1,2,3,4,5-pentanitro-6-(2-nitrophenyl)sulfanylbenzene (CED0148772)

Record Information
Version1.0
Creation Date2026-08-18 21:12:33 UTC
Update Date2026-08-18 21:12:33 UTC
SynCED IDCED0148772
Secondary Accession Numbers
  • CHEM169368
Identification
Common Name1,2,3,4,5-pentanitro-6-(2-nitrophenyl)sulfanylbenzene
ClassSmall Molecule
Description
1,2,3,4,5-pentanitro-6-(2-nitrophenyl)sulfanylbenzene belongs to the aryl thioethers, a subclass of thioethers within the organic compounds. This organosulfur compound has the chemical formula C12H4N6O12S and an average molecular weight of 456.26 g/mol. The compound is found in or released from four recorded sources associated with electrical and electronic equipment. These sources include television systems, video games, line transmission systems, and emergency protective devices.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC12H4N6O12S
Average Molecular Mass456.260 g/mol
Monoisotopic Mass455.961 g/mol
CAS Registry Number28930-30-5
IUPAC NameNot Available
Traditional NameNot Available
SMILESNot Available
InChI IdentifierInChI=1S/C12H4N6O12S/c19-13(20)5-3-1-2-4-6(5)31-12-10(17(27)28)8(15(23)24)7(14(21)22)9(16(25)26)11(12)18(29)30/h1-4H
InChI KeyOKWLCUWJPPORKE-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
Toxicity Values
Toxicity ValueOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalToxicity RatingReference
231.0 Log mg/kg [130:410]RatLD50oralpredictedNot AvailableNot Available
Toxicity / Toxin ClassNot Available
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Health Effects
Health EffectRelationshipDirectionDescriptionReference
Exposure Sources
Source IDSourceSectorReference
CEDs000517Electric Switches?Electric switches, integral components in numerous devices, can be a source of synthetic chemical contamination due to the materials and manufacturing processes involved in their production.Electrical & Electronic EquipmentPubChem
CEDs000520Emergency Protective Devices?Emergency protective devices, such as circuit breakers and surge protectors, are essential components in electrical systems designed to prevent damage from overcurrent and surges.Electrical & Electronic EquipmentPubChem
CEDs000525Line Transmission Systems?Line Transmission Systems, commonly used for the distribution of electrical energy, can be a source of synthetic chemical contamination through the insulation materials and coatings utilized in their construction.Electrical & Electronic EquipmentPubChem
CEDs000537Television Systems?Television systems can be a source of synthetic chemical contamination due to the various materials and components used in their manufacture and operation.Electrical & Electronic EquipmentPubChem
CEDs000539Video Games?Video games, through their production and disposal processes, can be a source of synthetic chemical contamination.Electrical & Electronic EquipmentPubChem
CEDs000632Apparel?Apparel production often involves the use of various synthetic chemicals, including dyes, finishing agents, and preservatives.Textiles, leather & furnishingsPubChem
CEDs000642Footwear?Footwear production often involves the use of various synthetic chemicals, such as adhesives, dyes, and treatments, which can contribute to environmental contamination.Textiles, leather & furnishingsPubChem
CEDs000735Explosives?Explosives are chemical compounds or mixtures designed to undergo rapid decomposition, releasing energy in the form of gas and heat.Defense & military infrastructurePubChem
CEDs000737Chemical Igniters?Chemical igniters are substances or devices designed to initiate combustion in various applications, often found in products like lighters, candles, and certain household cleaning agents.Household itemsPubChem
Pathways
0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Cystathionine beta-lyase MetC structureClick to view 3D structureCystathionine beta-lyase MetCP06721Escherichia coli K-12Predicted (SEA)
Prediction Confidence Score
0.298
Applicability Domain
0.298 Low confidence
Statistical Significance
4.70e-04
Supporting Reference Compounds
1
E-value
3.65891
Protein RecA structureClick to view 3D structureProtein RecAP9WHJ3Mycobacterium tuberculosisPredicted (SEA)
Prediction Confidence Score
0.295
Applicability Domain
0.314
Statistical Significance
0.0134
Supporting Reference Compounds
296
E-value
104.24
Toll-like receptor 9 structureClick to view 3D structureToll-like receptor 9Q9NR96HumansPredicted (SEA)
Prediction Confidence Score
0.271
Applicability Domain
0.314
Statistical Significance
0.0108
Supporting Reference Compounds
111
E-value
84.155
Click to view 3D structureAminopeptidase NP15684Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.267
Applicability Domain
0.267 Low confidence
Statistical Significance
5.60e-04
Supporting Reference Compounds
1
E-value
4.35956
Click to view 3D structureATP-dependent molecular chaperone HSP82C4YTQ8Candida albicans (strain WO-1) (Yeast)Predicted (SEA)
Prediction Confidence Score
0.265
Applicability Domain
0.298 Low confidence
Statistical Significance
0.0343
Supporting Reference Compounds
205
E-value
266.867
Click to view 3D structureHeat shock factor protein 1P38532Mus musculusPredicted (SEA)
Prediction Confidence Score
0.256
Applicability Domain
0.295 Low confidence
Statistical Significance
0.0535
Supporting Reference Compounds
166
E-value
416.493
Click to view 3D structureStreptokinase AP10520Streptococcus pyogenes serotype M1Predicted (SEA)
Prediction Confidence Score
0.255
Applicability Domain
0.298 Low confidence
Statistical Significance
0.1131
Supporting Reference Compounds
425
E-value
880.397
Sphingosine 1-phosphate receptor 4 structureClick to view 3D structureSphingosine 1-phosphate receptor 4O95977HumansPredicted (SEA)
Prediction Confidence Score
0.252
Applicability Domain
0.298 Low confidence
Statistical Significance
0.0314
Supporting Reference Compounds
117
E-value
244.758
Click to view 3D structureDNA damage-inducible transcript 3 proteinP35639Mus musculusPredicted (SEA)
Prediction Confidence Score
0.251
Applicability Domain
0.298 Low confidence
Statistical Significance
0.075
Supporting Reference Compounds
226
E-value
583.558
X-box-binding protein 1 structureClick to view 3D structureX-box-binding protein 1P17861HumansPredicted (SEA)
Prediction Confidence Score
0.251
Applicability Domain
0.298 Low confidence
Statistical Significance
0.075
Supporting Reference Compounds
227
E-value
583.713
Endolysin structureClick to view 3D structureEndolysinP00720Enterobacteria phage T4Predicted (SEA)
Prediction Confidence Score
0.25
Applicability Domain
0.25 Low confidence
Statistical Significance
0.0036
Supporting Reference Compounds
1
E-value
28.2593
Type-1 angiotensin II receptor structureClick to view 3D structureType-1 angiotensin II receptorP30556HumansPredicted (SEA)
Prediction Confidence Score
0.248
Applicability Domain
0.265 Low confidence
Statistical Significance
0.0742
Supporting Reference Compounds
141
E-value
577.875
Click to view 3D structureCatechol O-methyltransferaseQ99028Sus scrofaPredicted (SEA)
Prediction Confidence Score
0.247
Applicability Domain
0.262 Low confidence
Statistical Significance
7.50e-04
Supporting Reference Compounds
2
E-value
5.83869
Replicase polyprotein 1ab structureClick to view 3D structureReplicase polyprotein 1abP0DTD1SARS-CoV-2Predicted (SEA)
Prediction Confidence Score
0.244
Applicability Domain
0.34
Statistical Significance
0.074
Supporting Reference Compounds
215
E-value
576.006
Click to view 3D structureBeta LactamaseQ932Y6Pseudomonas aeruginosaPredicted (SEA)
Prediction Confidence Score
0.24
Applicability Domain
0.314
Statistical Significance
0.0427
Supporting Reference Compounds
91
E-value
332.338
Zinc finger protein mex-5 structureClick to view 3D structureZinc finger protein mex-5Q9XUB2Caenorhabditis elegansPredicted (SEA)
Prediction Confidence Score
0.24
Applicability Domain
0.317
Statistical Significance
0.0146
Supporting Reference Compounds
88
E-value
113.504
Protein S100-A4 structureClick to view 3D structureProtein S100-A4P26447HumansPredicted (SEA)
Prediction Confidence Score
0.238
Applicability Domain
0.359
Statistical Significance
0.0015
Supporting Reference Compounds
8
E-value
11.4438
Fatty acid synthase structureClick to view 3D structureFatty acid synthaseP49327HumansPredicted (SEA)
Prediction Confidence Score
0.235
Applicability Domain
0.242 Low confidence
Statistical Significance
0.0769
Supporting Reference Compounds
117
E-value
598.972
Glycogen synthase kinase-3 beta structureClick to view 3D structureGlycogen synthase kinase-3 betaP49841HumansPredicted (SEA)
Prediction Confidence Score
0.235
Applicability Domain
0.259 Low confidence
Statistical Significance
0.5523
Supporting Reference Compounds
1157
E-value
4299.69
Induced myeloid leukemia cell differentiation protein Mcl-1 structureClick to view 3D structureInduced myeloid leukemia cell differentiation protein Mcl-1Q07820HumansPredicted (SEA)
Prediction Confidence Score
0.235
Applicability Domain
0.268 Low confidence
Statistical Significance
0.1666
Supporting Reference Compounds
343
E-value
1297.05
Genome polyprotein structureClick to view 3D structureGenome polyproteinP29990dengue virus type 2Predicted (SEA)
Prediction Confidence Score
0.234
Applicability Domain
0.283 Low confidence
Statistical Significance
0.046
Supporting Reference Compounds
58
E-value
357.873
Catechol O-methyltransferase structureClick to view 3D structureCatechol O-methyltransferaseP22734Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.234
Applicability Domain
0.255 Low confidence
Statistical Significance
0.0037
Supporting Reference Compounds
15
E-value
29.1935
Click to view 3D structurePutative nitroreductaseQ4A0P1Staphylococcus saprophyticus subsp. saprophyticus (strain ATCC 15305 / DSM20229 / NCIMB 8711 / NCTC 7292 / S-41)Predicted (SEA)
Prediction Confidence Score
0.232
Applicability Domain
0.256 Low confidence
Statistical Significance
0.0022
Supporting Reference Compounds
2
E-value
16.9711
Cytochrome P450 3A4 structureClick to view 3D structureCytochrome P450 3A4P08684HumansPredicted (SEA)
Prediction Confidence Score
0.23
Applicability Domain
0.28 Low confidence
Statistical Significance
0.7667
Supporting Reference Compounds
1538
E-value
5968.7
Kappa-type opioid receptor structureClick to view 3D structureKappa-type opioid receptorP41145HumansPredicted (SEA)
Prediction Confidence Score
0.23
Applicability Domain
0.264 Low confidence
Statistical Significance
0.3863
Supporting Reference Compounds
532
E-value
3007.32
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available