2,2'-iminobis[4,6-diamino-1,3,5-triazine] (CED0037399)

Record Information
Version1.0
Creation Date2016-06-03 13:08:39 UTC
Update Date2026-08-23 15:53:07 UTC
Accession NumberCHEM045346
Identification
Common Name2,2'-iminobis[4,6-diamino-1,3,5-triazine]
ClassSmall Molecule
Description
2,2'-iminobis[4,6-diamino-1,3,5-triazine] is an organic compound with the formula C6H9N11 and an average molecular weight of 235.22 g/mol. 2,2'-iminobis[4,6-diamino-1,3,5-triazine] belongs to the aminotriazines, a subclass of triazines within the organic compounds. The compound is found in or released from 24 recorded sources. In the context of water, it is identified in drinking water and water supply sources, including tap water, bottled water, and desalinated water. It is also present in aquatic systems and sediments, specifically in groundwater, surface water, seawater, and freshwater. Additionally, it is found in wastewater, sanitation, and biosolids, including industrial wastewater, mine wastewater, unspecified wastewater, and wastewater treatment effluent. The compound is utilized in electrical and electronic equipment, where it is associated with antennas, adjustable resistors, and communication cables or conductors, as well as power cables. In the appliances, HVAC, and refrigerants sector, it is found in water heaters and water coolers. Within building and construction, it is used in roofs and waterproofing sprays. Other sources include three additional sectors. Recorded exposure routes for this compound include oral, inhalation, and touch.
Contaminant Type
  • PMT
Chemical Structure
SynonymsNot Available
Chemical FormulaC6H9N11
Average Molecular Mass235.215 g/mol
Monoisotopic Mass235.104 g/mol
CAS Registry Number3576-88-3
IUPAC NameN-(4,6-diimino-1,4,5,6-tetrahydro-1,3,5-triazin-2-yl)-4,6-diimino-1,4,5,6-tetrahydro-1,3,5-triazin-2-amine
Traditional NameN-(4,6-diimino-1,5-dihydro-1,3,5-triazin-2-yl)-4,6-diimino-1,5-dihydro-1,3,5-triazin-2-amine
SMILESN=C1NC(=N)N=C(NC2=NC(=N)NC(=N)N2)N1
InChI IdentifierInChI=1S/C6H9N11/c7-1-11-2(8)14-5(13-1)17-6-15-3(9)12-4(10)16-6/h(H9,7,8,9,10,11,12,13,14,15,16,17)
InChI KeyYZEZMSPGIPTEBA-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aminotriazines. These are organic compounds containing an amino group attached to a triazine ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassTriazines
Sub ClassAminotriazines
Direct ParentAminotriazines
Alternative Parents
Substituents
  • Aminotriazine
  • Amino-1,3,5-triazine
  • 1,3,5-triazine
  • Heteroaromatic compound
  • Azacycle
  • Secondary amine
  • 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 Solubility0.12 g/LALOGPS
logP-1.2ALOGPS
logP-1.2ChemAxon
logS-3.3ALOGPS
pKa (Strongest Acidic)9.58ChemAxon
pKa (Strongest Basic)5.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area180.27 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity98.56 m³·mol⁻¹ChemAxon
Polarizability21.47 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000i-0090000000-b800584380a331b2e9b7Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000i-0190000000-e2b345a3e55f7095f65fNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-002f-9700000000-b02afe07342100adf0dfNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-001i-0090000000-9b12aedfc30f840bf960Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000x-9160000000-c2d6d29ccbbc31a6cf13Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-7900000000-e2bf39069e2b929313f1Not 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
2657.0Log mg/kg[1500:4700]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
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
499RoofsBuilding & ConstructionNot Available
504Adjustable ResistorsElectrical & Electronic EquipmentNot Available
506AntennasElectrical & Electronic EquipmentNot Available
510Communication Cables Or ConductorsElectrical & Electronic EquipmentNot Available
529Power CablesElectrical & Electronic EquipmentNot Available
638Decorating TextilesTextiles, leather & furnishingsNot Available
653SewingTextiles, leather & furnishingsNot Available
658Touch FastenersTextiles, leather & furnishingsNot Available
659Transfer PrintingTextiles, 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 structureThymidine kinaseQ6L709Human herpesvirus 2Predicted (SEA)136.781
Click to view 3D structureThymidine kinaseQ9QNF7HHV-1Predicted (SEA)876.115
Click to view 3D structureDNA helicase/primase complex proteinP10236Herpes simplex virus (type 1 / strain 17)Predicted (SEA)358.651
Click to view 3D structureThymidine kinaseP06479Human herpesvirus 1 (strain SC16) (HHV-1) (Human herpes simplex virus1)Predicted (SEA)883.978
Adenosine receptor A2a structureClick to view 3D structureAdenosine receptor A2aP29274HumansPredicted (SEA)7681.15
Casein kinase I isoform delta structureClick to view 3D structureCasein kinase I isoform deltaP48730HumansPredicted (SEA)7691.19
Casein kinase I isoform gamma-2 structureClick to view 3D structureCasein kinase I isoform gamma-2P78368HumansPredicted (SEA)7672.74
Click to view 3D structureLuciferin 4-monooxygenaseP08659Photinus pyralisPredicted (SEA)7395.75
Gastrotropin structureClick to view 3D structureGastrotropinP51161HumansPredicted (SEA)368.46
Cyclin-dependent kinase 2 structureClick to view 3D structureCyclin-dependent kinase 2P24941HumansPredicted (SEA)7756.12
Click to view 3D structureShort transient receptor potential channel 4Q9QUQ5Mus musculusPredicted (SEA)7635.45
Aurora kinase B structureClick to view 3D structureAurora kinase BQ96GD4HumansPredicted (SEA)7754.56
Aurora kinase A structureClick to view 3D structureAurora kinase AO14965HumansPredicted (SEA)7755.03
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A structureClick to view 3D structurecAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10AQ9Y233HumansPredicted (SEA)7616.07
Dual specificity tyrosine-phosphorylation-regulated kinase 1A structureClick to view 3D structureDual specificity tyrosine-phosphorylation-regulated kinase 1AQ13627HumansPredicted (SEA)7749.5
Urokinase-type plasminogen activator structureClick to view 3D structureUrokinase-type plasminogen activatorP00749HumansPredicted (SEA)7624.63
Click to view 3D structureProstaglandin E synthaseA0SYQ0Canis lupus familiarisPredicted (SEA)3507.81
Glycogen synthase kinase-3 beta structureClick to view 3D structureGlycogen synthase kinase-3 betaP49841HumansPredicted (SEA)7764.53
Coagulation factor X structureClick to view 3D structureCoagulation factor XP00742HumansPredicted (SEA)7730.35
Dual specificity protein kinase CLK4 structureClick to view 3D structureDual specificity protein kinase CLK4Q9HAZ1HumansPredicted (SEA)7747.09
Cyclin-dependent kinase 5 structureClick to view 3D structureCyclin-dependent kinase 5Q00535HumansPredicted (SEA)7760.79
Cyclin-dependent kinase 1 structureClick to view 3D structureCyclin-dependent kinase 1P06493HumansPredicted (SEA)7756.82
Vascular endothelial growth factor receptor 2 structureClick to view 3D structureVascular endothelial growth factor receptor 2P35968HumansPredicted (SEA)7774.88
Cyclin-dependent kinase 4 structureClick to view 3D structureCyclin-dependent kinase 4P11802HumansPredicted (SEA)7721.01
Receptor-type tyrosine-protein kinase FLT3 structureClick to view 3D structureReceptor-type tyrosine-protein kinase FLT3P36888HumansPredicted (SEA)7771.14
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 ID77125
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References