1,3-Dimethyl-5-phenylbarbituric acid (CED0132844)

Record Information
Version1.0
Creation Date2026-04-04 22:05:53 UTC
Update Date2026-08-18 16:37:33 UTC
SynCED IDCED0132844
Secondary Accession Numbers
  • CHEM083063
Identification
Common Name1,3-Dimethyl-5-phenylbarbituric acid
ClassSmall Molecule
Description
1,3-Dimethyl-5-phenylbarbituric acid is an organic compound with the formula C12H12N2O3 and an average molecular weight of 232.24 g/mol. 1,3-Dimethyl-5-phenylbarbituric acid belongs to the pyrimidines and pyrimidine derivatives, a subclass of diazines within the organic compounds. It is further classified as an organoheterocyclic compound. This substance has been identified as being found in or released from one recorded source: electrical and electronic equipment, specifically electric hearing aids.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC12H12N2O3
Average Molecular Mass232.239 g/mol
Monoisotopic Mass232.085 g/mol
CAS Registry NumberNot Available
IUPAC NameNot Available
Traditional NameNot Available
SMILESCN1C(=O)C(C2=CC=CC=C2)C(=O)N(C)C1=O
InChI IdentifierInChI=1/C12H12N2O3/c1-13-10(15)9(8-6-4-3-5-7-8)11(16)14(2)12(13)17/h3-7,9H,1-2H3
InChI KeyUGFMJBRXTRUGJC-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
1765.0 Log mg/kg [990:3100]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 EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
CEDs000516Electric Hearing Aids?Electric hearing aids are small electronic devices designed to amplify sound for individuals with hearing loss.Electrical & Electronic EquipmentNot Available
CEDs000619Manicure Pedicure?Manicure and pedicure procedures often involve the use of various synthetic chemicals, including solvents, nail polishes, and nail adhesives.Personal care & cosmeticsNot Available
Pathways
0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Amine oxidase [flavin-containing] B structureClick to view 3D structureAmine oxidase [flavin-containing] BP27338HumansPredicted (SEA)
Prediction Confidence Score
0.319
Applicability Domain
0.323
Statistical Significance
0.0232
Supporting Reference Compounds
315
E-value
180.766
Amine oxidase [flavin-containing] A structureClick to view 3D structureAmine oxidase [flavin-containing] AP21397HumansPredicted (SEA)
Prediction Confidence Score
0.304
Applicability Domain
0.323
Statistical Significance
0.0188
Supporting Reference Compounds
241
E-value
146.59
Glycogen synthase kinase-3 beta structureClick to view 3D structureGlycogen synthase kinase-3 betaP49841HumansPredicted (SEA)
Prediction Confidence Score
0.283
Applicability Domain
0.326
Statistical Significance
0.1872
Supporting Reference Compounds
1157
E-value
1457.26
Lysine-specific histone demethylase 1A structureClick to view 3D structureLysine-specific histone demethylase 1AO60341HumansPredicted (SEA)
Prediction Confidence Score
0.283
Applicability Domain
0.323
Statistical Significance
0.0162
Supporting Reference Compounds
85
E-value
125.882
Cytochrome P450 2C19 structureClick to view 3D structureCytochrome P450 2C19P33261HumansPredicted (SEA)
Prediction Confidence Score
0.283
Applicability Domain
0.323
Statistical Significance
0.1195
Supporting Reference Compounds
825
E-value
930.61
Click to view 3D structureSodium-dependent dopamine transporterP23977Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.276
Applicability Domain
0.302
Statistical Significance
0.0333
Supporting Reference Compounds
203
E-value
259.082
Cytochrome P450 2B6 structureClick to view 3D structureCytochrome P450 2B6P20813HumansPredicted (SEA)
Prediction Confidence Score
0.271
Applicability Domain
0.323
Statistical Significance
0.0116
Supporting Reference Compounds
150
E-value
90.3051
Glycogen synthase kinase-3 alpha structureClick to view 3D structureGlycogen synthase kinase-3 alphaP49840HumansPredicted (SEA)
Prediction Confidence Score
0.268
Applicability Domain
0.326
Statistical Significance
0.2061
Supporting Reference Compounds
754
E-value
1604.39
Replicase polyprotein 1ab structureClick to view 3D structureReplicase polyprotein 1abP0DTD1SARS-CoV-2Predicted (SEA)
Prediction Confidence Score
0.267
Applicability Domain
0.313
Statistical Significance
0.0364
Supporting Reference Compounds
215
E-value
283.138
5-hydroxytryptamine receptor 2C structureClick to view 3D structure5-hydroxytryptamine receptor 2CP28335HumansPredicted (SEA)
Prediction Confidence Score
0.265
Applicability Domain
0.323
Statistical Significance
0.1738
Supporting Reference Compounds
823
E-value
1353.18
5-hydroxytryptamine receptor 2B structureClick to view 3D structure5-hydroxytryptamine receptor 2BP41595HumansPredicted (SEA)
Prediction Confidence Score
0.265
Applicability Domain
0.323
Statistical Significance
0.1432
Supporting Reference Compounds
686
E-value
1115.19
Click to view 3D structureD(2) dopamine receptorP61169RatPredicted (SEA)
Prediction Confidence Score
0.265
Applicability Domain
0.308
Statistical Significance
0.1165
Supporting Reference Compounds
528
E-value
907.255
D(2) dopamine receptor structureClick to view 3D structureD(2) dopamine receptorP14416HumansPredicted (SEA)
Prediction Confidence Score
0.264
Applicability Domain
0.316
Statistical Significance
0.208
Supporting Reference Compounds
1103
E-value
1619.11
Click to view 3D structureNorepinephrine transporterQ9WTR4Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.264
Applicability Domain
0.302
Statistical Significance
0.0234
Supporting Reference Compounds
112
E-value
182.556
Click to view 3D structure5-hydroxytryptamine receptor 1AP19327Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.264
Applicability Domain
0.308
Statistical Significance
0.1283
Supporting Reference Compounds
541
E-value
998.572
Trace amine-associated receptor 1 structureClick to view 3D structureTrace amine-associated receptor 1Q96RJ0HumansPredicted (SEA)
Prediction Confidence Score
0.262
Applicability Domain
0.323
Statistical Significance
0.0146
Supporting Reference Compounds
63
E-value
113.66
Click to view 3D structureSodium-dependent serotonin transporterP31652Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.261
Applicability Domain
0.302
Statistical Significance
0.0739
Supporting Reference Compounds
297
E-value
575.228
5-hydroxytryptamine receptor 2A structureClick to view 3D structure5-hydroxytryptamine receptor 2AP28223HumansPredicted (SEA)
Prediction Confidence Score
0.26
Applicability Domain
0.278 Low confidence
Statistical Significance
0.2274
Supporting Reference Compounds
955
E-value
1770.6
Sodium-dependent serotonin transporter structureClick to view 3D structureSodium-dependent serotonin transporterP31645HumansPredicted (SEA)
Prediction Confidence Score
0.257
Applicability Domain
0.302
Statistical Significance
0.1568
Supporting Reference Compounds
593
E-value
1220.83
Sodium-dependent noradrenaline transporter structureClick to view 3D structureSodium-dependent noradrenaline transporterP23975HumansPredicted (SEA)
Prediction Confidence Score
0.257
Applicability Domain
0.302
Statistical Significance
0.1244
Supporting Reference Compounds
451
E-value
968.444
Sodium-dependent dopamine transporter structureClick to view 3D structureSodium-dependent dopamine transporterQ01959HumansPredicted (SEA)
Prediction Confidence Score
0.257
Applicability Domain
0.302
Statistical Significance
0.1444
Supporting Reference Compounds
506
E-value
1124.53
Liver carboxylesterase 1 structureClick to view 3D structureLiver carboxylesterase 1P23141HumansPredicted (SEA)
Prediction Confidence Score
0.256
Applicability Domain
0.324
Statistical Significance
0.0104
Supporting Reference Compounds
55
E-value
80.7296
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)
Prediction Confidence Score
0.255
Applicability Domain
0.286 Low confidence
Statistical Significance
0.1466
Supporting Reference Compounds
472
E-value
1141.27
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)
Prediction Confidence Score
0.255
Applicability Domain
0.286 Low confidence
Statistical Significance
0.1209
Supporting Reference Compounds
407
E-value
940.886
Click to view 3D structureD(3) dopamine receptorP19020Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.253
Applicability Domain
0.308
Statistical Significance
0.0798
Supporting Reference Compounds
145
E-value
621.548
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available