2,4-dinitro-n-(prop-2-enylideneamino)aniline (CED0227851)

Record Information
Version1.0
Creation Date2026-08-25 22:05:10 UTC
Update Date2026-08-25 22:05:10 UTC
SynCED IDCED0227851
Secondary Accession Numbers
  • CHEM271084
Identification
Common Name2,4-dinitro-n-(prop-2-enylideneamino)aniline
ClassSmall Molecule
Description
2,4-dinitro-n-(prop-2-enylideneamino)aniline is an organic compound with the formula C9H8N4O4 and an average molecular weight of 236.18 g/mol. 2,4-dinitro-n-(prop-2-enylideneamino)aniline belongs to the nitrobenzenes, a subclass of benzene and substituted derivatives within the organic compounds. This benzenoid substance has been identified in or released from two recorded sources: household cleaning and consumer products, specifically pipe accessories and other smoking requisites.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC9H8N4O4
Average Molecular Mass236.180 g/mol
Monoisotopic Mass236.055 g/mol
CAS Registry Number888-54-0
IUPAC NameNot Available
Traditional NameNot Available
SMILESNot Available
InChI IdentifierInChI=1S/C9H8N4O4/c1-2-5-10-11-8-4-3-7(12(14)15)6-9(8)13(16)17/h2-6,11H,1H2/b10-5+
InChI KeyJJPZHGIYUVFTGG-BJMVGYQFSA-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
787.0 Log mg/kg [440:1400]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
CEDs000518Electrically Stimulated Smoking Devices?Electrically stimulated smoking devices, commonly known as e-cigarettes or vape pens, utilize electrical components to heat a liquid solution, often containing nicotine, flavorings, and other additives, to produce an aerosol for inhalation.Electrical & Electronic EquipmentPubChem
CEDs000560Other Smoking Requisites?Other smoking requisites, including items such as lighters, matches, and rolling papers, can introduce synthetic chemical contamination through various components and additives.Household cleaning & consumer productsPubChem
CEDs000562Pipe Accessories?Pipe accessories, such as fittings, connectors, and seals, are components used in plumbing systems to facilitate the flow of liquids and gases.Household cleaning & consumer productsPubChem
CEDs000569Tobacco Smoke Filters?Tobacco smoke filters are designed to reduce the inhalation of harmful substances in cigarette smoke, including tar and other particulate matter.Household cleaning & consumer productsPubChem
Pathways
0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Genome polyprotein structureClick to view 3D structureGenome polyproteinP29990dengue virus type 2Predicted (SEA)
Prediction Confidence Score
0.306
Applicability Domain
0.393
Statistical Significance
0.0021
Supporting Reference Compounds
58
E-value
16.3483
Click to view 3D structureATP-dependent molecular chaperone HSP82C4YTQ8Candida albicans (strain WO-1) (Yeast)Predicted (SEA)
Prediction Confidence Score
0.306
Applicability Domain
0.348
Statistical Significance
0.0069
Supporting Reference Compounds
205
E-value
53.4824
Click to view 3D structureGlucose-6-phosphate dehydrogenase-6-phosphogluconolactonaseQ9BHT9Plasmodium bergheiPredicted (SEA)
Prediction Confidence Score
0.305
Applicability Domain
0.393
Statistical Significance
0.0018
Supporting Reference Compounds
105
E-value
13.7793
Click to view 3D structureNonstructural protein 1Q194T2Influenza A virusPredicted (SEA)
Prediction Confidence Score
0.304
Applicability Domain
0.333
Statistical Significance
0.0033
Supporting Reference Compounds
104
E-value
25.6902
Endolysin structureClick to view 3D structureEndolysinP00720Enterobacteria phage T4Predicted (SEA)
Prediction Confidence Score
0.3
Applicability Domain
0.3
Statistical Significance
0.0011
Supporting Reference Compounds
1
E-value
8.87481
Sentrin-specific protease 7 structureClick to view 3D structureSentrin-specific protease 7Q9BQF6HumansPredicted (SEA)
Prediction Confidence Score
0.292
Applicability Domain
0.345
Statistical Significance
0.0151
Supporting Reference Compounds
118
E-value
117.397
Thioredoxin reductase structureClick to view 3D structureThioredoxin reductaseP61076Plasmodium falciparum 3D7Predicted (SEA)
Prediction Confidence Score
0.292
Applicability Domain
0.292 Low confidence
Statistical Significance
1.30e-04
Supporting Reference Compounds
1
E-value
1.01204
Dual specificity protein phosphatase 3 structureClick to view 3D structureDual specificity protein phosphatase 3P51452HumansPredicted (SEA)
Prediction Confidence Score
0.29
Applicability Domain
0.319
Statistical Significance
0.0072
Supporting Reference Compounds
147
E-value
56.285
Protein Tat structureClick to view 3D structureProtein TatP04608Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)Predicted (SEA)
Prediction Confidence Score
0.289
Applicability Domain
0.393
Statistical Significance
0.0037
Supporting Reference Compounds
108
E-value
28.6485
Click to view 3D structureStreptokinase AP10520Streptococcus pyogenes serotype M1Predicted (SEA)
Prediction Confidence Score
0.288
Applicability Domain
0.328
Statistical Significance
0.0328
Supporting Reference Compounds
425
E-value
255.112
Tyrosine-protein phosphatase non-receptor type 11 structureClick to view 3D structureTyrosine-protein phosphatase non-receptor type 11Q06124HumansPredicted (SEA)
Prediction Confidence Score
0.286
Applicability Domain
0.319
Statistical Significance
0.0082
Supporting Reference Compounds
109
E-value
63.6028
Click to view 3D structureSentrin-specific protease 6Q9GZR1HumansPredicted (SEA)
Prediction Confidence Score
0.285
Applicability Domain
0.345
Statistical Significance
0.0058
Supporting Reference Compounds
93
E-value
44.9968
Tyrosine-protein phosphatase non-receptor type 5 structureClick to view 3D structureTyrosine-protein phosphatase non-receptor type 5P54829HumansPredicted (SEA)
Prediction Confidence Score
0.278
Applicability Domain
0.319
Statistical Significance
0.002
Supporting Reference Compounds
31
E-value
15.4141
Prostaglandin G/H synthase 2 structureClick to view 3D structureProstaglandin G/H synthase 2P35354HumansPredicted (SEA)
Prediction Confidence Score
0.276
Applicability Domain
0.309
Statistical Significance
0.0334
Supporting Reference Compounds
201
E-value
260.016
DNA (cytosine-5)-methyltransferase 1 structureClick to view 3D structureDNA (cytosine-5)-methyltransferase 1P26358HumansPredicted (SEA)
Prediction Confidence Score
0.276
Applicability Domain
0.319
Statistical Significance
0.0137
Supporting Reference Compounds
116
E-value
107.043
Induced myeloid leukemia cell differentiation protein Mcl-1 structureClick to view 3D structureInduced myeloid leukemia cell differentiation protein Mcl-1Q07820HumansPredicted (SEA)
Prediction Confidence Score
0.276
Applicability Domain
0.348
Statistical Significance
0.0411
Supporting Reference Compounds
343
E-value
320.194
Sentrin-specific protease 8 structureClick to view 3D structureSentrin-specific protease 8Q96LD8HumansPredicted (SEA)
Prediction Confidence Score
0.275
Applicability Domain
0.345
Statistical Significance
0.0065
Supporting Reference Compounds
104
E-value
50.6798
Caspase-3 structureClick to view 3D structureCaspase-3P42574HumansPredicted (SEA)
Prediction Confidence Score
0.267
Applicability Domain
0.292 Low confidence
Statistical Significance
0.0333
Supporting Reference Compounds
125
E-value
259.238
Arylsulfatase structureClick to view 3D structureArylsulfataseP51691Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG 12228)Predicted (SEA)
Prediction Confidence Score
0.26
Applicability Domain
0.26 Low confidence
Statistical Significance
0.0023
Supporting Reference Compounds
1
E-value
17.7496
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
0.26
Applicability Domain
0.308
Statistical Significance
0.0315
Supporting Reference Compounds
128
E-value
244.914
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)
Prediction Confidence Score
0.256
Applicability Domain
0.279 Low confidence
Statistical Significance
0.1424
Supporting Reference Compounds
472
E-value
1108.96
Small ubiquitin-related modifier 2 structureClick to view 3D structureSmall ubiquitin-related modifier 2P61956HumansPredicted (SEA)
Prediction Confidence Score
0.256
Applicability Domain
0.319
Statistical Significance
0.0022
Supporting Reference Compounds
23
E-value
16.8933
Signal transducer and activator of transcription 3 structureClick to view 3D structureSignal transducer and activator of transcription 3P40763HumansPredicted (SEA)
Prediction Confidence Score
0.252
Applicability Domain
0.304
Statistical Significance
0.0258
Supporting Reference Compounds
93
E-value
201.24
Click to view 3D structurePutative nitroreductaseQ4A0P1Staphylococcus saprophyticus subsp. saprophyticus (strain ATCC 15305 / DSM20229 / NCIMB 8711 / NCTC 7292 / S-41)Predicted (SEA)
Prediction Confidence Score
0.364
Applicability Domain
0.525
Statistical Significance
2.00e-05
Supporting Reference Compounds
2
E-value
0.155698
Small ubiquitin-related modifier 1 structureClick to view 3D structureSmall ubiquitin-related modifier 1P63165HumansPredicted (SEA)
Prediction Confidence Score
0.331
Applicability Domain
0.482
Statistical Significance
0.001
Supporting Reference Compounds
95
E-value
8.01847
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available