(R,S)-Equol (CED0023616)

Record Information
Version1.0
Creation Date2026-03-26 22:04:13 UTC
Update Date2026-05-20 20:04:47 UTC
Accession NumberCHEM056553
Identification
Common Name(R,S)-Equol
ClassSmall Molecule
Description
(R,S)-Equol is an organic compound with the formula C15H14O3 and an average molecular weight of 242.27 g/mol. (R,S)-Equol belongs to the isoflavans, a subclass of isoflavonoids within the organic compounds. The compound is found in or released from 15 recorded sources across multiple sectors. In the Electrical & Electronic Equipment sector, it is associated with capacitors, batteries, cell phones, printed circuit boards, wires and cables, and two additional sources. Within the Food, food processing & cookware sector, it is found in food packaging and the preparation of wort. It is also present in textiles, leather & furnishings, specifically in carpets, rugs, and synthetic textiles. Further recorded sources include medical devices in the healthcare, pharmaceuticals & veterinary products sector, and lubricants within both the energy, oil & gas and industrial manufacturing & chemical processing sectors. One additional sector is also recorded. Exposure to (R,S)-Equol can occur through oral, inhalation, and touch routes.
Contaminant Type
  • PFAS
  • Phytotoxin
Chemical Structure
SynonymsNot Available
Chemical FormulaC15H14O3
Average Molecular Mass242.274 g/mol
Monoisotopic Mass242.094 g/mol
CAS Registry Number94105-90-5;66036-38-2
IUPAC NameNot Available
Traditional NameNot Available
SMILESOC1=CC=C(C=C1)C1COC2=C(C1)C=CC(O)=C2
InChI IdentifierInChI=1S/C15H14O3/c16-13-4-1-10(2-5-13)12-7-11-3-6-14(17)8-15(11)18-9-12/h1-6,8,12,16-17H,7,9H2
InChI KeyADFCQWZHKCXPAJ-UHFFFAOYSA-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
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrumsplash10-00di-6439000000-bd3446db9a81b442105bNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS Spectrumsplash10-03dl-2590000000-de6943a0e29cb74d29c4Not AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0ac0-0900000000-3192dc4c13fb215c586aNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-000i-0900000000-251406d93e191ace934eNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00dl-0970000000-1381c23a65be7114f63dNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00di-0940000000-869abb7fd54f38d87829Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0aor-5910000000-fff6d3a44eaa4686d906Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-0290000000-8a5661f0cbec13fdd246Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-0290000000-bdecaab71eff8da66d92Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-06dl-4930000000-9276319b719bf0d7d4fdNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-0390000000-e16211e2bb6219c985c8Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-0890000000-bb6990c985428199e7b5Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014l-5930000000-0e4c38eb16c2b9ade7d7Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-0090000000-a810a7788942d2c00b91Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-0790000000-71a7d70c2e4a22202365Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0573-6920000000-ad41dea2e22e2e0db859Not AvailableView Spectrum
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
473.0Log mg/kg[270:840]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
7PesticidesAgriculture & land managementNot Available
120Wires and cablesElectrical & Electronic EquipmentNot Available
121Printed circuit boardsElectrical & Electronic EquipmentNot Available
125BatteriesElectrical & Electronic EquipmentNot Available
130SemiconductorsElectrical & Electronic EquipmentNot Available
138LubricantsEnergy, oil & gasNot Available
147Food packagingFood, food processing & cookwareNot Available
174LubricantsIndustrial manufacturing & chemical processingNot Available
234Medical devicesHealthcare, pharmaceuticals & veterinary productsNot Available
451Carpets and RugsTextiles, leather & furnishingsNot Available
454Synthetic textilesTextiles, leather & furnishingsNot Available
490Personal care & cosmeticsNot Available
492Cell phonesElectrical & Electronic EquipmentNot Available
493CapacitorsElectrical & Electronic EquipmentNot Available
537Television SystemsElectrical & Electronic EquipmentNot Available
550Preparation Of WortFood, food processing & cookwareNot Available
612Body Washing Or Cleaning ImplementsPersonal care & cosmeticsNot Available
616Face Mask CosmeticsPersonal care & cosmeticsNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureEstrogen receptorP06211Rattus norvegicusPredicted (SEA)0.311397
Aromatase structureClick to view 3D structureAromataseP11511HumansPredicted (SEA)39.0025
Estrogen receptor beta structureClick to view 3D structureEstrogen receptor betaQ92731HumansPredicted (SEA)77.6935
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)386.677
Carbonic anhydrase 12 structureClick to view 3D structureCarbonic anhydrase 12O43570HumansPredicted (SEA)260.483
Carbonic anhydrase 7 structureClick to view 3D structureCarbonic anhydrase 7P43166HumansPredicted (SEA)188.629
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)352.112
Carbonic anhydrase 4 structureClick to view 3D structureCarbonic anhydrase 4P22748HumansPredicted (SEA)127.828
D(3) dopamine receptor structureClick to view 3D structureD(3) dopamine receptorP35462HumansPredicted (SEA)789.547
D(2) dopamine receptor structureClick to view 3D structureD(2) dopamine receptorP14416HumansPredicted (SEA)986.583
D(4) dopamine receptor structureClick to view 3D structureD(4) dopamine receptorP21917HumansPredicted (SEA)635.328
Click to view 3D structure5-hydroxytryptamine receptor 1AP19327Rattus norvegicusPredicted (SEA)590.72
Click to view 3D structureD(2) dopamine receptorP61169RatPredicted (SEA)576.707
Cytochrome P450 1B1 structureClick to view 3D structureCytochrome P450 1B1Q16678HumansPredicted (SEA)86.6462
Transthyretin structureClick to view 3D structureTransthyretinP02766HumansPredicted (SEA)45.8532
Tyrosinase structureClick to view 3D structureTyrosinaseP14679HumansPredicted (SEA)18.2167
Kappa-type opioid receptor structureClick to view 3D structureKappa-type opioid receptorP41145HumansPredicted (SEA)936.37
Receptor-type tyrosine-protein kinase FLT3 structureClick to view 3D structureReceptor-type tyrosine-protein kinase FLT3P36888HumansPredicted (SEA)2031.01
Click to view 3D structureNucleoside diphosphate phosphatase ENTPD5O75356HumansPredicted (SEA)2.17978
Click to view 3D structureSigma non-opioid intracellular receptor 1Q9R0C9Rattus norvegicusPredicted (SEA)435.644
D(1A) dopamine receptor structureClick to view 3D structureD(1A) dopamine receptorP21728HumansPredicted (SEA)793.128
D(1B) dopamine receptor structureClick to view 3D structureD(1B) dopamine receptorP21918HumansPredicted (SEA)498.702
Prostaglandin G/H synthase 1 structureClick to view 3D structureProstaglandin G/H synthase 1P23219HumansPredicted (SEA)314.277
Click to view 3D structureAcetylcholinesteraseO42275Electrophorus electricusPredicted (SEA)604.655
Alpha-synuclein structureClick to view 3D structureAlpha-synucleinP37840HumansPredicted (SEA)30.6726
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available