1,3-Bis(2-methylphenyl)guanidine (CED0114234)

Record Information
Version1.0
Creation Date2026-03-31 17:26:12 UTC
Update Date2026-08-19 10:35:24 UTC
Accession NumberCHEM057167
Identification
Common Name1,3-Bis(2-methylphenyl)guanidine
ClassSmall Molecule
Description
1,3-Bis(2-methylphenyl)guanidine is an organic compound with the formula C15H17N3 and an average molecular weight of 239.32 g/mol. 1,3-Bis(2-methylphenyl)guanidine belongs to the toluenes, a subclass of benzene and substituted derivatives within the organic compounds. The compound is found in or released from 28 recorded sources across several sectors. Within Electrical & Electronic Equipment, it is associated with loudspeakers, fixed capacitors and their manufacture, electrodes, cores yokes or armatures, and conductors or conductive bodies characterised by the conductive materials. It is present in building and construction materials such as tents or canopies, ladders, and waterproofing sprays. In the sector of appliances, HVAC & refrigerants, it is linked to water heaters and water coolers. The compound is also detected in drinking water and water supply, including desalinated water, bottled water, tap water, and drinking water. It occurs in aquatic systems and sediments, specifically in freshwater, seawater, surface water, and groundwater. Additionally, it is found in wastewater, sanitation & biosolids, including unspecified wastewater, mine wastewater, wastewater treatment effluent, and industrial wastewater. Exposure to 1,3-Bis(2-methylphenyl)guanidine can occur through oral, inhalation, and touch routes.
Contaminant Type
  • PMT
Chemical Structure
SynonymsNot Available
Chemical FormulaC15H17N3
Average Molecular Mass239.322 g/mol
Monoisotopic Mass239.142 g/mol
CAS Registry Number97-39-2;132116-33-7;46913-50-2;60297-72-5
IUPAC NameNot Available
Traditional NameNot Available
SMILESCC1=CC=CC=C1NC(=N)NC1=C(C)C=CC=C1
InChI IdentifierInChI=1S/C15H17N3/c1-11-7-3-5-9-13(11)17-15(16)18-14-10-6-4-8-12(14)2/h3-10H,1-2H3,(H3,16,17,18)
InChI KeyOPNUROKCUBTKLF-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
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrumsplash10-0a4i-2970000000-32059a572289af0d6069Not AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-0090000000-99e88927b4e82edff75dNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-052f-0590000000-518f6e8c1b71d27c45e5Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4l-8910000000-3ddc5ab640915bb70cedNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000i-0190000000-4d5b8f3c25c02672d53dNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-001i-1910000000-38cc1b1895ab1b095fc9Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000x-4900000000-6cd55b1a85003334a9aeNot 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
633.0Log mg/kg[360:1100]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
3Irrigation waterAgriculture & land managementNot Available
19Indoor airAir, dust & atmospheric transportNot 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
233BrushesPersonal care & cosmeticsNot Available
468Industrial wastewaterWastewater, sanitation & biosolidsNot Available
470Wastewater treatment effluentWastewater, sanitation & biosolidsNot Available
475Mine wastewaterWastewater, sanitation & biosolidsNot Available
477Wastewater, unspecifiedWastewater, sanitation & biosolidsNot Available
498LaddersBuilding & ConstructionNot Available
503Tents Or CanopiesBuilding & ConstructionNot Available
511Conductors Or Conductive Bodies Characterised By The Conductive MaterialsElectrical & Electronic EquipmentNot Available
513Cores Yokes Or ArmaturesElectrical & Electronic EquipmentNot Available
519ElectrodesElectrical & Electronic EquipmentNot Available
521Fixed Capacitors And Their ManufactureElectrical & Electronic EquipmentNot Available
526LoudspeakersElectrical & Electronic EquipmentNot Available
529Power CablesElectrical & Electronic EquipmentNot Available
581Paper Making MachinesIndustrial manufacturing & chemical processingNot Available
583Anchoring EquipmentMarine, shipping & aquacultureNot Available
606Plant Growth RegulatorsAgriculture & land managementNot Available
630ToysRecreation & sports surfacesNot Available
632ApparelTextiles, leather & furnishingsNot Available
642FootwearTextiles, leather & furnishingsNot Available
652RopesTextiles, leather & furnishingsNot Available
657Surface Finishing Of LeatherTextiles, 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
Sigma non-opioid intracellular receptor 1 structureClick to view 3D structureSigma non-opioid intracellular receptor 1Q99720HumansPredicted (SEA)20.9414
Click to view 3D structureSigma non-opioid intracellular receptor 1Q60492Cavia porcellusPredicted (SEA)53.171
Click to view 3D structureSigma non-opioid intracellular receptor 1Q9R0C9Rattus norvegicusPredicted (SEA)33.553
Click to view 3D structureMuscarinic acetylcholine receptor M1P08482Rattus norvegicusPredicted (SEA)15.492
Click to view 3D structureSigma intracellular receptor 2Q5BJF2HumansPredicted (SEA)77.46
Glutamate receptor ionotropic, NMDA 2B structureClick to view 3D structureGlutamate receptor ionotropic, NMDA 2BQ13224HumansPredicted (SEA)11.5995
Click to view 3D structureSigma intracellular receptor 2Q5U3Y7Rattus norvegicusPredicted (SEA)54.9616
Click to view 3D structureMuscarinic acetylcholine receptor M2P10980Rattus norvegicusPredicted (SEA)16.5819
3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase structureClick to view 3D structure3-beta-hydroxysteroid-Delta(8),Delta(7)-isomeraseQ15125HumansPredicted (SEA)5.52729
Click to view 3D structureFemale germline-specific tumor suppressor gld-1Q17339Caenorhabditis elegansPredicted (SEA)0.934191
Click to view 3D structureC-8 sterol isomerase ERG2P32352Baker's yeastPredicted (SEA)4.12601
Click to view 3D structureAnoctamin-2Q9NQ90HumansPredicted (SEA)3.42537
Click to view 3D structureVesicular acetylcholine transporterQ62666Rattus norvegicusPredicted (SEA)8.64126
Click to view 3D structure3-beta-hydroxysteroid-Delta(8),Delta(7)-isomeraseQ60490Cavia porcellusPredicted (SEA)8.48557
Click to view 3D structureGlutamate receptor ionotropic, NMDA 2BQ01097Mus musculusPredicted (SEA)0.389246
Prostaglandin G/H synthase 2 structureClick to view 3D structureProstaglandin G/H synthase 2P35354HumansPredicted (SEA)204.432
Cytochrome P450 2D6 structureClick to view 3D structureCytochrome P450 2D6P10635HumansPredicted (SEA)1351.46
Protein Rev structureClick to view 3D structureProtein RevP04618Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)Predicted (SEA)0.0778492
Aldo-keto reductase family 1 member C3 structureClick to view 3D structureAldo-keto reductase family 1 member C3P42330HumansPredicted (SEA)98.8685
Protective antigen structureClick to view 3D structureProtective antigenP13423Bacillus anthracisPredicted (SEA)45.7753
Sodium-dependent noradrenaline transporter structureClick to view 3D structureSodium-dependent noradrenaline transporterP23975HumansPredicted (SEA)689.744
Aldo-keto reductase family 1 member C2 structureClick to view 3D structureAldo-keto reductase family 1 member C2P52895HumansPredicted (SEA)122.924
Click to view 3D structureStreptokinase AP10520Streptococcus pyogenes serotype M1Predicted (SEA)588.618
Chloride intracellular channel protein 1 structureClick to view 3D structureChloride intracellular channel protein 1O00299HumansPredicted (SEA)9.88685
Click to view 3D structureSodium channel protein type 2 subunit alphaP04775Rattus norvegicusPredicted (SEA)137.715
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available