1,3,5-trinitro-2-[2-(2,4,6-trinitrophenyl)ethenyl]benzene (CED0124562)

Record Information
Version1.0
Creation Date2026-08-19 08:13:26 UTC
Update Date2026-08-19 08:13:26 UTC
SynCED IDCED0124562
Secondary Accession Numbers
  • CHEM181861
Identification
Common Name1,3,5-trinitro-2-[2-(2,4,6-trinitrophenyl)ethenyl]benzene
ClassSmall Molecule
Description
1,3,5-trinitro-2-[2-(2,4,6-trinitrophenyl)ethenyl]benzene belongs to the stilbenes, a class of phenylpropanoids and polyketides within the organic compounds. This compound has the chemical formula C14H6N6O12 and an average molecular weight of 450.23 g/mol.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC14H6N6O12
Average Molecular Mass450.230 g/mol
Monoisotopic Mass450.004 g/mol
CAS Registry NumberNot Available
IUPAC NameNot Available
Traditional NameNot Available
SMILESNot Available
InChI IdentifierInChI=1S/C14H6N6O12/c21-15(22)7-3-11(17(25)26)9(12(4-7)18(27)28)1-2-10-13(19(29)30)5-8(16(23)24)6-14(10)20(31)32/h1-6H
InChI KeyYSIBQULRFXITSW-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
CEDs000735Explosives?Explosives are chemical compounds or mixtures designed to undergo rapid decomposition, releasing energy in the form of gas and heat.Defense & military infrastructurePubChem
CEDs000736Fuses?Fuses are safety devices designed to protect electrical circuits by breaking the circuit when excessive current flows through.Electrical & Electronic EquipmentPubChem
Pathways
0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Thioredoxin reductase structureClick to view 3D structureThioredoxin reductaseP61076Plasmodium falciparum 3D7Predicted (SEA)
Prediction Confidence Score
0.441
Applicability Domain
0.441
Statistical Significance
1.00e-05
Supporting Reference Compounds
1
E-value
0.0778492
Endolysin structureClick to view 3D structureEndolysinP00720Enterobacteria phage T4Predicted (SEA)
Prediction Confidence Score
0.345
Applicability Domain
0.345
Statistical Significance
3.10e-04
Supporting Reference Compounds
1
E-value
2.41333
Click to view 3D structurePutative nitroreductaseQ4A0P1Staphylococcus saprophyticus subsp. saprophyticus (strain ATCC 15305 / DSM20229 / NCIMB 8711 / NCTC 7292 / S-41)Predicted (SEA)
Prediction Confidence Score
0.34
Applicability Domain
0.412
Statistical Significance
2.00e-05
Supporting Reference Compounds
2
E-value
0.155698
Catechol O-methyltransferase structureClick to view 3D structureCatechol O-methyltransferaseP22734Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.339
Applicability Domain
0.517
Statistical Significance
3.60e-04
Supporting Reference Compounds
15
E-value
2.80257
Arylsulfatase structureClick to view 3D structureArylsulfataseP51691Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG 12228)Predicted (SEA)
Prediction Confidence Score
0.316
Applicability Domain
0.316
Statistical Significance
5.00e-04
Supporting Reference Compounds
1
E-value
3.89246
Genome polyprotein structureClick to view 3D structureGenome polyproteinP29990dengue virus type 2Predicted (SEA)
Prediction Confidence Score
0.298
Applicability Domain
0.395
Statistical Significance
0.0029
Supporting Reference Compounds
58
E-value
22.9655
Click to view 3D structureCatechol O-methyltransferaseQ99028Sus scrofaPredicted (SEA)
Prediction Confidence Score
0.29
Applicability Domain
0.343
Statistical Significance
2.90e-04
Supporting Reference Compounds
2
E-value
2.25763
Induced myeloid leukemia cell differentiation protein Mcl-1 structureClick to view 3D structureInduced myeloid leukemia cell differentiation protein Mcl-1Q07820HumansPredicted (SEA)
Prediction Confidence Score
0.285
Applicability Domain
0.394
Statistical Significance
0.031
Supporting Reference Compounds
343
E-value
241.488
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)
Prediction Confidence Score
0.28
Applicability Domain
0.355
Statistical Significance
0.0754
Supporting Reference Compounds
472
E-value
586.827
Transthyretin structureClick to view 3D structureTransthyretinP02766HumansPredicted (SEA)
Prediction Confidence Score
0.276
Applicability Domain
0.517
Statistical Significance
0.0068
Supporting Reference Compounds
55
E-value
52.7818
Protein RecA structureClick to view 3D structureProtein RecAP9WHJ3Mycobacterium tuberculosisPredicted (SEA)
Prediction Confidence Score
0.275
Applicability Domain
0.395
Statistical Significance
0.0344
Supporting Reference Compounds
296
E-value
267.801
Prostaglandin G/H synthase 2 structureClick to view 3D structureProstaglandin G/H synthase 2P35354HumansPredicted (SEA)
Prediction Confidence Score
0.266
Applicability Domain
0.333
Statistical Significance
0.049
Supporting Reference Compounds
201
E-value
381.617
Click to view 3D structureGlucose-6-phosphate dehydrogenase-6-phosphogluconolactonaseQ9BHT9Plasmodium bergheiPredicted (SEA)
Prediction Confidence Score
0.265
Applicability Domain
0.333
Statistical Significance
0.0084
Supporting Reference Compounds
105
E-value
65.6269
Click to view 3D structureATP-dependent molecular chaperone HSP82C4YTQ8Candida albicans (strain WO-1) (Yeast)Predicted (SEA)
Prediction Confidence Score
0.263
Applicability Domain
0.3
Statistical Significance
0.0387
Supporting Reference Compounds
205
E-value
301.121
Click to view 3D structurePhosphoethanolamine/phosphocholine phosphataseQ8TCT1HumansPredicted (SEA)
Prediction Confidence Score
0.262
Applicability Domain
0.333
Statistical Significance
8.90e-04
Supporting Reference Compounds
24
E-value
6.92858
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)
Prediction Confidence Score
0.261
Applicability Domain
0.394
Statistical Significance
0.03
Supporting Reference Compounds
128
E-value
233.314
Click to view 3D structureStreptokinase AP10520Streptococcus pyogenes serotype M1Predicted (SEA)
Prediction Confidence Score
0.26
Applicability Domain
0.326
Statistical Significance
0.0942
Supporting Reference Compounds
425
E-value
733.418
Click to view 3D structureModulator of drug activity AQ8X6S1Escherichia coli O157:H7Predicted (SEA)
Prediction Confidence Score
0.256
Applicability Domain
0.268 Low confidence
Statistical Significance
1.80e-04
Supporting Reference Compounds
2
E-value
1.40129
Click to view 3D structureCarboxylesteraseB3TNN2Loxostege sticticalisPredicted (SEA)
Prediction Confidence Score
0.256
Applicability Domain
0.256 Low confidence
Statistical Significance
2.60e-04
Supporting Reference Compounds
1
E-value
2.02408
Click to view 3D structureHeat shock factor protein 1P38532Mus musculusPredicted (SEA)
Prediction Confidence Score
0.251
Applicability Domain
0.275 Low confidence
Statistical Significance
0.068
Supporting Reference Compounds
166
E-value
529.141
G-protein coupled receptor 35 structureClick to view 3D structureG-protein coupled receptor 35Q9HC97HumansPredicted (SEA)
Prediction Confidence Score
0.25
Applicability Domain
0.293 Low confidence
Statistical Significance
0.0306
Supporting Reference Compounds
115
E-value
238.219
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)
Prediction Confidence Score
0.248
Applicability Domain
0.278 Low confidence
Statistical Significance
0.1475
Supporting Reference Compounds
407
E-value
1148.51
Caspase-3 structureClick to view 3D structureCaspase-3P42574HumansPredicted (SEA)
Prediction Confidence Score
0.247
Applicability Domain
0.289 Low confidence
Statistical Significance
0.066
Supporting Reference Compounds
125
E-value
513.727
NH(3)-dependent NAD(+) synthetase structureClick to view 3D structureNH(3)-dependent NAD(+) synthetaseQ81RP3Bacillus anthracisPredicted (SEA)
Prediction Confidence Score
0.245
Applicability Domain
0.245 Low confidence
Statistical Significance
0.0078
Supporting Reference Compounds
1
E-value
61.1116
Click to view 3D structureIntestinal-type alkaline phosphataseP24822Mus musculusPredicted (SEA)
Prediction Confidence Score
0.244
Applicability Domain
0.394
Statistical Significance
0.0091
Supporting Reference Compounds
58
E-value
70.9206
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available