Guanidine, N-nitro- (CED0108203)

Record Information
Version1.0
Creation Date2016-05-19 04:02:00 UTC
Update Date2026-08-26 00:16:51 UTC
Accession NumberCHEM012797
Identification
Common NameGuanidine, N-nitro-
ClassSmall Molecule
Description
Guanidine, N-nitro- is an organic nitrogen compound with the chemical formula CH4N4O2 and an average molecular weight of 104.07 g/mol. Guanidine, N-nitro- belongs to the guanidines, a subclass of organonitrogen compounds within the organic compounds. The compound has been identified in or released from 28 recorded sources. These include electrical and electronic equipment, specifically electrodes, hybrid capacitors, electric switches, antennas, and conductors or conductive bodies characterised by the conductive materials. It is found in aquatic systems and sediments, including freshwater, seawater, surface water, and groundwater. Additionally, it occurs in drinking water and water supply sources such as bottled water, tap water, desalinated water, and drinking water. Within wastewater, sanitation, and biosolids, the compound is present in unspecified wastewater, mine wastewater, industrial wastewater, and wastewater treatment effluent. Other sources include pesticides and irrigation water associated with agriculture and land management, as well as water heaters and water coolers used in appliances, HVAC, and refrigerants, along with five more sectors. Recorded exposure routes for the substance include touch, oral, and inhalation.
Contaminant Type
  • PMT
  • Pesticide
Chemical Structure
Synonyms
ValueSource
NitroguanidineMeSH
Nitroguanidine monopotassium saltMeSH
Chemical FormulaCH4N4O2
Average Molecular Mass104.069 g/mol
Monoisotopic Mass104.033 g/mol
CAS Registry Number556-88-7
IUPAC NameN-nitroguanidine
Traditional Name1-nitroguanidine
SMILESNC(=N)NN(=O)=O
InChI IdentifierInChI=1S/CH4N4O2/c2-1(3)4-5(6)7/h(H4,2,3,4)
InChI KeyIDCPFAYURAQKDZ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as guanidines. Guanidines are compounds containing a guanidine moiety, with the general structure (R1R2N)(R3R4N)C=N-R5.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassGuanidines
Direct ParentGuanidines
Alternative Parents
Substituents
  • Organic nitro compound
  • Guanidine
  • Organic 1,3-dipolar compound
  • Allyl-type 1,3-dipolar organic compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organic zwitterion
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
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 Solubility2.19 g/LALOGPS
logP-0.97ALOGPS
logP-0.82ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)10.78ChemAxon
pKa (Strongest Basic)8.18ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area107.72 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity32.85 m³·mol⁻¹ChemAxon
Polarizability7.74 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-5900000000-4fedd8c8ccc93a80d1cbNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00dl-9000000000-79760f385142930c6e46Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03di-9000000000-be68f082ae5ff7561c1fNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0zfr-9400000000-1010afd592f4d673dee4Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-9100000000-7d6d793dedffc5ee766aNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-9000000000-1eedfd3fd2e0f6a17c3dNot 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
2762.0Log mg/kg[1600:4900]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
3Irrigation waterAgriculture & land managementNot Available
7PesticidesAgriculture & 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
468Industrial wastewaterWastewater, sanitation & biosolidsNot Available
470Wastewater treatment effluentWastewater, sanitation & biosolidsNot Available
475Mine wastewaterWastewater, sanitation & biosolidsNot Available
477Wastewater, unspecifiedWastewater, sanitation & biosolidsNot Available
495CeilingsBuilding & ConstructionNot Available
506AntennasElectrical & Electronic EquipmentNot Available
511Conductors Or Conductive Bodies Characterised By The Conductive MaterialsElectrical & Electronic EquipmentNot Available
517Electric SwitchesElectrical & Electronic EquipmentNot Available
519ElectrodesElectrical & Electronic EquipmentNot Available
524Hybrid CapacitorsElectrical & Electronic EquipmentNot Available
545Food PreservationFood, food processing & cookwareNot Available
569Tobacco Smoke FiltersHousehold cleaning & consumer productsNot Available
580Manufacture Preparation Of Tobacco ProductsIndustrial manufacturing & chemical processingNot Available
592Marine Propulsion Or SteeringMarine, shipping & aquacultureNot Available
596AcaricidesAgriculture & land managementNot Available
598Fertiliser DistributorsAgriculture & land managementNot Available
600Herbicides And AlgicidesAgriculture & land managementNot Available
603NematocidesAgriculture & land managementNot Available
604Pest AttractantsAgriculture & land managementNot Available
606Plant Growth RegulatorsAgriculture & land managementNot Available
618Lip Makeup ProductsPersonal care & cosmeticsNot Available
632ApparelTextiles, leather & furnishingsNot Available
642FootwearTextiles, leather & furnishingsNot Available
643HeadwearTextiles, 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
Click to view 3D structureDeoxyhypusine synthaseQ9GSW0Plasmodium falciparumPredicted (SEA)4.7488
Isopentenyl-diphosphate Delta-isomerase structureClick to view 3D structureIsopentenyl-diphosphate Delta-isomeraseQ46822Escherichia coli (strain K12)Predicted (SEA)0.389246
Nitric oxide synthase, inducible structureClick to view 3D structureNitric oxide synthase, inducibleP35228HumansPredicted (SEA)59.7104
Click to view 3D structureDeoxyhypusine synthaseQ6AY53Rattus norvegicusPredicted (SEA)5.0602
Click to view 3D structurePolyamine oxidase 1O64411Zea maysPredicted (SEA)5.68299
Nitric oxide synthase 1 structureClick to view 3D structureNitric oxide synthase 1P29475HumansPredicted (SEA)283.994
Click to view 3D structureCystathionine beta-lyase MetCP06721Escherichia coli K-12Predicted (SEA)56.7521
Endolysin structureClick to view 3D structureEndolysinP00720Enterobacteria phage T4Predicted (SEA)60.8781
Click to view 3D structureNitric oxide synthase, inducibleP29477Mus musculusPredicted (SEA)438.058
Click to view 3D structureNitric oxide synthase 1P29476Rattus norvegicusPredicted (SEA)591.265
Click to view 3D structureSodium- and chloride-dependent creatine transporter 1P48029HumansPredicted (SEA)6.92858
Urokinase-type plasminogen activator structureClick to view 3D structureUrokinase-type plasminogen activatorP00749HumansPredicted (SEA)3162.62
Hepatocyte growth factor activator serine protease structureClick to view 3D structureHepatocyte growth factor activator serine proteaseQ04756HumansPredicted (SEA)338.099
Click to view 3D structureModulator of drug activity AQ8X6S1Escherichia coli O157:H7Predicted (SEA)31.5289
Click to view 3D structurePutative agmatine deiminaseQ8DW17Streptococcus mutans serotype c (strain ATCC 700610 / UA159)Predicted (SEA)10.4318
Click to view 3D structureStreptokinase AP10520Streptococcus pyogenes serotype M1Predicted (SEA)5994.86
Click to view 3D structureSodium/hydrogen exchanger 2P50482Oryctolagus cuniculusPredicted (SEA)12.5337
Prothrombin structureClick to view 3D structureProthrombinP00734HumansPredicted (SEA)5938.88
Solute carrier family 22 member 3 structureClick to view 3D structureSolute carrier family 22 member 3O75751HumansPredicted (SEA)127.361
Alpha-2A adrenergic receptor structureClick to view 3D structureAlpha-2A adrenergic receptorP08913HumansPredicted (SEA)6970.54
Click to view 3D structurePutative nitroreductaseQ4A0P1Staphylococcus saprophyticus subsp. saprophyticus (strain ATCC 15305 / DSM20229 / NCIMB 8711 / NCTC 7292 / S-41)Predicted (SEA)83.9215
Click to view 3D structureSerine protease 1P00760Bos taurusPredicted (SEA)3090.61
Cytochrome P450 3A4 structureClick to view 3D structureCytochrome P450 3A4P08684HumansPredicted (SEA)7698.51
Ribosomal protein S6 kinase alpha-3 structureClick to view 3D structureRibosomal protein S6 kinase alpha-3P51812HumansPredicted (SEA)7400.97
Serine/threonine-protein kinase Chk2 structureClick to view 3D structureSerine/threonine-protein kinase Chk2O96017HumansPredicted (SEA)7245.43
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 LinkNitroguanidine
Chemspider IDNot Available
ChEBI ID39180
PubChem Compound ID11174
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References