1,1'-Biphenyl, 4,4'-bis(chloromethyl)- (CED0178802)

Record Information
Version1.0
Creation Date2016-05-19 05:02:55 UTC
Update Date2026-08-19 04:35:34 UTC
SynCED IDCED0178802
Secondary Accession Numbers
  • CHEM015762
Identification
Common Name1,1'-Biphenyl, 4,4'-bis(chloromethyl)-
ClassSmall Molecule
Description
1,1'-Biphenyl, 4,4'-bis(chloromethyl)- is an organic compound with the chemical formula C14H12Cl2 and an average molecular weight of 251.15 g/mol. 1,1'-Biphenyl, 4,4'-bis(chloromethyl)- belongs to the biphenyls and derivatives, a subclass of benzene and substituted derivatives within the organic compounds. It is further classified under the superclass of benzenoids. The compound is associated with 13 recorded sources of release or presence. These sources include various types of electrical and electronic equipment, specifically communication cables or conductors, electric switches, discharge lamps, gas filled discharge tubes with solid cathode, adjustable resistors, and five additional items. Furthermore, it is found in household items such as key rings and within household cleaning and consumer products, including cigar cigarettes and other smoking requisites.
Contaminant TypeNot Available
Chemical Structure
SynonymsNot Available
Chemical FormulaC14H12Cl2
Average Molecular Mass251.150 g/mol
Monoisotopic Mass250.032 g/mol
CAS Registry Number1667-10-3
IUPAC Name4,4'-bis(chloromethyl)-1,1'-biphenyl
Traditional Name4,4'-bis(chloromethyl)-1,1'-biphenyl
SMILESClCC1=CC=C(C=C1)C1=CC=C(CCl)C=C1
InChI IdentifierInChI=1S/C14H12Cl2/c15-9-11-1-5-13(6-2-11)14-7-3-12(10-16)4-8-14/h1-8H,9-10H2
InChI KeyINZDTEICWPZYJM-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBiphenyls and derivatives
Direct ParentBiphenyls and derivatives
Alternative Parents
Substituents
  • Biphenyl
  • Benzyl halide
  • Benzyl chloride
  • Hydrocarbon derivative
  • Organochloride
  • Organohalogen compound
  • Alkyl halide
  • Alkyl chloride
  • 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
logP4.76ALOGPS
logP4.79ChemAxon
logS-6.3ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity70.93 m³·mol⁻¹ChemAxon
Polarizability26.77 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 Spectrumsplash10-0udi-0090000000-67d1d9a1fa1982959d97Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0udi-0090000000-070ef9d708618f3df2c9Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014i-1690000000-07919e8c375ff0222d39Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0002-0090000000-0146bf3765f37cd4783dNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-01ot-0090000000-264494921d2f049b72daNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03dj-0190000000-7ef3ac46c7e98b457fbfNot AvailableView Spectrum
Toxicity Profile
Toxicity Values
Toxicity ValueOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalToxicity RatingReference
2338.0 Log mg/kg [1300:4200]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
CEDs000233Brushes?Brushes used in personal care and cosmetics can be a source of synthetic chemical contamination due to the materials and coatings used in their manufacturing.Personal care & cosmeticsPubChem
CEDs000504Adjustable Resistors?Adjustable resistors, commonly used in various electronic devices, can contribute to synthetic chemical contamination through the materials and substances used in their manufacturing and disposal.Electrical & Electronic EquipmentPubChem
CEDs000510Communication Cables Or Conductors?Communication cables or conductors are essential components in the transmission of data and signals in various applications, including telecommunications and networking.Electrical & Electronic EquipmentPubChem
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
CEDs000514Discharge Lamps?Discharge lamps, including fluorescent and high-intensity discharge (HID) lamps, are commonly used for lighting applications due to their energy efficiency and brightness.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
CEDs000518Electrically Stimulated Smoking Devices?Electrically stimulated smoking devices, commonly known as e-cigarettes or vape pens, utilize electrical components to heat a liquid solution, often containing nicotine, flavorings, and other additives, to produce an aerosol for inhalation.Electrical & Electronic EquipmentPubChem
CEDs000519Electrodes?Electrodes, used in various electrical and electronic applications, can be a source of synthetic chemical contamination due to the materials from which they are constructed and the processes involved in their manufacturing.Electrical & Electronic EquipmentPubChem
CEDs000521Fixed Capacitors And Their Manufacture?Fixed capacitors are passive electronic components used to store and release electrical energy, playing a critical role in various circuits.Electrical & Electronic EquipmentPubChem
CEDs000523Gas Filled Discharge Tubes With Solid Cathode?Gas Filled Discharge Tubes with Solid Cathodes are electrical components that facilitate the flow of current by ionizing gas within a sealed tube.Electrical & Electronic EquipmentPubChem
CEDs000524Hybrid Capacitors?Hybrid capacitors are energy storage devices that combine the properties of electrolytic and supercapacitors, utilizing a combination of electrochemical principles to achieve higher energy density and power density.Electrical & Electronic EquipmentPubChem
CEDs000527Magnets?Magnets, commonly used in various electrical and electronic applications, can be a source of synthetic chemical contamination due to the materials used in their production.Electrical & Electronic EquipmentPubChem
CEDs000529Power Cables?Power cables are used to transmit electrical energy and are typically composed of conductive materials, insulation, and protective coatings.Electrical & Electronic EquipmentPubChem
CEDs000531Relays?Relays are electromechanical switches used to control circuits and manage electrical loads.Electrical & Electronic EquipmentPubChem
CEDs000533Sparking Plugs?Spark plugs are critical components in internal combustion engines, facilitating the ignition of fuel-air mixtures by generating a spark.Electrical & Electronic EquipmentPubChem
CEDs000540X Ray Tubes?X-ray tubes are devices used to produce X-rays for various applications, including medical imaging and industrial inspections.Electrical & Electronic EquipmentPubChem
CEDs000556Cigar Cigarettes?Cigar cigarettes are a source of synthetic chemical contamination due to the combustion of various tobacco blends and additives.Household cleaning & consumer productsPubChem
CEDs000560Other Smoking Requisites?Other smoking requisites, including items such as lighters, matches, and rolling papers, can introduce synthetic chemical contamination through various components and additives.Household cleaning & consumer productsPubChem
CEDs000573Key Rings?Key rings are commonly made from various synthetic materials, including plastics and metals, which can be sources of chemical contamination.Household itemsPubChem
CEDs000579Manufacture Of Iron Or Steel?The manufacture of iron or steel involves various processes, including smelting, refining, and alloying, which can result in the release of synthetic chemicals and contaminants.Industrial manufacturing & chemical processingPubChem
CEDs000592Marine Propulsion Or Steering?Marine propulsion and steering systems often rely on various synthetic chemicals, including lubricants, fuels, and hydraulic fluids.Marine, shipping & aquaculturePubChem
CEDs000606Plant Growth Regulators?Plant Growth Regulators (PGRs) are synthetic chemicals designed to influence the growth and development of plants.Agriculture & land managementPubChem
CEDs000611Anti Perspirants Or Body Deoderants?Antiperspirants and body deodorants commonly contain synthetic chemicals such as aluminum compounds, parabens, and synthetic fragrances.Personal care & cosmeticsPubChem
CEDs000614Essential Oils Or Perfumes?Essential oils and perfumes are complex mixtures of volatile compounds derived from natural or synthetic sources, commonly used for their aromatic properties.Personal care & cosmeticsPubChem
CEDs000642Footwear?Footwear production often involves the use of various synthetic chemicals, such as adhesives, dyes, and treatments, which can contribute to environmental contamination.Textiles, leather & furnishingsPubChem
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
CEDs000651Purses Money Bags Wallets?Purses, money bags, and wallets are often manufactured using synthetic materials, including plastics, polyurethanes, and various treated fabrics.Textiles, leather & furnishingsPubChem
CEDs000652Ropes?Ropes manufactured from synthetic fibers, such as polypropylene, nylon, and polyester, are widely used in various applications, including marine, construction, and outdoor activities.Textiles, leather & furnishingsPubChem
CEDs000662Yarns Or Threads?Yarns or threads used in textiles can be a source of synthetic chemical contamination due to the production processes and treatments they undergo.Textiles, leather & furnishingsPubChem
CEDs000664Fire Fighting Gels?Fire fighting gels are synthetic chemical formulations designed to enhance fire suppression effectiveness by creating a protective barrier against heat and flames.Fire suppression systems & agentsPubChem
CEDs000666Flame Traps?Flame traps are devices designed to prevent the propagation of flames and explosions by allowing gases to escape while blocking flames.Fire suppression systems & agentsPubChem
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
CEDs000684Cements?Cements are a composite material primarily used as a binding agent in construction applications, formed by the calcination of limestone and clay minerals at high temperatures.Building & ConstructionPubChem
CEDs000685Ceramics?Ceramics can be a source of synthetic chemical contamination through various additives and processing agents used in their production.Building & ConstructionPubChem
CEDs000686Clay Wares?Clay wares are ceramic products made from natural clay, often utilized in various construction applications such as tiles, bricks, and sanitary ware.Building & ConstructionPubChem
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
CEDs000692Silica Free Oxide Glass?Silica Free Oxide Glass is a type of glass that is produced using alternative materials to traditional silica-based formulations.Building & ConstructionPubChem
CEDs000693Silica Glass?Silica glass, primarily composed of silicon dioxide (SiO2), is widely used in various applications, including windows, glass facades, and insulation materials.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
CEDs000698Jewellery?Jewellery production often involves the use of various synthetic chemicals during the extraction and processing of metals.Mining & metal processingPubChem
CEDs000699Mining Or Quarrying?Mining and quarrying operations can lead to synthetic chemical contamination through the release of various pollutants associated with the extraction and processing of minerals.Mining & metal processingPubChem
CEDs000714Embossing Machines?Embossing machines are industrial devices used to create raised patterns or designs on materials, including paper and fiber products.Paper, pulp & fiber productsPubChem
CEDs000726Pens?Pens, commonly utilized for writing and marking, can be a source of synthetic chemical contamination primarily due to the materials used in their manufacturing.Paper, pulp & fiber productsPubChem
CEDs000727Printing Machines Or Presses?Printing machines or presses commonly utilize synthetic chemicals such as inks, solvents, and cleaning agents.Paper, pulp & fiber productsPubChem
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
CEDs000735Explosives?Explosives are chemical compounds or mixtures designed to undergo rapid decomposition, releasing energy in the form of gas and heat.Defense & military infrastructurePubChem
CEDs000737Chemical Igniters?Chemical igniters are substances or devices designed to initiate combustion in various applications, often found in products like lighters, candles, and certain household cleaning agents.Household itemsPubChem
CEDs000739Inks?Inks are complex mixtures composed of pigments or dyes, solvents, resins, and additives used primarily for printing and writing applications.Paper, pulp & fiber productsPubChem
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
Histamine H3 receptor structureClick to view 3D structureHistamine H3 receptorQ9Y5N1HumansPredicted (SEA)
Prediction Confidence Score
0.288
Applicability Domain
0.4
Statistical Significance
0.0423
Supporting Reference Compounds
294
E-value
329.458
Click to view 3D structureHistamine H3 receptorQ9QYN8Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.283
Applicability Domain
0.4
Statistical Significance
0.0132
Supporting Reference Compounds
80
E-value
102.839
Serine racemase structureClick to view 3D structureSerine racemaseQ9GZT4HumansPredicted (SEA)
Prediction Confidence Score
0.257
Applicability Domain
0.257 Low confidence
Statistical Significance
0.0072
Supporting Reference Compounds
1
E-value
56.285
72 kDa type IV collagenase structureClick to view 3D structure72 kDa type IV collagenaseP08253HumansPredicted (SEA)
Prediction Confidence Score
0.235
Applicability Domain
0.265 Low confidence
Statistical Significance
0.2457
Supporting Reference Compounds
400
E-value
1912.76
Carbonic anhydrase structureClick to view 3D structureCarbonic anhydraseQ5AJ71Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)Predicted (SEA)
Prediction Confidence Score
0.225
Applicability Domain
0.24 Low confidence
Statistical Significance
0.0533
Supporting Reference Compounds
68
E-value
414.703
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)
Prediction Confidence Score
0.225
Applicability Domain
0.24 Low confidence
Statistical Significance
0.3317
Supporting Reference Compounds
472
E-value
2582.41
Collagenase 3 structureClick to view 3D structureCollagenase 3P45452HumansPredicted (SEA)
Prediction Confidence Score
0.224
Applicability Domain
0.265 Low confidence
Statistical Significance
0.2749
Supporting Reference Compounds
269
E-value
2140.15
Cytochrome P450 11B1, mitochondrial structureClick to view 3D structureCytochrome P450 11B1, mitochondrialP15538HumansPredicted (SEA)
Prediction Confidence Score
0.222
Applicability Domain
0.281 Low confidence
Statistical Significance
0.0462
Supporting Reference Compounds
66
E-value
360.053
Cytochrome P450 11B2, mitochondrial structureClick to view 3D structureCytochrome P450 11B2, mitochondrialP19099HumansPredicted (SEA)
Prediction Confidence Score
0.222
Applicability Domain
0.281 Low confidence
Statistical Significance
0.0441
Supporting Reference Compounds
62
E-value
343.004
Click to view 3D structureAcetylcholinesteraseP37136Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.222
Applicability Domain
0.4
Statistical Significance
0.1099
Supporting Reference Compounds
95
E-value
855.874
Trace amine-associated receptor 1 structureClick to view 3D structureTrace amine-associated receptor 1Q96RJ0HumansPredicted (SEA)
Prediction Confidence Score
0.221
Applicability Domain
0.231 Low confidence
Statistical Significance
0.089
Supporting Reference Compounds
63
E-value
692.625
Matrix metalloproteinase-9 structureClick to view 3D structureMatrix metalloproteinase-9P14780HumansPredicted (SEA)
Prediction Confidence Score
0.221
Applicability Domain
0.263 Low confidence
Statistical Significance
0.3114
Supporting Reference Compounds
292
E-value
2423.91
Replicase polyprotein 1ab structureClick to view 3D structureReplicase polyprotein 1abP0DTD1SARS-CoV-2Predicted (SEA)
Prediction Confidence Score
0.219
Applicability Domain
0.24 Low confidence
Statistical Significance
0.1981
Supporting Reference Compounds
215
E-value
1542.43
Macrophage metalloelastase structureClick to view 3D structureMacrophage metalloelastaseP39900HumansPredicted (SEA)
Prediction Confidence Score
0.218
Applicability Domain
0.265 Low confidence
Statistical Significance
0.2338
Supporting Reference Compounds
136
E-value
1820.27
Matrix metalloproteinase-14 structureClick to view 3D structureMatrix metalloproteinase-14P50281HumansPredicted (SEA)
Prediction Confidence Score
0.218
Applicability Domain
0.265 Low confidence
Statistical Significance
0.2569
Supporting Reference Compounds
198
E-value
1999.79
Stromelysin-1 structureClick to view 3D structureStromelysin-1P08254HumansPredicted (SEA)
Prediction Confidence Score
0.218
Applicability Domain
0.263 Low confidence
Statistical Significance
0.2678
Supporting Reference Compounds
200
E-value
2085.11
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2Q3I4V7Cryptococcus neoformansPredicted (SEA)
Prediction Confidence Score
0.218
Applicability Domain
0.24 Low confidence
Statistical Significance
0.0602
Supporting Reference Compounds
60
E-value
469.042
Choline kinase structureClick to view 3D structureCholine kinaseQ8IM71Plasmodium falciparum (isolate 3D7)Predicted (SEA)
Prediction Confidence Score
0.217
Applicability Domain
0.217 Low confidence
Statistical Significance
8.40e-04
Supporting Reference Compounds
1
E-value
6.53933
Sodium-dependent dopamine transporter structureClick to view 3D structureSodium-dependent dopamine transporterQ01959HumansPredicted (SEA)
Prediction Confidence Score
0.214
Applicability Domain
0.25 Low confidence
Statistical Significance
0.5747
Supporting Reference Compounds
506
E-value
4473.99
Protein RecA structureClick to view 3D structureProtein RecAP9WHJ3Mycobacterium tuberculosisPredicted (SEA)
Prediction Confidence Score
0.213
Applicability Domain
0.29 Low confidence
Statistical Significance
0.3671
Supporting Reference Compounds
296
E-value
2857.53
Sodium-dependent noradrenaline transporter structureClick to view 3D structureSodium-dependent noradrenaline transporterP23975HumansPredicted (SEA)
Prediction Confidence Score
0.213
Applicability Domain
0.25 Low confidence
Statistical Significance
0.5201
Supporting Reference Compounds
451
E-value
4048.78
Beta-carbonic anhydrase 1 structureClick to view 3D structureBeta-carbonic anhydrase 1P9WPJ7Mycobacterium tuberculosisPredicted (SEA)
Prediction Confidence Score
0.211
Applicability Domain
0.24 Low confidence
Statistical Significance
0.0626
Supporting Reference Compounds
55
E-value
487.492
Muscarinic acetylcholine receptor M1 structureClick to view 3D structureMuscarinic acetylcholine receptor M1P11229HumansPredicted (SEA)
Prediction Confidence Score
0.211
Applicability Domain
0.234 Low confidence
Statistical Significance
0.5366
Supporting Reference Compounds
385
E-value
4177.39
Cytochrome P450 2D6 structureClick to view 3D structureCytochrome P450 2D6P10635HumansPredicted (SEA)
Prediction Confidence Score
0.211
Applicability Domain
0.24 Low confidence
Statistical Significance
0.8657
Supporting Reference Compounds
1130
E-value
6739.17
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)
Prediction Confidence Score
0.21
Applicability Domain
0.231 Low confidence
Statistical Significance
0.4173
Supporting Reference Compounds
407
E-value
3248.8
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 IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available