Benzoguanamine (CED0020445)

Record Information
Version1.0
Creation Date2016-05-19 04:52:02 UTC
Update Date2026-08-25 23:41:00 UTC
Accession NumberCHEM015482
Identification
Common NameBenzoguanamine
ClassSmall Molecule
Description
Benzoguanamine is an organic compound with the chemical formula C9H9N5 and an average molecular weight of 187.20 g/mol. Benzoguanamine belongs to the aminotriazines, a subclass of triazines within the organic compounds. In industrial settings, the compound is utilized as an antioxidant, a deodorizer, and a fragrance. The substance has been identified in 49 recorded sources across various sectors. Within electrical and electronic equipment, it is found in antennas, coils, communication cables or conductors, adjustable resistors, and auxiliary devices, among 15 other components. It is present in aquatic systems and sediments, including seawater, freshwater, surface water, and groundwater. It is also detected in drinking water and water supply sources such as tap water, bottled water, and desalinated water. In the sector of wastewater, sanitation, and biosolids, it is found in wastewater, unspecified wastewater, industrial wastewater, mine wastewater, and wastewater treatment effluent. Benzoguanamine is found in household cleaning and consumer products, specifically in soap dispensers, soap detergents, bleaching agents, and perfumes within detergents and soaps. In the building and construction sector, it is associated with roofs, ladders, and waterproofing sprays, as well as six additional sectors. Human exposure to the compound can occur through oral, inhalation, and touch routes.
Contaminant Type
  • PMT
Chemical Structure
Synonyms
ValueSource
6-Phenyl-1,3,5-triazine-2,4-diamineMeSH
Chemical FormulaC9H9N5
Average Molecular Mass187.201 g/mol
Monoisotopic Mass187.086 g/mol
CAS Registry Number91-76-9
IUPAC Name6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine-2,4-diimine
Traditional Name6-phenyl-1,3-dihydro-1,3,5-triazine-2,4-diimine
SMILESN=C1NC(=N)N=C(N1)C1=CC=CC=C1
InChI IdentifierInChI=1S/C9H9N5/c10-8-12-7(13-9(11)14-8)6-4-2-1-3-5-6/h1-5H,(H4,10,11,12,13,14)
InChI KeyGZVHEAJQGPRDLQ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 1,3,5-triazine-2,4-diamines. These are aromatic compounds containing a 1,3,5-triazine ring which is 2,4-disusbtituted wit amine groups.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassTriazines
Sub ClassAminotriazines
Direct Parent1,3,5-triazine-2,4-diamines
Alternative Parents
Substituents
  • 2,4-diamine-s-triazine
  • 1,3,5-triazine
  • Benzenoid
  • Monocyclic benzene moiety
  • Heteroaromatic compound
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Primary amine
  • Organonitrogen compound
  • Amine
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic 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 Solubility0.098 g/LALOGPS
logP0.28ALOGPS
logP0.34ChemAxon
logS-3.3ALOGPS
pKa (Strongest Acidic)4.29ChemAxon
pKa (Strongest Basic)10.22ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area84.12 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity73.72 m³·mol⁻¹ChemAxon
Polarizability19.06 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000i-0900000000-ebeb5ecb98fd5a235d79Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000i-0900000000-f5db4b15821d2f9cc0c2Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-9800000000-a764a6400179576aa55aNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000i-0900000000-dffcbeecf369b5e04fd7Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000l-4900000000-8277e8e8206408de4caeNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-9800000000-f5d9cf9bb35ce3684b02Not 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
1421.0Log mg/kg[800:2500]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
3Irrigation waterAgriculture & land managementNot Available
10InsecticidesAgriculture & 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
494Food contact materialsFood, food processing & cookwareNot Available
498LaddersBuilding & ConstructionNot Available
499RoofsBuilding & ConstructionNot Available
504Adjustable ResistorsElectrical & Electronic EquipmentNot Available
506AntennasElectrical & Electronic EquipmentNot Available
507Auxiliary DevicesElectrical & Electronic EquipmentNot Available
508CoilsElectrical & Electronic EquipmentNot Available
510Communication Cables Or ConductorsElectrical & Electronic EquipmentNot Available
511Conductors Or Conductive Bodies Characterised By The Conductive MaterialsElectrical & Electronic EquipmentNot Available
512ContactsElectrical & Electronic EquipmentNot Available
513Cores Yokes Or ArmaturesElectrical & Electronic EquipmentNot Available
516Electric Hearing AidsElectrical & Electronic EquipmentNot Available
517Electric SwitchesElectrical & Electronic EquipmentNot Available
519ElectrodesElectrical & Electronic EquipmentNot Available
520Emergency Protective DevicesElectrical & Electronic EquipmentNot Available
521Fixed Capacitors And Their ManufactureElectrical & Electronic EquipmentNot Available
523Gas Filled Discharge Tubes With Solid CathodeElectrical & Electronic EquipmentNot Available
524Hybrid CapacitorsElectrical & Electronic EquipmentNot Available
525Line Transmission SystemsElectrical & Electronic EquipmentNot Available
527MagnetsElectrical & Electronic EquipmentNot Available
529Power CablesElectrical & Electronic EquipmentNot Available
530Radio Transmission SystemsElectrical & Electronic EquipmentNot Available
538Thin Magnetic FilmsElectrical & Electronic EquipmentNot Available
545Food PreservationFood, food processing & cookwareNot Available
551Processing FishFood, food processing & cookwareNot Available
555Bleaching AgentsHousehold cleaning & consumer productsNot Available
561Perfumes Within Detergents And SoapsHousehold cleaning & consumer productsNot Available
563Soap DetergentsHousehold cleaning & consumer productsNot Available
564Soap DispensersHousehold cleaning & consumer productsNot Available
579Manufacture Of Iron Or SteelIndustrial manufacturing & chemical processingNot Available
581Paper Making MachinesIndustrial manufacturing & chemical processingNot Available
589Life BuoysMarine, shipping & aquacultureNot Available
592Marine Propulsion Or SteeringMarine, shipping & aquacultureNot Available
596AcaricidesAgriculture & land managementNot Available
600Herbicides And AlgicidesAgriculture & land managementNot Available
603NematocidesAgriculture & land managementNot Available
605Pest RepellantsAgriculture & land managementNot Available
606Plant Growth RegulatorsAgriculture & land managementNot Available
609AftershavePersonal care & cosmeticsNot Available
610Aftersun ProductsPersonal care & cosmeticsNot Available
611Anti Perspirants Or Body DeoderantsPersonal care & cosmeticsNot Available
612Body Washing Or Cleaning ImplementsPersonal care & cosmeticsNot Available
613DepilatoriesPersonal care & cosmeticsNot Available
614Essential Oils Or PerfumesPersonal care & cosmeticsNot Available
615Eye Makeup ProductsPersonal care & cosmeticsNot Available
617Lip Care ProductsPersonal care & cosmeticsNot Available
618Lip Makeup ProductsPersonal care & cosmeticsNot Available
624Merry Go RoundsRecreation & sports surfacesNot Available
630ToysRecreation & sports surfacesNot Available
631Anthraquinone DyesTextiles, leather & furnishingsNot Available
632ApparelTextiles, leather & furnishingsNot Available
633Azo DyesTextiles, leather & furnishingsNot Available
634BucklesTextiles, leather & furnishingsNot Available
638Decorating TextilesTextiles, leather & furnishingsNot Available
642FootwearTextiles, leather & furnishingsNot Available
643HeadwearTextiles, leather & furnishingsNot Available
655Slide FastenersTextiles, 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
Cytochrome P450 3A4 structureClick to view 3D structureCytochrome P450 3A4P08684HumansPredicted (SEA)672.072
Adenosine receptor A2b structureClick to view 3D structureAdenosine receptor A2bP29275HumansPredicted (SEA)95.9102
Poly [ADP-ribose] polymerase 1 structureClick to view 3D structurePoly [ADP-ribose] polymerase 1P09874HumansPredicted (SEA)58.6983
Cytochrome P450 1A2 structureClick to view 3D structureCytochrome P450 1A2P05177HumansPredicted (SEA)543.31
Adenosine receptor A2a structureClick to view 3D structureAdenosine receptor A2aP29274HumansPredicted (SEA)210.115
Adenosine receptor A1 structureClick to view 3D structureAdenosine receptor A1P30542HumansPredicted (SEA)192.755
Cytochrome P450 2D6 structureClick to view 3D structureCytochrome P450 2D6P10635HumansPredicted (SEA)1383.38
Serine/threonine-protein kinase pim-1 structureClick to view 3D structureSerine/threonine-protein kinase pim-1P11309HumansPredicted (SEA)1316.59
Mitogen-activated protein kinase 9 structureClick to view 3D structureMitogen-activated protein kinase 9P45984HumansPredicted (SEA)1204.48
Click to view 3D structureSerine/threonine-protein kinase pim-3Q86V86HumansPredicted (SEA)861.635
RAF proto-oncogene serine/threonine-protein kinase structureClick to view 3D structureRAF proto-oncogene serine/threonine-protein kinaseP04049HumansPredicted (SEA)512.637
Click to view 3D structureAdenosine receptor A2aP46616Cavia porcellusPredicted (SEA)47.9551
Mitogen-activated protein kinase kinase kinase kinase 4 structureClick to view 3D structureMitogen-activated protein kinase kinase kinase kinase 4O95819HumansPredicted (SEA)1512.77
Dual specificity protein kinase CLK4 structureClick to view 3D structureDual specificity protein kinase CLK4Q9HAZ1HumansPredicted (SEA)1481.86
Dual specificity tyrosine-phosphorylation-regulated kinase 1A structureClick to view 3D structureDual specificity tyrosine-phosphorylation-regulated kinase 1AQ13627HumansPredicted (SEA)1713.62
Casein kinase I isoform delta structureClick to view 3D structureCasein kinase I isoform deltaP48730HumansPredicted (SEA)1413.59
Casein kinase II subunit alpha structureClick to view 3D structureCasein kinase II subunit alphaP68400HumansPredicted (SEA)1359.09
Mitogen-activated protein kinase 14 structureClick to view 3D structureMitogen-activated protein kinase 14Q16539HumansPredicted (SEA)1586.88
Poly [ADP-ribose] polymerase 2 structureClick to view 3D structurePoly [ADP-ribose] polymerase 2Q9UGN5HumansPredicted (SEA)89.6045
Click to view 3D structureNeuropeptide Y receptor type 5O70342Mus musculusPredicted (SEA)18.9174
Click to view 3D structureAdenosine receptor A1P25099Rattus norvegicusPredicted (SEA)87.5804
Click to view 3D structureAdenosine receptor A1P28190Bos taurusPredicted (SEA)45.7753
Click to view 3D structureAdenosine receptor A2aP30543Rattus norvegicusPredicted (SEA)87.5804
Poly [ADP-ribose] polymerase tankyrase-2 structureClick to view 3D structurePoly [ADP-ribose] polymerase tankyrase-2Q9H2K2HumansPredicted (SEA)26.0795
Poly [ADP-ribose] polymerase tankyrase-1 structureClick to view 3D structurePoly [ADP-ribose] polymerase tankyrase-1O95271HumansPredicted (SEA)32.2296
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 ID7064
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References