2,5-dihydroxy-3,6-dinitrocyclohexa-2,5-diene-1,4-dione (CED0195070)

Record Information
Version1.0
Creation Date2026-08-23 08:27:21 UTC
Update Date2026-08-23 08:27:21 UTC
Accession NumberCHEM229854
Identification
Common Name2,5-dihydroxy-3,6-dinitrocyclohexa-2,5-diene-1,4-dione
ClassSmall Molecule
Description
2,5-dihydroxy-3,6-dinitrocyclohexa-2,5-diene-1,4-dione belongs to the carbonyl compounds, a subclass of organooxygen compounds within the organic compounds. This organic oxygen compound has the formula C6H2N2O8 and an average molecular weight of 230.09 g/mol.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC6H2N2O8
Average Molecular Mass230.090 g/mol
Monoisotopic Mass229.981 g/mol
CAS Registry Number479-22-1
IUPAC NameNot Available
Traditional NameNot Available
SMILESNot Available
InChI IdentifierInChI=1S/C6H2N2O8/c9-3-1(7(13)14)4(10)6(12)2(5(3)11)8(15)16/h9,12H
InChI KeyFDOKWKTVAJNFLT-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
SpectraNot Available
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
8025.0Log mg/kg[4500:14000]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
181Ballast waterMarine, shipping & aquacultureNot Available
182Bilge waterMarine, shipping & aquacultureNot Available
519ElectrodesElectrical & Electronic EquipmentNot Available
740PaperPaper, pulp & fiber productsNot Available
744Water, Wastewater, & Sewage TreatmentWastewater, sanitation & biosolidsNot 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)2.33548
Click to view 3D structureCatechol O-methyltransferaseQ99028Sus scrofaPredicted (SEA)2.33548
Catechol O-methyltransferase structureClick to view 3D structureCatechol O-methyltransferaseP22734Rattus norvegicusPredicted (SEA)9.73115
Transthyretin structureClick to view 3D structureTransthyretinP02766HumansPredicted (SEA)197.503
G-protein coupled receptor 35 structureClick to view 3D structureG-protein coupled receptor 35Q9HC97HumansPredicted (SEA)888.649
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)2848.27
Glutamate receptor-interacting protein 1 structureClick to view 3D structureGlutamate receptor-interacting protein 1P97879Rattus norvegicusPredicted (SEA)8.01847
Click to view 3D structureATP-dependent molecular chaperone HSP82C4YTQ8Candida albicans (strain WO-1) (Yeast)Predicted (SEA)1909.25
Thioredoxin reductase structureClick to view 3D structureThioredoxin reductaseP61076Plasmodium falciparum 3D7Predicted (SEA)11.9109
Caspase-3 structureClick to view 3D structureCaspase-3P42574HumansPredicted (SEA)1604.55
Protein S100-A4 structureClick to view 3D structureProtein S100-A4P26447HumansPredicted (SEA)26.9358
Arylsulfatase structureClick to view 3D structureArylsulfataseP51691Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG 12228)Predicted (SEA)54.3388
Salicylate synthetase, Irp9 structureClick to view 3D structureSalicylate synthetase, Irp9Q9X9I8Yersinia enterocoliticaPredicted (SEA)18.5281
Genome polyprotein structureClick to view 3D structureGenome polyproteinP29990dengue virus type 2Predicted (SEA)1124.77
Click to view 3D structureIntestinal-type alkaline phosphataseP24822Mus musculusPredicted (SEA)481.809
Protein RecA structureClick to view 3D structureProtein RecAP9WHJ3Mycobacterium tuberculosisPredicted (SEA)3677.36
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)3855.72
Click to view 3D structureMetabotropic glutamate receptor 4Q68EF4Mus musculusPredicted (SEA)44.6855
Induced myeloid leukemia cell differentiation protein Mcl-1 structureClick to view 3D structureInduced myeloid leukemia cell differentiation protein Mcl-1Q07820HumansPredicted (SEA)3804.49
Click to view 3D structureGlucose-6-phosphate dehydrogenase-6-phosphogluconolactonaseQ9BHT9Plasmodium bergheiPredicted (SEA)1708.56
Large T antigen structureClick to view 3D structureLarge T antigenP03070Simian virus 40Predicted (SEA)880.786
Xanthine dehydrogenase/oxidase structureClick to view 3D structureXanthine dehydrogenase/oxidaseP47989HumansPredicted (SEA)362.933
Click to view 3D structurePutative nitroreductaseQ4A0P1Staphylococcus saprophyticus subsp. saprophyticus (strain ATCC 15305 / DSM20229 / NCIMB 8711 / NCTC 7292 / S-41)Predicted (SEA)58.1534
Acetylcholinesterase structureClick to view 3D structureAcetylcholinesteraseP22303HumansPredicted (SEA)5505.42
Cholinesterase structureClick to view 3D structureCholinesteraseP06276HumansPredicted (SEA)4378.08
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available