence Score
0.324
Applicability Domain
0.579
Statistical Significance
0.0018
Supporting Reference Compounds
49
E-value
14.3243
Click to view 3D structure17-beta-hydroxysteroid dehydrogenase type 3O54939Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.324
Applicability Domain
0.418
Statistical Significance
1.20e-04
Supporting Reference Compounds
7
E-value
0.934191
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available