1,4-Bis(alpha,alpha-bis(4-hydroxyphenyl)benzyl)benzene (CED0190997)

Record Information
Version1.0
Creation Date2026-04-03 23:39:41 UTC
Update Date2026-05-20 19:34:30 UTC
SynCED IDCED0190997
Secondary Accession Numbers
  • CHEM069362
Identification
Common Name1,4-Bis(alpha,alpha-bis(4-hydroxyphenyl)benzyl)benzene
ClassSmall Molecule
Description
1,4-Bis(alpha,alpha-bis(4-hydroxyphenyl)benzyl)benzene belongs to the diphenylmethanes, a subclass of benzene and substituted derivatives within the organic compounds. It is classified as a benzenoid with the chemical formula C44H34O4. With an average molecular weight of 626.75 g/mol, 1,4-Bis(alpha,alpha-bis(4-hydroxyphenyl)benzyl)benzene is a heavy molecule.
Contaminant Type
  • Phenolic Antioxidant
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC44H34O4
Average Molecular Mass626.752 g/mol
Monoisotopic Mass626.246 g/mol
CAS Registry Number38050-97-4
IUPAC NameNot Available
Traditional NameNot Available
SMILESOC1=CC=C(C=C1)C(C1=CC=CC=C1)(C1=CC=C(O)C=C1)C1=CC=C(C=C1)C(C1=CC=CC=C1)(C1=CC=C(O)C=C1)C1=CC=C(O)C=C1
InChI IdentifierInChI=1S/C44H34O4/c45-39-23-15-35(16-24-39)43(31-7-3-1-4-8-31,36-17-25-40(46)26-18-36)33-11-13-34(14-12-33)44(32-9-5-2-6-10-32,37-19-27-41(47)28-20-37)38-21-29-42(48)30-22-38/h1-30,45-48H
InChI KeyUVHRMZIIPPMNSR-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
SpectraNot Available
Toxicity Profile
Toxicity Values
Toxicity ValueOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalToxicity RatingReference
3856.0 Log mg/kg [2200:6900]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
CEDs000491Industrial manufacturing & chemical processingNot Available
CEDs000511Conductors Or Conductive Bodies Characterised By The Conductive Materials?Conductors, or conductive bodies, are materials that allow the flow of electrical current, typically made from metals such as copper, aluminum, or silver.Electrical & Electronic EquipmentPubChem
CEDs000517Electric Switches?Electric switches, integral components in numerous devices, can be a source of synthetic chemical contamination due to the materials and manufacturing processes involved in their production.Electrical & Electronic EquipmentPubChem
CEDs000618Lip Makeup Products?Lip makeup products, such as lipsticks, lip glosses, and lip liners, often contain a variety of synthetic chemicals, including pigments, preservatives, and emollients.Personal care & cosmeticsPubChem
CEDs000650Purses Luggage Hand Bags?Purses, luggage, and handbags are often manufactured using synthetic materials such as polyvinyl chloride (PVC), polyurethane, and various types of nylon.Textiles, leather & furnishingsPubChem
CEDs000671Airplanes And Helicopters?Airplanes and helicopters are significant sources of synthetic chemical contamination primarily through the use of aviation fuels, lubricants, and de-icing agents.Aviation & AerospacePubChem
CEDs000688Glass Coatings?Glass coatings are synthetic chemical formulations applied to glass surfaces to enhance properties such as durability, UV resistance, and aesthetic appeal.Building & ConstructionPubChem
CEDs000696Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.Industrial manufacturing & chemical processingPubChem
CEDs000734Coating Compositions?Coating compositions, which include paints, sealants, and varnishes, are formulated with a variety of synthetic chemicals such as solvents, resins, pigments, and additives.Building & ConstructionPubChem
CEDs000740Paper?Paper production involves the processing of wood fibers and the use of various chemicals, which can lead to synthetic chemical contamination.Paper, pulp & fiber productsPubChem
CEDs000744Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.Wastewater, sanitation & biosolidsPubChem
Pathways
0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureSarcoplasmic/endoplasmic reticulum calcium ATPase 2P11507Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.478
Applicability Domain
0.478
Statistical Significance
3.00e-05
Supporting Reference Compounds
1
E-value
0.233548
Estrogen receptor beta structureClick to view 3D structureEstrogen receptor betaQ92731HumansPredicted (SEA)
Prediction Confidence Score
0.44
Applicability Domain
0.652
Statistical Significance
8.90e-04
Supporting Reference Compounds
174
E-value
6.92858
Nuclear receptor ROR-gamma structureClick to view 3D structureNuclear receptor ROR-gammaP51449HumansPredicted (SEA)
Prediction Confidence Score
0.399
Applicability Domain
0.652
Statistical Significance
0.0034
Supporting Reference Compounds
102
E-value
26.2352
Carbonic anhydrase 3 structureClick to view 3D structureCarbonic anhydrase 3P07451HumansPredicted (SEA)
Prediction Confidence Score
0.397
Applicability Domain
0.526
Statistical Significance
3.60e-04
Supporting Reference Compounds
64
E-value
2.80257
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)
Prediction Confidence Score
0.394
Applicability Domain
0.526
Statistical Significance
0.0082
Supporting Reference Compounds
472
E-value
64.2256
Carbonic anhydrase 12 structureClick to view 3D structureCarbonic anhydrase 12O43570HumansPredicted (SEA)
Prediction Confidence Score
0.394
Applicability Domain
0.526
Statistical Significance
0.0062
Supporting Reference Compounds
332
E-value
48.3444
Estrogen receptor structureClick to view 3D structureEstrogen receptorP03372HumansPredicted (SEA)
Prediction Confidence Score
0.369
Applicability Domain
0.478
Statistical Significance
0.0043
Supporting Reference Compounds
201
E-value
33.6309
Carbonic anhydrase 9 structureClick to view 3D structureCarbonic anhydrase 9Q16790HumansPredicted (SEA)
Prediction Confidence Score
0.355
Applicability Domain
0.526
Statistical Significance
0.012
Supporting Reference Compounds
372
E-value
93.7305
Click to view 3D structureLignostilbene alpha, beta-dioxygenaseO87171Sphingomonas paucimobilisPredicted (SEA)
Prediction Confidence Score
0.355
Applicability Domain
0.355
Statistical Significance
9.00e-05
Supporting Reference Compounds
1
E-value
0.700643
Carbonic anhydrase 4 structureClick to view 3D structureCarbonic anhydrase 4P22748HumansPredicted (SEA)
Prediction Confidence Score
0.355
Applicability Domain
0.526
Statistical Significance
0.0056
Supporting Reference Compounds
193
E-value
43.7513
Polyunsaturated fatty acid lipoxygenase ALOX15 structureClick to view 3D structurePolyunsaturated fatty acid lipoxygenase ALOX15P12530Oryctolagus cuniculusPredicted (SEA)
Prediction Confidence Score
0.345
Applicability Domain
0.478
Statistical Significance
3.50e-04
Supporting Reference Compounds
47
E-value
2.72472
Click to view 3D structureCarbonic anhydrase 5B, mitochondrialQ9Y2D0HumansPredicted (SEA)
Prediction Confidence Score
0.317
Applicability Domain
0.36
Statistical Significance
0.009
Supporting Reference Compounds
157
E-value
69.8307
Click to view 3D structureCarbonic anhydraseQ2PCB5Dicentrarchus labraxPredicted (SEA)
Prediction Confidence Score
0.315
Applicability Domain
0.444
Statistical Significance
1.70e-04
Supporting Reference Compounds
9
E-value
1.32344
Click to view 3D structureCarbonic anhydrase 5A, mitochondrialP35218HumansPredicted (SEA)
Prediction Confidence Score
0.311
Applicability Domain
0.36
Statistical Significance
0.013
Supporting Reference Compounds
165
E-value
100.97
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)
Prediction Confidence Score
0.311
Applicability Domain
0.36
Statistical Significance
0.0306
Supporting Reference Compounds
407
E-value
237.985
Large T antigen structureClick to view 3D structureLarge T antigenP03070Simian virus 40Predicted (SEA)
Prediction Confidence Score
0.308
Applicability Domain
0.444
Statistical Significance
0.0022
Supporting Reference Compounds
78
E-value
16.8154
Carbonic anhydrase 6 structureClick to view 3D structureCarbonic anhydrase 6P23280HumansPredicted (SEA)
Prediction Confidence Score
0.307
Applicability Domain
0.36
Statistical Significance
0.0102
Supporting Reference Compounds
151
E-value
79.6398
Estrogen-related receptor gamma structureClick to view 3D structureEstrogen-related receptor gammaP62508HumansPredicted (SEA)
Prediction Confidence Score
0.306
Applicability Domain
0.478
Statistical Significance
9.20e-04
Supporting Reference Compounds
18
E-value
7.16213
Click to view 3D structureTyrosinaseO42713Agaricus bisporusPredicted (SEA)
Prediction Confidence Score
0.306
Applicability Domain
0.444
Statistical Significance
0.0015
Supporting Reference Compounds
39
E-value
11.5217
5-hydroxytryptamine receptor 6 structureClick to view 3D structure5-hydroxytryptamine receptor 6P50406HumansPredicted (SEA)
Prediction Confidence Score
0.302
Applicability Domain
0.478
Statistical Significance
0.0437
Supporting Reference Compounds
536
E-value
340.357
Carbonic anhydrase 7 structureClick to view 3D structureCarbonic anhydrase 7P43166HumansPredicted (SEA)
Prediction Confidence Score
0.301
Applicability Domain
0.36
Statistical Significance
0.0202
Supporting Reference Compounds
242
E-value
157.022
Amine oxidase [flavin-containing] B structureClick to view 3D structureAmine oxidase [flavin-containing] BP27338HumansPredicted (SEA)
Prediction Confidence Score
0.297
Applicability Domain
0.333
Statistical Significance
0.0369
Supporting Reference Compounds
315
E-value
287.419
Glycogen synthase kinase-3 beta structureClick to view 3D structureGlycogen synthase kinase-3 betaP49841HumansPredicted (SEA)
Prediction Confidence Score
0.296
Applicability Domain
0.478
Statistical Significance
0.1404
Supporting Reference Compounds
1157
E-value
1093.0
Muscarinic acetylcholine receptor M1 structureClick to view 3D structureMuscarinic acetylcholine receptor M1P11229HumansPredicted (SEA)
Prediction Confidence Score
0.294
Applicability Domain
0.366
Statistical Significance
0.0359
Supporting Reference Compounds
385
E-value
279.712
Cytochrome b-c1 complex subunit 7 structureClick to view 3D structureCytochrome b-c1 complex subunit 7P14927HumansPredicted (SEA)
Prediction Confidence Score
0.294
Applicability Domain
0.306
Statistical Significance
0.0016
Supporting Reference Compounds
2
E-value
12.4559
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available