Picryl sulfone (CED0006934)

Record Information
Version1.0
Creation Date2026-04-03 12:02:29 UTC
Update Date2026-08-18 21:12:34 UTC
Accession NumberCHEM064168
Identification
Common NamePicryl sulfone
ClassSmall Molecule
Description
Picryl sulfone belongs to the nitrobenzenes, a subclass of benzene and substituted derivatives within the organic compounds. This benzenoid compound has the formula C12H4N6O14S1 and an average molecular weight of 488.25 g/mol.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC12H4N6O14S1
Average Molecular Mass488.250 g/mol
Monoisotopic Mass487.951 g/mol
CAS Registry Number10580-80-0
IUPAC NameNot Available
Traditional NameNot Available
SMILES[O-][N+](=O)C1=CC(=C(C(=C1)[N+]([O-])=O)S(=O)(=O)C1=C(C=C(C=C1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O
InChI IdentifierInChI=1S/C12H4N6O14S/c19-13(20)5-1-7(15(23)24)11(8(2-5)16(25)26)33(31,32)12-9(17(27)28)3-6(14(21)22)4-10(12)18(29)30/h1-4H
InChI KeyLBSKWFDEDNVDAU-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as nitrobenzenes. Nitrobenzenes are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassNitrobenzenes
Direct ParentNitrobenzenes
Alternative Parents
Substituents
  • Nitrobenzene
  • Benzenesulfonyl group
  • Nitroaromatic compound
  • Sulfone
  • Sulfonyl
  • C-nitro compound
  • Organic nitro compound
  • Organic oxoazanium
  • Allyl-type 1,3-dipolar organic compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic 1,3-dipolar compound
  • Organic oxide
  • Organopnictogen compound
  • Organosulfur compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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 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
633.0Log mg/kg[360:1100]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureThioredoxin reductaseP61076Plasmodium falciparum 3D7Predicted (SEA)0.155698
Arylsulfatase structureClick to view 3D structureArylsulfataseP51691Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG 12228)Predicted (SEA)1.55698
Endolysin structureClick to view 3D structureEndolysinP00720Enterobacteria phage T4Predicted (SEA)3.73676
Click to view 3D structurePutative nitroreductaseQ4A0P1Staphylococcus saprophyticus subsp. saprophyticus (strain ATCC 15305 / DSM20229 / NCIMB 8711 / NCTC 7292 / S-41)Predicted (SEA)0.155698
Click to view 3D structureCatechol O-methyltransferaseP22734Rattus norvegicusPredicted (SEA)4.28171
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)428.249
Click to view 3D structureGenome polyproteinP29990dengue virus type 2Predicted (SEA)30.7504
Induced myeloid leukemia cell differentiation protein Mcl-1 structureClick to view 3D structureInduced myeloid leukemia cell differentiation protein Mcl-1Q07820HumansPredicted (SEA)320.427
Click to view 3D structureProtein RecAP9WHJ3Mycobacterium tuberculosisPredicted (SEA)271.149
Prostaglandin G/H synthase 2 structureClick to view 3D structureProstaglandin G/H synthase 2P35354HumansPredicted (SEA)350.01
Click to view 3D structureNH(3)-dependent NAD(+) synthetaseQ81RP3Bacillus anthracisPredicted (SEA)36.9005
Click to view 3D structureCarbonic anhydrase 5A, mitochondrialP35218HumansPredicted (SEA)309.996
Caspase-3 structureClick to view 3D structureCaspase-3P42574HumansPredicted (SEA)273.874
Transthyretin structureClick to view 3D structureTransthyretinP02766HumansPredicted (SEA)73.0226
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)795.385
Click to view 3D structurePhosphoethanolamine/phosphocholine phosphataseQ8TCT1HumansPredicted (SEA)7.31783
Click to view 3D structureGlucose-6-phosphate dehydrogenase-6-phosphogluconolactonaseQ9BHT9Plasmodium bergheiPredicted (SEA)119.109
Click to view 3D structureATP-dependent molecular chaperone HSP82C4YTQ8Candida albicans (strain WO-1) (Yeast)Predicted (SEA)447.01
Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 structureClick to view 3D structureCarboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1Q9GZU7HumansPredicted (SEA)343.393
Click to view 3D structureModulator of drug activity AQ8X6S1Escherichia coli O157:H7Predicted (SEA)1.79053
Click to view 3D structureCarboxylesteraseB3TNN2Loxostege sticticalisPredicted (SEA)2.88042
Carbonic anhydrase 9 structureClick to view 3D structureCarbonic anhydrase 9Q16790HumansPredicted (SEA)1051.51
Carbonic anhydrase 12 structureClick to view 3D structureCarbonic anhydrase 12O43570HumansPredicted (SEA)939.718
Click to view 3D structureCatechol O-methyltransferaseQ99028Sus scrofaPredicted (SEA)5.68299
Click to view 3D structureStreptokinase AP10520Streptococcus pyogenes serotype M1Predicted (SEA)1113.32
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 ID82740
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References