2,4-dinitro-n-(propan-2-ylideneamino)aniline (CED0220210)

Record Information
Version1.0
Creation Date2026-08-25 07:48:16 UTC
Update Date2026-08-25 07:48:16 UTC
SynCED IDCED0220210
Secondary Accession Numbers
  • CHEM261690
Identification
Common Name2,4-dinitro-n-(propan-2-ylideneamino)aniline
ClassSmall Molecule
Description
2,4-dinitro-n-(propan-2-ylideneamino)aniline is an organic compound with the formula C9H10N4O4 and an average molecular weight of 238.20 g/mol. 2,4-dinitro-n-(propan-2-ylideneamino)aniline belongs to the nitrobenzenes, a subclass of benzene and substituted derivatives within the organic compounds. This substance is classified as a benzenoid. It has been found in or released from two recorded sources, specifically household cleaning and consumer products, including pipe accessories and other smoking requisites.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC9H10N4O4
Average Molecular Mass238.200 g/mol
Monoisotopic Mass238.070 g/mol
CAS Registry Number1567-89-1
IUPAC NameNot Available
Traditional NameNot Available
SMILESNot Available
InChI IdentifierInChI=1S/C9H10N4O4/c1-6(2)10-11-8-4-3-7(12(14)15)5-9(8)13(16)17/h3-5,11H,1-2H3
InChI KeyYGIXYAIGWMAGIB-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 Effects
  • orange colour ?
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
556.0 Log mg/kg [310:990]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
Click to view 3D structurePutative nitroreductaseQ4A0P1Staphylococcus saprophyticus subsp. saprophyticus (strain ATCC 15305 / DSM20229 / NCIMB 8711 / NCTC 7292 / S-41)Predicted (SEA)
Prediction Confidence Score
0.394
Applicability Domain
0.553
Statistical Significance
1.00e-05
Supporting Reference Compounds
2
E-value
0.0778492
Endolysin structureClick to view 3D structureEndolysinP00720Enterobacteria phage T4Predicted (SEA)
Prediction Confidence Score
0.351
Applicability Domain
0.351
Statistical Significance
2.50e-04
Supporting Reference Compounds
1
E-value
1.94623
Small ubiquitin-related modifier 1 structureClick to view 3D structureSmall ubiquitin-related modifier 1P63165HumansPredicted (SEA)
Prediction Confidence Score
0.333
Applicability Domain
0.446
Statistical Significance
9.50e-04
Supporting Reference Compounds
95
E-value
7.39568
Click to view 3D structureATP-dependent molecular chaperone HSP82C4YTQ8Candida albicans (strain WO-1) (Yeast)Predicted (SEA)
Prediction Confidence Score
0.326
Applicability Domain
0.373
Statistical Significance
0.0039
Supporting Reference Compounds
205
E-value
30.3612
Genome polyprotein structureClick to view 3D structureGenome polyproteinP29990dengue virus type 2Predicted (SEA)
Prediction Confidence Score
0.314
Applicability Domain
0.357
Statistical Significance
0.0015
Supporting Reference Compounds
58
E-value
11.8331
Induced myeloid leukemia cell differentiation protein Mcl-1 structureClick to view 3D structureInduced myeloid leukemia cell differentiation protein Mcl-1Q07820HumansPredicted (SEA)
Prediction Confidence Score
0.313
Applicability Domain
0.333
Statistical Significance
0.0142
Supporting Reference Compounds
343
E-value
110.234
Dual specificity protein phosphatase 3 structureClick to view 3D structureDual specificity protein phosphatase 3P51452HumansPredicted (SEA)
Prediction Confidence Score
0.306
Applicability Domain
0.347
Statistical Significance
0.0042
Supporting Reference Compounds
147
E-value
32.6188
Thioredoxin reductase structureClick to view 3D structureThioredoxin reductaseP61076Plasmodium falciparum 3D7Predicted (SEA)
Prediction Confidence Score
0.304
Applicability Domain
0.304
Statistical Significance
1.00e-04
Supporting Reference Compounds
1
E-value
0.778492
Tyrosine-protein phosphatase non-receptor type 11 structureClick to view 3D structureTyrosine-protein phosphatase non-receptor type 11Q06124HumansPredicted (SEA)
Prediction Confidence Score
0.303
Applicability Domain
0.347
Statistical Significance
0.0049
Supporting Reference Compounds
109
E-value
37.9126
Prostaglandin G/H synthase 2 structureClick to view 3D structureProstaglandin G/H synthase 2P35354HumansPredicted (SEA)
Prediction Confidence Score
0.302
Applicability Domain
0.346
Statistical Significance
0.0155
Supporting Reference Compounds
201
E-value
120.433
Click to view 3D structureGlucose-6-phosphate dehydrogenase-6-phosphogluconolactonaseQ9BHT9Plasmodium bergheiPredicted (SEA)
Prediction Confidence Score
0.299
Applicability Domain
0.357
Statistical Significance
0.0022
Supporting Reference Compounds
105
E-value
16.8933
Click to view 3D structureSentrin-specific protease 6Q9GZR1HumansPredicted (SEA)
Prediction Confidence Score
0.299
Applicability Domain
0.317
Statistical Significance
0.0031
Supporting Reference Compounds
93
E-value
23.8997
Sentrin-specific protease 7 structureClick to view 3D structureSentrin-specific protease 7Q9BQF6HumansPredicted (SEA)
Prediction Confidence Score
0.299
Applicability Domain
0.317
Statistical Significance
0.0122
Supporting Reference Compounds
118
E-value
95.2096
Click to view 3D structureNonstructural protein 1Q194T2Influenza A virusPredicted (SEA)
Prediction Confidence Score
0.298
Applicability Domain
0.321
Statistical Significance
0.0037
Supporting Reference Compounds
104
E-value
28.8042
Click to view 3D structureStreptokinase AP10520Streptococcus pyogenes serotype M1Predicted (SEA)
Prediction Confidence Score
0.293
Applicability Domain
0.316
Statistical Significance
0.0269
Supporting Reference Compounds
425
E-value
209.337
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
0.291
Applicability Domain
0.357
Statistical Significance
0.0036
Supporting Reference Compounds
108
E-value
27.7143
Caspase-3 structureClick to view 3D structureCaspase-3P42574HumansPredicted (SEA)
Prediction Confidence Score
0.291
Applicability Domain
0.319
Statistical Significance
0.0158
Supporting Reference Compounds
125
E-value
122.924
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)
Prediction Confidence Score
0.287
Applicability Domain
0.306
Statistical Significance
0.0624
Supporting Reference Compounds
472
E-value
485.857
Catechol O-methyltransferase structureClick to view 3D structureCatechol O-methyltransferaseP22734Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.285
Applicability Domain
0.375
Statistical Significance
0.0011
Supporting Reference Compounds
15
E-value
8.25202
Sentrin-specific protease 8 structureClick to view 3D structureSentrin-specific protease 8Q96LD8HumansPredicted (SEA)
Prediction Confidence Score
0.284
Applicability Domain
0.317
Statistical Significance
0.0044
Supporting Reference Compounds
104
E-value
34.1758
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
0.284
Applicability Domain
0.347
Statistical Significance
0.0127
Supporting Reference Compounds
128
E-value
99.1799
DNA (cytosine-5)-methyltransferase 1 structureClick to view 3D structureDNA (cytosine-5)-methyltransferase 1P26358HumansPredicted (SEA)
Prediction Confidence Score
0.28
Applicability Domain
0.309
Statistical Significance
0.0123
Supporting Reference Compounds
116
E-value
95.5988
Tyrosine-protein phosphatase non-receptor type 5 structureClick to view 3D structureTyrosine-protein phosphatase non-receptor type 5P54829HumansPredicted (SEA)
Prediction Confidence Score
0.277
Applicability Domain
0.347
Statistical Significance
0.0021
Supporting Reference Compounds
31
E-value
16.0369
Aldo-keto reductase family 1 member C3 structureClick to view 3D structureAldo-keto reductase family 1 member C3P42330HumansPredicted (SEA)
Prediction Confidence Score
0.277
Applicability Domain
0.321
Statistical Significance
0.0137
Supporting Reference Compounds
57
E-value
106.342
Aldo-keto reductase family 1 member C2 structureClick to view 3D structureAldo-keto reductase family 1 member C2P52895HumansPredicted (SEA)
Prediction Confidence Score
0.274
Applicability Domain
0.321
Statistical Significance
0.0123
Supporting Reference Compounds
40
E-value
95.4431
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available