Azobisisobutyronitrile (CED0004836)

Record Information
Version1.0
Creation Date2026-03-26 23:46:17 UTC
Update Date2026-08-24 13:34:25 UTC
Accession NumberCHEM056736
Identification
Common NameAzobisisobutyronitrile
ClassSmall Molecule
Description
Azobisisobutyronitrile is an organic nitrogen compound with the formula C8H12N4 and an average molecular weight of 164.21 g/mol. Azobisisobutyronitrile belongs to the azo compounds, a subclass of organonitrogen compounds within the organic compounds. The compound is found in or released from 53 recorded sources across multiple sectors. Within electrical and electronic equipment, it is associated with antennas, amplifiers, communication cables or conductors, cores yokes or armatures, and conductors or conductive bodies characterised by the conductive materials, among 16 others. In the food, food processing and cookware sector, it is linked to food contact materials, food preservation, the preparation of wine or sparkling wine, fermentation processes for beer, and processing fish, as well as one additional source. Household cleaning and consumer product sources include soap detergents, bleaching agents, tobacco smoke filters, perfumes within detergents and soaps, and cigar cigarettes. Environmental presence is noted in aquatic systems and sediments, specifically in freshwater, seawater, groundwater, and surface water. It is also detected in drinking water and water supply sources, including tap water, bottled water, desalinated water, and drinking water. Additionally, it is found in wastewater, sanitation and biosolids, including unspecified wastewater, mine wastewater, industrial wastewater, and wastewater treatment effluent, along with five more sectors. Recorded routes of exposure for this compound include oral, inhalation, and touch.
Contaminant Type
  • PMT
Chemical Structure
SynonymsNot Available
Chemical FormulaC8H12N4
Average Molecular Mass164.212 g/mol
Monoisotopic Mass164.106 g/mol
CAS Registry Number78-67-1;34241-39-9;161755-85-7;39322-24-2;58449-80-2;67035-64-7;76012-28-7;80748-81-8;95210-41-6
IUPAC Name2-[(E)-2-(1-cyano-1-methylethyl)diazen-1-yl]-2-methylpropanenitrile
Traditional Nameazobisisobutyronitrile
SMILESCC(C)(N=NC(C)(C)C#N)C#N
InChI IdentifierInChI=1S/C8H12N4/c1-7(2,5-9)11-12-8(3,4)6-10/h1-4H3
InChI KeyOZAIFHULBGXAKX-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as azo compounds. These are derivatives of diazene(diimide), HN=NH, wherein both hydrogens are substituted by hydrocarbyl groups, e.G. PhN=NPh azobenzene or diphenyldiazene.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassAzo compounds
Direct ParentAzo compounds
Alternative Parents
Substituents
  • Azo compound
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Nitrile
  • Carbonitrile
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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 Solubility0.24 g/LALOGPS
logP2.43ALOGPS
logP1.27ChemAxon
logS-2.8ALOGPS
pKa (Strongest Basic)-6.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area72.3 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity45.34 m³·mol⁻¹ChemAxon
Polarizability17.61 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrumsplash10-014j-9200000000-0a2954281e17844144aeNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014j-4900000000-ee953a5458c1593bd36dNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-006t-9000000000-606e50fce1373feef3abNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014l-9000000000-800c66adceb62733c28eNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03dj-5900000000-fe159ff2dd77aa05ea01Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03di-3900000000-bc2653386f1b76fc8950Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014i-9000000000-3623977359e8065cb944Not 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
211.0Log mg/kg[120:370]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
3Irrigation waterAgriculture & land managementNot Available
10InsecticidesAgriculture & 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
494Food contact materialsFood, food processing & cookwareNot Available
500Stairs And RampsBuilding & ConstructionNot Available
503Tents Or CanopiesBuilding & ConstructionNot Available
505AmplifiersElectrical & Electronic EquipmentNot Available
506AntennasElectrical & Electronic EquipmentNot Available
510Communication Cables Or ConductorsElectrical & Electronic EquipmentNot Available
511Conductors Or Conductive Bodies Characterised By The Conductive MaterialsElectrical & Electronic EquipmentNot Available
513Cores Yokes Or ArmaturesElectrical & Electronic EquipmentNot Available
514Discharge LampsElectrical & Electronic EquipmentNot Available
516Electric Hearing AidsElectrical & Electronic EquipmentNot Available
517Electric SwitchesElectrical & Electronic EquipmentNot Available
518Electrically Stimulated Smoking DevicesElectrical & 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
526LoudspeakersElectrical & Electronic EquipmentNot Available
527MagnetsElectrical & Electronic EquipmentNot Available
529Power CablesElectrical & Electronic EquipmentNot Available
537Television SystemsElectrical & Electronic EquipmentNot Available
538Thin Magnetic FilmsElectrical & Electronic EquipmentNot Available
539Video GamesElectrical & Electronic EquipmentNot Available
544Fermentation Processes For BeerFood, food processing & cookwareNot Available
545Food PreservationFood, food processing & cookwareNot Available
549Preparation Of Wine Or Sparkling WineFood, food processing & cookwareNot Available
551Processing FishFood, food processing & cookwareNot Available
552Processing MeatsFood, food processing & cookwareNot Available
555Bleaching AgentsHousehold cleaning & consumer productsNot Available
556Cigar CigarettesHousehold cleaning & consumer productsNot Available
561Perfumes Within Detergents And SoapsHousehold cleaning & consumer productsNot Available
563Soap DetergentsHousehold cleaning & consumer productsNot Available
569Tobacco Smoke FiltersHousehold cleaning & consumer productsNot Available
578Making CigarsIndustrial manufacturing & chemical processingNot Available
579Manufacture Of Iron Or SteelIndustrial manufacturing & chemical processingNot Available
580Manufacture Preparation Of Tobacco ProductsIndustrial manufacturing & chemical processingNot Available
581Paper Making MachinesIndustrial manufacturing & chemical processingNot Available
589Life BuoysMarine, shipping & aquacultureNot Available
594Ship HullsMarine, shipping & aquacultureNot Available
596AcaricidesAgriculture & land managementNot Available
600Herbicides And AlgicidesAgriculture & land managementNot Available
602MolluscicidesAgriculture & land managementNot Available
603NematocidesAgriculture & land managementNot Available
604Pest AttractantsAgriculture & 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
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
619Manicure PedicurePersonal care & cosmeticsNot Available
630ToysRecreation & sports surfacesNot Available
631Anthraquinone DyesTextiles, leather & furnishingsNot Available
632ApparelTextiles, leather & furnishingsNot Available
633Azo DyesTextiles, leather & furnishingsNot Available
635ButtonsTextiles, leather & furnishingsNot Available
638Decorating TextilesTextiles, leather & furnishingsNot Available
639Degreasing LeatherTextiles, leather & furnishingsNot Available
641Foam DyeingTextiles, leather & furnishingsNot Available
642FootwearTextiles, leather & furnishingsNot Available
643HeadwearTextiles, leather & furnishingsNot Available
650Purses Luggage Hand BagsTextiles, leather & furnishingsNot Available
652RopesTextiles, leather & furnishingsNot Available
655Slide FastenersTextiles, leather & furnishingsNot Available
657Surface Finishing Of LeatherTextiles, leather & furnishingsNot Available
658Touch FastenersTextiles, leather & furnishingsNot Available
659Transfer PrintingTextiles, leather & furnishingsNot Available
661UmbrellasTextiles, 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 2D6 structureClick to view 3D structureCytochrome P450 2D6P10635HumansPredicted (SEA)7781.89
High affinity nerve growth factor receptor structureClick to view 3D structureHigh affinity nerve growth factor receptorP04629HumansPredicted (SEA)7776.67
Click to view 3D structureUDP-glucuronosyltransferase 1A4P22310HumansPredicted (SEA)20.3965
Click to view 3D structureGlyceraldehyde-3-phosphate dehydrogenaseP46406Oryctolagus cuniculusPredicted (SEA)22.187
Click to view 3D structureScytalone dehydrataseP56221Magnaporthe oryzae (strain 70-15 / FGSC 8958) (Rice blast fungus)(Pyricularia oryzae)Predicted (SEA)2635.9
Cathepsin S structureClick to view 3D structureCathepsin SP25774HumansPredicted (SEA)7623.62
Tyrosine-protein kinase JAK2 structureClick to view 3D structureTyrosine-protein kinase JAK2O60674HumansPredicted (SEA)7754.72
Cathepsin B structureClick to view 3D structureCathepsin BP07858HumansPredicted (SEA)7672.2
Cathepsin K structureClick to view 3D structureCathepsin KP43235HumansPredicted (SEA)7619.41
Protein kinase C delta type structureClick to view 3D structureProtein kinase C delta typeQ05655HumansPredicted (SEA)7757.36
Protein kinase C theta type structureClick to view 3D structureProtein kinase C theta typeQ04759HumansPredicted (SEA)7734.32
Click to view 3D structureProcathepsin LP25975Bos taurusPredicted (SEA)4139.17
Cytochrome P450 3A4 structureClick to view 3D structureCytochrome P450 3A4P08684HumansPredicted (SEA)7779.86
D(3) dopamine receptor structureClick to view 3D structureD(3) dopamine receptorP35462HumansPredicted (SEA)7773.17
Click to view 3D structure3',5'-cyclic-AMP phosphodiesterase 4DP14270Rattus norvegicusPredicted (SEA)394.696
Replicase polyprotein 1ab structureClick to view 3D structureReplicase polyprotein 1abP0DTD1SARS-CoV-2Predicted (SEA)7773.4
Papain structureClick to view 3D structurePapainP00784Carica papayaPredicted (SEA)6665.61
Procathepsin L structureClick to view 3D structureProcathepsin LP07711HumansPredicted (SEA)7746.31
Sodium-dependent serotonin transporter structureClick to view 3D structureSodium-dependent serotonin transporterP31645HumansPredicted (SEA)7777.14
Voltage-gated inwardly rectifying potassium channel KCNH2 structureClick to view 3D structureVoltage-gated inwardly rectifying potassium channel KCNH2Q12809HumansPredicted (SEA)7781.57
Glycogen synthase kinase-3 beta structureClick to view 3D structureGlycogen synthase kinase-3 betaP49841HumansPredicted (SEA)7776.59
Tyrosine-protein kinase JAK3 structureClick to view 3D structureTyrosine-protein kinase JAK3P52333HumansPredicted (SEA)7775.58
Estrogen receptor beta structureClick to view 3D structureEstrogen receptor betaQ92731HumansPredicted (SEA)7767.02
Click to view 3D structure4-hydroxyphenylpyruvate dioxygenaseO23920Daucus carotaPredicted (SEA)3286.56
Click to view 3D structureSarcoplasmic/endoplasmic reticulum calcium ATPase 2P11507Rattus norvegicusPredicted (SEA)527.818
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 References