Sodium equilin 3-monosulfate (CED0166303)

Record Information
Version1.0
Creation Date2026-04-05 20:31:46 UTC
Update Date2026-04-05 20:31:46 UTC
Accession NumberCHEM108989
Identification
Common NameSodium equilin 3-monosulfate
ClassSmall Molecule
Description
Sodium equilin 3-monosulfate belongs to the sulfated steroids, a subclass of steroids and steroid derivatives within the organic compounds. This compound has the formula C18H19NaO5S and an average molecular weight of 370.39 g/mol. Biologically, it acts as an antioxidant (PMC4892323) and an agonist (PMC6992541). It has been recorded in sources including household cleaning and consumer products such as pipe accessories, food processing and cookware specifically in the preparation of vinegar, and electrical and electronic equipment including antennas, electric hearing aids, and video games. The compound is associated with various health effects. It is linked to inflammation (PMC7405951), obesity (PMC2747085, PMC2943125), overweight (PMC8494257), vascular disease (PMC2943125), and intrahepatic cholestasis of pregnancy (PMC9213752). Neurological and psychiatric associations include schizophrenia (PMC8881738), as well as increases in anxiety (PMC12562881) and depression (PMC11157951, PMC12562881). It is also associated with low birth weight (PMC11945857) and osteoporosis (PMC2879572). Regarding oncology, it is associated with cancer (PMC3447581, PMC4422115, PMC7766742), including prostate cancer (PMC8395949), lung cancer (PMC8395949), colorectal cancer (PMC8395949), breast cancer (PMC10901106, PMC2646121, PMC3033239, PMC3662172, PMC3922631, PMC4153070, PMC7766742, PMC8268473), and increases in both prostate cancer (PMC3134227, PMC8026668), ovarian cancer (PMC4602822, PMC7766742), and endometrial cancer (PMC4591525, PMC4783235, PMC8268473), as well as ovarian cancer (PMC7766742). Therapeutically, sodium equilin 3-monosulfate is used as a treatment for stroke (PMC7766742) and osteoporosis (PMC11036926, PMC7766742, PMC8268473). It has therapeutic effects on depression (PMC12562881) and anxiety (PMC12562881). In clinical observations, it is detected in the blood of individuals with hypogonadism (PMC12562881) and is elevated in the blood in cases of increased prostate cancer (PMC3134227).
Contaminant TypeNot Available
Chemical Structure
SynonymsNot Available
Chemical FormulaC18H19NaO5S
Average Molecular Mass370.390 g/mol
Monoisotopic Mass370.085 g/mol
CAS Registry Number16680-47-0
IUPAC NameNot Available
Traditional NameNot Available
SMILES[Na+].[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=CC=C(OS([O-])(=O)=O)C=C3CC=C21
InChI IdentifierInChI=1S/C18H20O5S.Na/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19;/h3-5,10,14,16H,2,6-9H2,1H3,(H,20,21,22);/q;+1/p-1/t14-,16+,18+;/m1./s1
InChI KeyQTTMOCOWZLSYSV-QWAPEVOJSA-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 Roles
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
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Toxicity Values
Toxicity ValueUnitValue RangeOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalReference
2165.0Log mg/kg[1200:3800]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
lung cancerassociated_withNot AvailablePMC8395949
inflammationassociated_withNot AvailablePMC7405951
cancerassociated_withNot AvailablePMC3447581 , PMC4422115 , PMC4422115 , PMC4422115 , PMC4422115 , PMC7766742
breast cancerassociated_withNot AvailablePMC10901106 , PMC2646121 , PMC3033239 , PMC3662172 , PMC3922631 , PMC4153070 , PMC7766742 , PMC7766742 , PMC8268473 , PMC8268473
low birth weightassociated_withNot AvailablePMC11945857
overweightassociated_withNot AvailablePMC8494257
colorectal cancerassociated_withNot AvailablePMC8395949
osteoporosisassociated_withNot AvailablePMC2879572
osteoporosisis_treatment_forNot AvailablePMC11036926 , PMC7766742 , PMC8268473
strokeis_treatment_forNot AvailablePMC7766742
endometrial cancerassociated_withincreasePMC4591525 , PMC4591525 , PMC4783235 , PMC8268473
Prostate cancerassociated_withincreasePMC3134227 , PMC3134227 , PMC3134227 , PMC8026668 , PMC8026668
Prostate cancerassociated_withNot AvailablePMC8395949
Prostate cancerelevated_in_blood_inincreasePMC3134227
schizophreniaassociated_withNot AvailablePMC8881738
anxietyassociated_withincreasePMC12562881
anxietyhas_therapeutic_effect_onNot AvailablePMC12562881
depressionassociated_withincreasePMC11157951 , PMC12562881
depressionhas_therapeutic_effect_onNot AvailablePMC12562881
obesityassociated_withNot AvailablePMC2747085 , PMC2747085 , PMC2943125
ovarian cancerassociated_withincreasePMC4602822 , PMC7766742
ovarian cancerassociated_withNot AvailablePMC7766742
vascular diseaseassociated_withNot AvailablePMC2943125
hypogonadismdetected_in_blood_inNot AvailablePMC12562881
memory losshas_therapeutic_effect_onNot AvailablePMC3074486
intrahepatic cholestasis of pregnancyassociated_withNot AvailablePMC9213752
migraineassociated_withNot AvailablePMC10586545
prostatitisassociated_withNot AvailablePMC8026668
adenocarcinomaassociated_withNot AvailablePMC8026668
testicular germ cell cancerassociated_withincreasePMC3319601
Exposure Sources
Source IDSourceSectorReference
506AntennasElectrical & Electronic EquipmentNot Available
516Electric Hearing AidsElectrical & Electronic EquipmentNot Available
539Video GamesElectrical & Electronic EquipmentNot Available
548Preparation Of VinegarFood, food processing & cookwareNot Available
562Pipe AccessoriesHousehold cleaning & consumer productsNot Available
592Marine Propulsion Or SteeringMarine, shipping & aquacultureNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Steryl-sulfatase structureClick to view 3D structureSteryl-sulfataseP08842HumansPredicted (SEA)3.19182
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)350.711
Estrogen receptor structureClick to view 3D structureEstrogen receptorP03372HumansPredicted (SEA)109.067
Click to view 3D structureSulfotransferase 1E1P19217Bos taurusPredicted (SEA)5.3716
Carbonic anhydrase 9 structureClick to view 3D structureCarbonic anhydrase 9Q16790HumansPredicted (SEA)442.184
Estrogen receptor beta structureClick to view 3D structureEstrogen receptor betaQ92731HumansPredicted (SEA)166.597
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)537.237
Click to view 3D structureSolute carrier organic anion transporter family member 1A1P46720Rattus norvegicusPredicted (SEA)10.8989
17-beta-hydroxysteroid dehydrogenase type 1 structureClick to view 3D structure17-beta-hydroxysteroid dehydrogenase type 1P14061HumansPredicted (SEA)46.476
Click to view 3D structureAndrogen receptorP15207Rattus norvegicusPredicted (SEA)64.7706
Sex hormone-binding globulin structureClick to view 3D structureSex hormone-binding globulinP04278HumansPredicted (SEA)30.3612
Aromatase structureClick to view 3D structureAromataseP11511HumansPredicted (SEA)215.954
Corticosteroid-binding globulin structureClick to view 3D structureCorticosteroid-binding globulinP08185HumansPredicted (SEA)27.0137
Sodium-dependent serotonin transporter structureClick to view 3D structureSodium-dependent serotonin transporterP31645HumansPredicted (SEA)1654.37
Carbonic anhydrase 4 structureClick to view 3D structureCarbonic anhydrase 4P22748HumansPredicted (SEA)476.515
Click to view 3D structureOrganic anion transporter 3Q9R1U7Rattus norvegicusPredicted (SEA)0.856341
5-hydroxytryptamine receptor 2B structureClick to view 3D structure5-hydroxytryptamine receptor 2BP41595HumansPredicted (SEA)2653.26
Carbonic anhydrase 6 structureClick to view 3D structureCarbonic anhydrase 6P23280HumansPredicted (SEA)504.697
Multidrug resistance-associated protein 1 structureClick to view 3D structureMultidrug resistance-associated protein 1P33527HumansPredicted (SEA)279.323
Click to view 3D structureProgesterone receptorQ690N0Bos taurusPredicted (SEA)37.0562
Click to view 3D structureGlucose-6-phosphate 1-dehydrogenaseQ9GRG7Trypanosoma bruceiPredicted (SEA)17.2825
Aldo-keto reductase family 1 member B10 structureClick to view 3D structureAldo-keto reductase family 1 member B10O60218HumansPredicted (SEA)237.44
Click to view 3D structureAcetylcholinesteraseP36196Gallus gallusPredicted (SEA)19.8516
Carbonic anhydrase 7 structureClick to view 3D structureCarbonic anhydrase 7P43166HumansPredicted (SEA)1477.5
Solute carrier organic anion transporter family member 1B1 structureClick to view 3D structureSolute carrier organic anion transporter family member 1B1Q9Y6L6HumansPredicted (SEA)346.04
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available