(2,4,6-trinitrophenyl)methanamine (CED0312390)

Record Information
Version1.0
Creation Date2026-09-01 11:29:35 UTC
Update Date2026-09-01 11:29:35 UTC
SynCED IDCED0312390
Secondary Accession Numbers
  • CHEM358208
Identification
Common Name(2,4,6-trinitrophenyl)methanamine
ClassSmall Molecule
Description
(2,4,6-trinitrophenyl)methanamine is a chemical compound with the formula C7H6N4O6. It has an average molecular weight of 242.15 g/mol.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC7H6N4O6
Average Molecular MassNot Available
Monoisotopic Mass242.029 g/mol
CAS Registry Number73728-70-8
IUPAC NameNot Available
Traditional NameNot Available
SMILESC1=C(C=C(C(=C1[N+](=O)[O-])CN)[N+](=O)[O-])[N+](=O)[O-]
InChI IdentifierInChI=1S/C7H6N4O6/c8-3-5-6(10(14)15)1-4(9(12)13)2-7(5)11(16)17/h1-2H,3,8H2
InChI KeyJUKFDOUPBXLRHV-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
222.0 Log mg/kg [120:390]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
CEDs000592Marine Propulsion Or Steering?Marine propulsion and steering systems often rely on various synthetic chemicals, including lubricants, fuels, and hydraulic fluids.Marine, shipping & aquaculturePubChem
CEDs000696Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.Industrial manufacturing & chemical processingPubChem
CEDs000697Submarines?Submarines, while essential for military and research purposes, can be a source of synthetic chemical contamination due to their use of various industrial chemicals.Marine, shipping & aquaculturePubChem
CEDs000735Explosives?Explosives are chemical compounds or mixtures designed to undergo rapid decomposition, releasing energy in the form of gas and heat.Defense & military infrastructurePubChem
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
0.417
Applicability Domain
0.417
Statistical Significance
2.00e-05
Supporting Reference Compounds
1
E-value
0.155698
Click to view 3D structurePutative nitroreductaseQ4A0P1Staphylococcus saprophyticus subsp. saprophyticus (strain ATCC 15305 / DSM20229 / NCIMB 8711 / NCTC 7292 / S-41)Predicted (SEA)
Prediction Confidence Score
0.357
Applicability Domain
0.429
Statistical Significance
2.00e-05
Supporting Reference Compounds
2
E-value
0.155698
Endolysin structureClick to view 3D structureEndolysinP00720Enterobacteria phage T4Predicted (SEA)
Prediction Confidence Score
0.323
Applicability Domain
0.323
Statistical Significance
6.30e-04
Supporting Reference Compounds
1
E-value
4.9045
Arylsulfatase structureClick to view 3D structureArylsulfataseP51691Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG 12228)Predicted (SEA)
Prediction Confidence Score
0.3
Applicability Domain
0.3
Statistical Significance
8.60e-04
Supporting Reference Compounds
1
E-value
6.69503
Catechol O-methyltransferase structureClick to view 3D structureCatechol O-methyltransferaseP22734Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.298
Applicability Domain
0.484
Statistical Significance
7.20e-04
Supporting Reference Compounds
15
E-value
5.60514
Click to view 3D structureModulator of drug activity AQ8X6S1Escherichia coli O157:H7Predicted (SEA)
Prediction Confidence Score
0.287
Applicability Domain
0.289 Low confidence
Statistical Significance
4.00e-05
Supporting Reference Compounds
2
E-value
0.311397
Genome polyprotein structureClick to view 3D structureGenome polyproteinP29990dengue virus type 2Predicted (SEA)
Prediction Confidence Score
0.276
Applicability Domain
0.375
Statistical Significance
0.0079
Supporting Reference Compounds
58
E-value
61.1895
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)
Prediction Confidence Score
0.272
Applicability Domain
0.333
Statistical Significance
0.0929
Supporting Reference Compounds
472
E-value
723.141
Cystathionine beta-lyase MetC structureClick to view 3D structureCystathionine beta-lyase MetCP06721Escherichia coli K-12Predicted (SEA)
Prediction Confidence Score
0.267
Applicability Domain
0.267 Low confidence
Statistical Significance
0.0011
Supporting Reference Compounds
1
E-value
8.56341
Protein RecA structureClick to view 3D structureProtein RecAP9WHJ3Mycobacterium tuberculosisPredicted (SEA)
Prediction Confidence Score
0.26
Applicability Domain
0.375
Statistical Significance
0.0659
Supporting Reference Compounds
296
E-value
512.793
Click to view 3D structurePhosphoethanolamine/phosphocholine phosphataseQ8TCT1HumansPredicted (SEA)
Prediction Confidence Score
0.257
Applicability Domain
0.319
Statistical Significance
0.001
Supporting Reference Compounds
24
E-value
8.01847
Transthyretin structureClick to view 3D structureTransthyretinP02766HumansPredicted (SEA)
Prediction Confidence Score
0.257
Applicability Domain
0.484
Statistical Significance
0.0114
Supporting Reference Compounds
55
E-value
88.6703
Click to view 3D structureATP-dependent molecular chaperone HSP82C4YTQ8Candida albicans (strain WO-1) (Yeast)Predicted (SEA)
Prediction Confidence Score
0.253
Applicability Domain
0.286 Low confidence
Statistical Significance
0.0587
Supporting Reference Compounds
205
E-value
457.364
Carbonic anhydrase 9 structureClick to view 3D structureCarbonic anhydrase 9Q16790HumansPredicted (SEA)
Prediction Confidence Score
0.247
Applicability Domain
0.275 Low confidence
Statistical Significance
0.1464
Supporting Reference Compounds
372
E-value
1139.95
Carbonic anhydrase 12 structureClick to view 3D structureCarbonic anhydrase 12O43570HumansPredicted (SEA)
Prediction Confidence Score
0.247
Applicability Domain
0.275 Low confidence
Statistical Significance
0.1313
Supporting Reference Compounds
332
E-value
1022.08
Induced myeloid leukemia cell differentiation protein Mcl-1 structureClick to view 3D structureInduced myeloid leukemia cell differentiation protein Mcl-1Q07820HumansPredicted (SEA)
Prediction Confidence Score
0.245
Applicability Domain
0.297 Low confidence
Statistical Significance
0.1206
Supporting Reference Compounds
343
E-value
938.706
Click to view 3D structureCarboxylesteraseB3TNN2Loxostege sticticalisPredicted (SEA)
Prediction Confidence Score
0.244
Applicability Domain
0.244 Low confidence
Statistical Significance
4.50e-04
Supporting Reference Compounds
1
E-value
3.50322
Click to view 3D structureStreptokinase AP10520Streptococcus pyogenes serotype M1Predicted (SEA)
Prediction Confidence Score
0.244
Applicability Domain
0.34
Statistical Significance
0.1679
Supporting Reference Compounds
425
E-value
1307.4
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)
Prediction Confidence Score
0.243
Applicability Domain
0.263 Low confidence
Statistical Significance
0.1697
Supporting Reference Compounds
407
E-value
1320.79
Click to view 3D structureCatechol O-methyltransferaseQ99028Sus scrofaPredicted (SEA)
Prediction Confidence Score
0.242
Applicability Domain
0.289 Low confidence
Statistical Significance
8.50e-04
Supporting Reference Compounds
2
E-value
6.61718
Caspase-3 structureClick to view 3D structureCaspase-3P42574HumansPredicted (SEA)
Prediction Confidence Score
0.241
Applicability Domain
0.275 Low confidence
Statistical Significance
0.081
Supporting Reference Compounds
125
E-value
630.89
Fatty acid synthase structureClick to view 3D structureFatty acid synthaseP49327HumansPredicted (SEA)
Prediction Confidence Score
0.24
Applicability Domain
0.259 Low confidence
Statistical Significance
0.0623
Supporting Reference Compounds
117
E-value
485.001
Metabotropic glutamate receptor 4 structureClick to view 3D structureMetabotropic glutamate receptor 4Q14833HumansPredicted (SEA)
Prediction Confidence Score
0.238
Applicability Domain
0.292 Low confidence
Statistical Significance
0.0468
Supporting Reference Compounds
69
E-value
364.412
Alpha-2A adrenergic receptor structureClick to view 3D structureAlpha-2A adrenergic receptorP08913HumansPredicted (SEA)
Prediction Confidence Score
0.236
Applicability Domain
0.289 Low confidence
Statistical Significance
0.2594
Supporting Reference Compounds
487
E-value
2019.49
Click to view 3D structureGlucose-6-phosphate dehydrogenase-6-phosphogluconolactonaseQ9BHT9Plasmodium bergheiPredicted (SEA)
Prediction Confidence Score
0.236
Applicability Domain
0.314
Statistical Significance
0.0379
Supporting Reference Compounds
105
E-value
295.204
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available