Pentrinitrol (CED0042538)

Record Information
Version1.0
Creation Date2026-04-04 20:19:24 UTC
Update Date2026-08-23 02:43:53 UTC
Accession NumberCHEM081052
Identification
Common NamePentrinitrol
ClassSmall Molecule
Description
Pentrinitrol is an organic compound with the chemical formula C5H12N3O10 and an average molecular weight of 271.14 g/mol. Pentrinitrol belongs to the organic nitrates, a subclass of organic oxoanionic compounds within the organic compounds. It is further categorized as an organic oxygen compound. The substance has been identified in or released from nine recorded sources across several categories. Within food, food processing, and cookware, it is associated with the preparation of vinegar, the preparation of wine or sparkling wine, fermentation processes for beer, and the processing of meats. In the realm of household cleaning and consumer products, it is found in soap detergents, bleaching agents, and tobacco smoke filters. Additionally, it is linked to electrical and electronic equipment, specifically radio transmission systems and fixed capacitors and their manufacture.
Contaminant TypeNot Available
Chemical Structure
SynonymsNot Available
Chemical FormulaC5H12N3O10
Average Molecular Mass271.138 g/mol
Monoisotopic Mass274.052 g/mol
CAS Registry Number1607-17-6
IUPAC NameNot Available
Traditional NameNot Available
SMILESOCC(CO[N+]([O-])=O)(CO[N+]([O-])=O)CO[N+]([O-])=O
InChI IdentifierInChI=1/C5H9N3O10/c9-1-5(2-16-6(10)11,3-17-7(12)13)4-18-8(14)15/h9H,1-4H2
InChI KeyBRBAEHHXGZRCBK-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 Spectrumsplash10-00dj-5290000000-1703b1b39717d920689cNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
1D NMR13C NMR Spectrum (1D, D2O, predicted)Not AvailableNot AvailableView Spectrum
1D NMR1H NMR Spectrum (1D, D2O, predicted)Not AvailableNot 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
1035.0Log mg/kg[580:1800]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
521Fixed Capacitors And Their ManufactureElectrical & Electronic EquipmentNot Available
530Radio Transmission SystemsElectrical & Electronic EquipmentNot Available
544Fermentation Processes For BeerFood, food processing & cookwareNot Available
548Preparation Of VinegarFood, food processing & cookwareNot Available
549Preparation Of Wine Or Sparkling WineFood, food processing & cookwareNot Available
552Processing MeatsFood, food processing & cookwareNot Available
555Bleaching AgentsHousehold cleaning & consumer productsNot Available
563Soap DetergentsHousehold cleaning & consumer productsNot Available
569Tobacco Smoke FiltersHousehold cleaning & consumer productsNot Available
581Paper Making MachinesIndustrial manufacturing & chemical processingNot Available
615Eye Makeup ProductsPersonal care & cosmeticsNot Available
617Lip Care ProductsPersonal care & cosmeticsNot Available
618Lip Makeup ProductsPersonal care & cosmeticsNot Available
630ToysRecreation & sports surfacesNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Endolysin structureClick to view 3D structureEndolysinP00720Enterobacteria phage T4Predicted (SEA)89.4488
Click to view 3D structureAndrogen receptorP15207Rattus norvegicusPredicted (SEA)3111.63
Ubiquitin-conjugating enzyme E2 B structureClick to view 3D structureUbiquitin-conjugating enzyme E2 BP63146HumansPredicted (SEA)1047.07
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)7540.09
Click to view 3D structurePatatin-like phospholipase domain-containing protein 6Q3TRM4Mus musculusPredicted (SEA)1755.27
Click to view 3D structureMetabotropic glutamate receptor 4Q68EF4Mus musculusPredicted (SEA)481.03
Click to view 3D structureCatechol O-methyltransferaseQ99028Sus scrofaPredicted (SEA)103.228
Click to view 3D structureProtein RecAP9WHJ3Mycobacterium tuberculosisPredicted (SEA)7422.92
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)7470.49
Click to view 3D structureCystathionine beta-lyase MetCP06721Escherichia coli K-12Predicted (SEA)784.175
Click to view 3D structureHeat shock factor protein 1P38532Mus musculusPredicted (SEA)7327.87
Fatty acid synthase structureClick to view 3D structureFatty acid synthaseP49327HumansPredicted (SEA)7312.38
Metabotropic glutamate receptor 4 structureClick to view 3D structureMetabotropic glutamate receptor 4Q14833HumansPredicted (SEA)6788.92
Neurotensin receptor type 1 structureClick to view 3D structureNeurotensin receptor type 1P30989HumansPredicted (SEA)6385.82
Acetylcholinesterase structureClick to view 3D structureAcetylcholinesteraseP22303HumansPredicted (SEA)7693.45
Click to view 3D structureThioredoxin reductaseP61076Plasmodium falciparum 3D7Predicted (SEA)102.761
Click to view 3D structureProtoporphyrinogen oxidase, mitochondrialO24164Nicotiana tabacumPredicted (SEA)959.102
Sentrin-specific protease 8 structureClick to view 3D structureSentrin-specific protease 8Q96LD8HumansPredicted (SEA)7182.99
Click to view 3D structureATP-dependent molecular chaperone HSP82C4YTQ8Candida albicans (strain WO-1) (Yeast)Predicted (SEA)7501.32
Click to view 3D structureDNA damage-inducible transcript 3 proteinP35639Mus musculusPredicted (SEA)7560.33
X-box-binding protein 1 structureClick to view 3D structureX-box-binding protein 1P17861HumansPredicted (SEA)7562.04
Prostaglandin G/H synthase 2 structureClick to view 3D structureProstaglandin G/H synthase 2P35354HumansPredicted (SEA)7615.37
Epidermal growth factor receptor structureClick to view 3D structureEpidermal growth factor receptorP00533HumansPredicted (SEA)7751.99
Click to view 3D structureSphingosine-1-phosphate lyase 1Q8CHN6Rattus norvegicusPredicted (SEA)99.1799
Click to view 3D structurePutative nitroreductaseQ4A0P1Staphylococcus saprophyticus subsp. saprophyticus (strain ATCC 15305 / DSM20229 / NCIMB 8711 / NCTC 7292 / S-41)Predicted (SEA)174.694
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available