1,1':3',1''-Terphenyl (CED0013430)

Record Information
Version1.0
Creation Date2016-05-19 04:52:35 UTC
Update Date2026-08-19 22:59:38 UTC
Accession NumberCHEM015502
Identification
Common Name1,1':3',1''-Terphenyl
ClassSmall Molecule
Description
1,1':3',1''-Terphenyl (C18H14) is an organic compound with an average molecular weight of 230.31 g/mol. 1,1':3',1''-Terphenyl belongs to the terphenyls, a subclass of benzene and substituted derivatives within the organic compounds. This substance is found in or released from 23 recorded sources. Within the category of electrical and electronic equipment, it is associated with antennas, amplifiers, auxiliary devices, coils, and conductors or conductive bodies characterised by the conductive materials, among eight other sources. In the realm of household cleaning and consumer products, it is linked to bleaching agents, soap detergents, perfumes within detergents and soaps, cigar cigarettes, and tobacco smoke filters. Furthermore, it is identified in food, food processing, and cookware, specifically in the preparation of malt, food preservation, fermentation processes for beer, and the processing of meats. In the building and construction sector, it is found in tents or canopies.
Contaminant TypeNot Available
Chemical Structure
SynonymsNot Available
Chemical FormulaC18H14
Average Molecular Mass230.310 g/mol
Monoisotopic Mass230.110 g/mol
CAS Registry Number92-06-8
IUPAC Name3-phenyl-1,1'-biphenyl
Traditional Name3-phenyl-1,1'-biphenyl
SMILESC1=CC=C(C=C1)C1=CC(=CC=C1)C1=CC=CC=C1
InChI IdentifierInChI=1S/C18H14/c1-3-8-15(9-4-1)17-12-7-13-18(14-17)16-10-5-2-6-11-16/h1-14H
InChI KeyYJTKZCDBKVTVBY-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as m-terphenyls. These are terphenyls with a structure containing the 1,3-diphenylbenzene skeleton.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassTerphenyls
Direct ParentM-terphenyls
Alternative Parents
Substituents
  • Meta-terphenyl
  • Biphenyl
  • Aromatic hydrocarbon
  • Unsaturated hydrocarbon
  • Hydrocarbon
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
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 Properties
PropertyValueSource
Water Solubility0.00012 g/LALOGPS
logP5.7ALOGPS
logP5.27ChemAxon
logS-6.3ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity76.33 m³·mol⁻¹ChemAxon
Polarizability27.3 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrumsplash10-001i-1290000000-c86cad6c5b818e4b82bdNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-001i-0090000000-77a04720177536246f45Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-001i-0090000000-8ba5e94b501206769ca5Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0ugi-3590000000-7cc5c42677a8c4d4ec89Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-0090000000-57c9ddd0e24903282624Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-0090000000-57c9ddd0e24903282624Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-0190000000-16aa87c9af88675e6c5bNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-001i-0090000000-9e1adec608853a708672Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-001i-0090000000-9e1adec608853a708672Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0fvi-0490000000-2b073e224107339a22adNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-0090000000-5ccc6451293a8fb68529Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-0090000000-5ccc6451293a8fb68529Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-0490000000-3ea6a77add99b5e6c0e9Not 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
2633.0Log mg/kg[1500:4700]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
10InsecticidesAgriculture & land managementNot Available
503Tents Or CanopiesBuilding & ConstructionNot Available
505AmplifiersElectrical & Electronic EquipmentNot Available
506AntennasElectrical & Electronic EquipmentNot Available
507Auxiliary DevicesElectrical & Electronic EquipmentNot Available
508CoilsElectrical & Electronic EquipmentNot Available
511Conductors Or Conductive Bodies Characterised By The Conductive MaterialsElectrical & Electronic EquipmentNot Available
512ContactsElectrical & Electronic EquipmentNot Available
514Discharge LampsElectrical & Electronic EquipmentNot Available
517Electric SwitchesElectrical & Electronic EquipmentNot Available
519ElectrodesElectrical & Electronic EquipmentNot Available
521Fixed Capacitors And Their ManufactureElectrical & Electronic EquipmentNot Available
524Hybrid CapacitorsElectrical & Electronic EquipmentNot Available
528MicrophonesElectrical & Electronic EquipmentNot Available
538Thin Magnetic FilmsElectrical & Electronic EquipmentNot Available
544Fermentation Processes For BeerFood, food processing & cookwareNot Available
545Food PreservationFood, food processing & cookwareNot Available
547Preparation Of MaltFood, food processing & cookwareNot Available
552Processing MeatsFood, food processing & cookwareNot Available
555Bleaching AgentsHousehold cleaning & consumer productsNot Available
556Cigar CigarettesHousehold cleaning & consumer productsNot Available
561Perfumes Within Detergents And SoapsHousehold cleaning & consumer productsNot Available
563Soap DetergentsHousehold cleaning & consumer productsNot Available
569Tobacco Smoke FiltersHousehold cleaning & consumer productsNot Available
581Paper Making MachinesIndustrial manufacturing & chemical processingNot Available
596AcaricidesAgriculture & land managementNot Available
600Herbicides And AlgicidesAgriculture & land managementNot Available
610Aftersun ProductsPersonal care & cosmeticsNot Available
611Anti Perspirants Or Body DeoderantsPersonal care & cosmeticsNot Available
614Essential Oils Or PerfumesPersonal care & cosmeticsNot Available
632ApparelTextiles, leather & furnishingsNot Available
638Decorating TextilesTextiles, leather & furnishingsNot Available
642FootwearTextiles, leather & furnishingsNot Available
650Purses Luggage Hand BagsTextiles, leather & furnishingsNot Available
652RopesTextiles, leather & furnishingsNot Available
657Surface Finishing Of LeatherTextiles, leather & furnishingsNot Available
659Transfer PrintingTextiles, leather & furnishingsNot Available
662Yarns Or ThreadsTextiles, leather & furnishingsNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureS-sulfocysteine synthaseQ79FV4Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)Predicted (SEA)3.97031
Cytochrome P450 2C9 structureClick to view 3D structureCytochrome P450 2C9P11712HumansPredicted (SEA)242.111
Cytochrome P450 3A4 structureClick to view 3D structureCytochrome P450 3A4P08684HumansPredicted (SEA)312.02
Cytochrome P450 1A2 structureClick to view 3D structureCytochrome P450 1A2P05177HumansPredicted (SEA)131.799
Cytochrome P450 2C19 structureClick to view 3D structureCytochrome P450 2C19P33261HumansPredicted (SEA)133.901
Click to view 3D structure17-beta-hydroxysteroid dehydrogenase type 2P37059HumansPredicted (SEA)9.03051
17-beta-hydroxysteroid dehydrogenase type 1 structureClick to view 3D structure17-beta-hydroxysteroid dehydrogenase type 1P14061HumansPredicted (SEA)8.79696
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)128.607
Cytochrome P450 2B6 structureClick to view 3D structureCytochrome P450 2B6P20813HumansPredicted (SEA)15.0249
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)140.362
Alanine--glyoxylate aminotransferase structureClick to view 3D structureAlanine--glyoxylate aminotransferaseP21549HumansPredicted (SEA)0.778492
Carbonic anhydrase 12 structureClick to view 3D structureCarbonic anhydrase 12O43570HumansPredicted (SEA)143.632
Carbonic anhydrase 9 structureClick to view 3D structureCarbonic anhydrase 9Q16790HumansPredicted (SEA)179.832
Cytochrome P450 2D6 structureClick to view 3D structureCytochrome P450 2D6P10635HumansPredicted (SEA)514.583
Click to view 3D structure2-Hydroxyacid oxidase 2Q9NYQ3HumansPredicted (SEA)2.25763
Click to view 3D structureLeucine--tRNA ligaseQ2FXH2Staphylococcus aureus (strain NCTC 8325)Predicted (SEA)14.0907
Click to view 3D structureHeat shock factor protein 1P38532Mus musculusPredicted (SEA)76.6815
Click to view 3D structureReplication protein E1P04014human papillomavirus 11Predicted (SEA)9.809
Histone deacetylase 1 structureClick to view 3D structureHistone deacetylase 1Q13547HumansPredicted (SEA)611.272
Cytochrome P450 2A6 structureClick to view 3D structureCytochrome P450 2A6P11509HumansPredicted (SEA)15.9591
Dual specificity protein kinase CLK4 structureClick to view 3D structureDual specificity protein kinase CLK4Q9HAZ1HumansPredicted (SEA)873.546
Cyclin-dependent kinase 8 structureClick to view 3D structureCyclin-dependent kinase 8P49336HumansPredicted (SEA)509.134
Inhibitor of nuclear factor kappa-B kinase subunit beta structureClick to view 3D structureInhibitor of nuclear factor kappa-B kinase subunit betaO14920HumansPredicted (SEA)499.325
Mitogen-activated protein kinase 1 structureClick to view 3D structureMitogen-activated protein kinase 1P28482HumansPredicted (SEA)947.659
Tyrosine-protein kinase receptor UFO structureClick to view 3D structureTyrosine-protein kinase receptor UFOP30530HumansPredicted (SEA)664.054
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDHMDB0244175
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID6809
ChEBI IDNot Available
PubChem Compound ID7076
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References