(Bromomethylphenyl-4')-2 benzonitrile (CED0110787)

Record Information
Version1.0
Creation Date2016-06-03 13:27:31 UTC
Update Date2026-08-19 03:52:05 UTC
Accession NumberCHEM045570
Identification
Common Name(Bromomethylphenyl-4')-2 benzonitrile
ClassSmall Molecule
Description
(Bromomethylphenyl-4')-2 benzonitrile is an organic compound with the formula C14H10BrN and an average molecular weight of 272.14 g/mol. (Bromomethylphenyl-4')-2 benzonitrile belongs to the biphenyls and derivatives, a subclass of benzene and substituted derivatives within the organic compounds. This substance has been found in or released from 19 recorded sources across several sectors. In the category of drinking water and water supply, it is present in bottled water, desalinated water, drinking water, and tap water. It occurs in aquatic systems and sediments, including freshwater, groundwater, seawater, and surface water. Within wastewater, sanitation, and biosolids, it is detected in industrial wastewater, mine wastewater, wastewater treatment effluent, and unspecified wastewater. Additionally, the compound is associated with appliances, HVAC, and refrigerants, specifically water heaters and water coolers. It is also found in marine, shipping, and aquaculture sources, such as bilge water and ballast water, as well as in irrigation water used for agriculture and land management, and two other sectors. Recorded exposure routes for this compound include oral, inhalation, and touch.
Contaminant Type
  • PMT
Chemical Structure
SynonymsNot Available
Chemical FormulaC14H10BrN
Average Molecular Mass272.145 g/mol
Monoisotopic Mass271.000 g/mol
CAS Registry Number114772-54-2
IUPAC Name4'-(bromomethyl)-[1,1'-biphenyl]-2-carbonitrile
Traditional Name4'-(bromomethyl)-[1,1'-biphenyl]-2-carbonitrile
SMILESBrCC1=CC=C(C=C1)C1=CC=CC=C1C#N
InChI IdentifierInChI=1S/C14H10BrN/c15-9-11-5-7-12(8-6-11)14-4-2-1-3-13(14)10-16/h1-8H,9H2
InChI KeyLFFIEVAMVPCZNA-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as biphenylcarbonitriles. These are organic compounds containing an acetonitrile with one hydrogen replaced by a biphenyl group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBiphenyls and derivatives
Direct ParentBiphenylcarbonitriles
Alternative Parents
Substituents
  • Biphenylcarbonitrile
  • Benzyl halide
  • Benzyl bromide
  • Benzonitrile
  • Nitrile
  • Carbonitrile
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Organobromide
  • Organohalogen compound
  • Alkyl halide
  • Alkyl bromide
  • 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 Solubility0.0049 g/LALOGPS
logP4.73ALOGPS
logP4.25ChemAxon
logS-4.8ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area23.79 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity69.77 m³·mol⁻¹ChemAxon
Polarizability25.2 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00di-0090000000-d0f3bf4d65f99abdcc6eNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00di-0190000000-dfad99c6cdfcae123a3aNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00kf-3930000000-82c2014ec06167f7ca24Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014i-0090000000-e98256ac490a7de94f22Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014i-0090000000-a36c47c34e4deaa549b6Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014i-1190000000-b4c72fcd89f904df2e07Not 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
723.0Log mg/kg[410:1300]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
3Irrigation waterAgriculture & land managementNot Available
27Water CoolersAppliances, HVAC & refrigerantsNot Available
43Water heatersAppliances, HVAC & refrigerantsNot Available
50GroundwaterAquatic systems & sedimentsNot Available
51Surface waterAquatic systems & sedimentsNot Available
52SeawaterAquatic systems & sedimentsNot Available
53FreshwaterAquatic systems & sedimentsNot Available
70Stormwater runoffAutomotive & urban infrastructureNot Available
88Waterproofing spraysBuilding & ConstructionNot Available
115Drinking waterDrinking water & water supplyNot Available
116Tap waterDrinking water & water supplyNot Available
117Bottled waterDrinking water & water supplyNot Available
118Desalinated waterDrinking water & water supplyNot Available
181Ballast waterMarine, shipping & aquacultureNot Available
182Bilge waterMarine, shipping & aquacultureNot Available
468Industrial wastewaterWastewater, sanitation & biosolidsNot Available
470Wastewater treatment effluentWastewater, sanitation & biosolidsNot Available
475Mine wastewaterWastewater, sanitation & biosolidsNot Available
477Wastewater, unspecifiedWastewater, sanitation & biosolidsNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
5'-AMP-activated protein kinase catalytic subunit alpha-1 structureClick to view 3D structure5'-AMP-activated protein kinase catalytic subunit alpha-1P54645RatPredicted (SEA)0.778492
Click to view 3D structure3',5'-cyclic-AMP phosphodiesterase 4AO89085Cavia porcellusPredicted (SEA)3.81461
5'-AMP-activated protein kinase subunit beta-1 structureClick to view 3D structure5'-AMP-activated protein kinase subunit beta-1P80386RatPredicted (SEA)0.622794
Cytochrome P450 2D6 structureClick to view 3D structureCytochrome P450 2D6P10635HumansPredicted (SEA)4911.2
Voltage-gated inwardly rectifying potassium channel KCNH2 structureClick to view 3D structureVoltage-gated inwardly rectifying potassium channel KCNH2Q12809HumansPredicted (SEA)5783.5
Click to view 3D structureMicrosomal prostaglandin E synthase-1Q2TJZ7Sus scrofaPredicted (SEA)8.71911
Click to view 3D structureLeukotriene B4 receptor 2Q9JJL9Mus musculusPredicted (SEA)60.0996
Serine/threonine-protein kinase pim-1 structureClick to view 3D structureSerine/threonine-protein kinase pim-1P11309HumansPredicted (SEA)4520.63
Cytochrome P450 2C9 structureClick to view 3D structureCytochrome P450 2C9P11712HumansPredicted (SEA)5975.4
Sodium-dependent noradrenaline transporter structureClick to view 3D structureSodium-dependent noradrenaline transporterP23975HumansPredicted (SEA)2810.36
Free fatty acid receptor 1 structureClick to view 3D structureFree fatty acid receptor 1O14842HumansPredicted (SEA)611.272
Free fatty acid receptor 4 structureClick to view 3D structureFree fatty acid receptor 4Q5NUL3HumansPredicted (SEA)794.607
Vascular endothelial growth factor receptor 2 structureClick to view 3D structureVascular endothelial growth factor receptor 2P35968HumansPredicted (SEA)5486.89
Cytochrome P450 3A4 structureClick to view 3D structureCytochrome P450 3A4P08684HumansPredicted (SEA)6438.52
Sodium-dependent serotonin transporter structureClick to view 3D structureSodium-dependent serotonin transporterP31645HumansPredicted (SEA)3470.99
Sodium-dependent dopamine transporter structureClick to view 3D structureSodium-dependent dopamine transporterQ01959HumansPredicted (SEA)3757.63
Sphingosine 1-phosphate receptor 1 structureClick to view 3D structureSphingosine 1-phosphate receptor 1P21453HumansPredicted (SEA)1592.72
Cyclin-dependent kinase 1 structureClick to view 3D structureCyclin-dependent kinase 1P06493HumansPredicted (SEA)4782.2
Click to view 3D structureSomatostatin receptor type 2Q49LX6Canis lupus familiarisPredicted (SEA)73.9568
Cathepsin S structureClick to view 3D structureCathepsin SP25774HumansPredicted (SEA)1606.65
Cathepsin B structureClick to view 3D structureCathepsin BP07858HumansPredicted (SEA)1736.43
5-hydroxytryptamine receptor 2A structureClick to view 3D structure5-hydroxytryptamine receptor 2AP28223HumansPredicted (SEA)5419.63
Click to view 3D structureStreptokinase AP10520Streptococcus pyogenes serotype M1Predicted (SEA)3523.38
Serine racemase structureClick to view 3D structureSerine racemaseQ9GZT4HumansPredicted (SEA)226.541
Click to view 3D structurePeptidoglycan-N-acetylglucosamine deacetylase BC_1974Q81EJ6Bacillus cereus (strain ATCC 14579 / DSM 31 / JCM 2152 / NBRC 15305 /NCIMB 9373 / NRRL B-3711)Predicted (SEA)186.527
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDNot Available
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 IDNot Available
ChEBI IDNot Available
PubChem Compound ID1501912
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References