(S)-4'-(2-methylbutyl)[1,1'-biphenyl]-4-carbonitrile (CED0048749)

Record Information
Version1.0
Creation Date2026-04-05 01:48:17 UTC
Update Date2026-08-20 00:08:20 UTC
Accession NumberCHEM088740
Identification
Common Name(S)-4'-(2-methylbutyl)[1,1'-biphenyl]-4-carbonitrile
ClassSmall Molecule
Description
(S)-4'-(2-methylbutyl)[1,1'-biphenyl]-4-carbonitrile is an organic compound with the formula C18H19N and an average molecular weight of 249.36 g/mol. (S)-4'-(2-methylbutyl)[1,1'-biphenyl]-4-carbonitrile belongs to the biphenyls and derivatives, a subclass of benzene and substituted derivatives within the organic compounds. This substance is further classified under the superclass of benzenoids. The compound has been identified in or released from five recorded sources related to electrical and electronic equipment. These sources include amplifiers, antennas, auxiliary devices, radio transmission systems, and sparking plugs.
Contaminant TypeNot Available
Chemical Structure
SynonymsNot Available
Chemical FormulaC18H19N
Average Molecular Mass249.357 g/mol
Monoisotopic Mass249.152 g/mol
CAS Registry Number63799-11-1
IUPAC NameNot Available
Traditional NameNot Available
SMILESCC[C@H](C)CC1=CC=C(C=C1)C1=CC=C(C=C1)C#N
InChI IdentifierInChI=1/C18H19N/c1-3-14(2)12-15-4-8-17(9-5-15)18-10-6-16(13-19)7-11-18/h4-11,14H,3,12H2,1-2H3
InChI KeyDNJQGRFZQMOYGM-AWEZNQCLSA-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
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
2208.0Log mg/kg[1200:3900]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
505AmplifiersElectrical & Electronic EquipmentNot Available
506AntennasElectrical & Electronic EquipmentNot Available
507Auxiliary DevicesElectrical & Electronic EquipmentNot Available
530Radio Transmission SystemsElectrical & Electronic EquipmentNot Available
533Sparking PlugsElectrical & Electronic EquipmentNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureHistamine H3 receptorQ9QYN8Rattus norvegicusPredicted (SEA)59.1654
Histamine H3 receptor structureClick to view 3D structureHistamine H3 receptorQ9Y5N1HumansPredicted (SEA)196.024
Voltage-gated inwardly rectifying potassium channel KCNH2 structureClick to view 3D structureVoltage-gated inwardly rectifying potassium channel KCNH2Q12809HumansPredicted (SEA)1284.12
Dipeptidyl peptidase 1 structureClick to view 3D structureDipeptidyl peptidase 1P53634HumansPredicted (SEA)49.2786
Amine oxidase [flavin-containing] A structureClick to view 3D structureAmine oxidase [flavin-containing] AP21396Rattus norvegicusPredicted (SEA)55.1951
Cathepsin B structureClick to view 3D structureCathepsin BP07858HumansPredicted (SEA)248.728
Cathepsin S structureClick to view 3D structureCathepsin SP25774HumansPredicted (SEA)211.594
Procathepsin L structureClick to view 3D structureProcathepsin LP07711HumansPredicted (SEA)291.312
Click to view 3D structureSodium-dependent serotonin transporterP31652Rattus norvegicusPredicted (SEA)360.442
Cytochrome P450 3A4 structureClick to view 3D structureCytochrome P450 3A4P08684HumansPredicted (SEA)2348.94
Glutamate receptor 2 structureClick to view 3D structureGlutamate receptor 2P42262HumansPredicted (SEA)6.46149
Histamine H1 receptor structureClick to view 3D structureHistamine H1 receptorP35367HumansPredicted (SEA)960.582
Chymotrypsinogen B structureClick to view 3D structureChymotrypsinogen BP00767Bos taurusPredicted (SEA)31.996
Serine racemase structureClick to view 3D structureSerine racemaseQ9GZT4HumansPredicted (SEA)49.5121
Cathepsin G structureClick to view 3D structureCathepsin GP08311HumansPredicted (SEA)156.166
Chymotrypsin-like elastase family member 2A structureClick to view 3D structureChymotrypsin-like elastase family member 2AP08419Sus scrofaPredicted (SEA)61.423
Cathepsin K structureClick to view 3D structureCathepsin KP43235HumansPredicted (SEA)384.186
Sodium-dependent dopamine transporter structureClick to view 3D structureSodium-dependent dopamine transporterQ01959HumansPredicted (SEA)1124.77
Sodium-dependent serotonin transporter structureClick to view 3D structureSodium-dependent serotonin transporterP31645HumansPredicted (SEA)1281.32
Neprilysin structureClick to view 3D structureNeprilysinP08473HumansPredicted (SEA)256.591
Sodium-dependent noradrenaline transporter structureClick to view 3D structureSodium-dependent noradrenaline transporterP23975HumansPredicted (SEA)1035.39
Angiotensin-converting enzyme structureClick to view 3D structureAngiotensin-converting enzymeP12821HumansPredicted (SEA)348.609
Sigma non-opioid intracellular receptor 1 structureClick to view 3D structureSigma non-opioid intracellular receptor 1Q99720HumansPredicted (SEA)1634.6
Trace amine-associated receptor 1 structureClick to view 3D structureTrace amine-associated receptor 1Q96RJ0HumansPredicted (SEA)203.342
Click to view 3D structureTrace amine-associated receptor 1Q8HZ64Macaca mulattaPredicted (SEA)10.1204
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available