Propanenitrile, 3-[methyl[4-[(4-nitrophenyl)azo]phenyl]amino]- (CED0090621)

Record Information
Version1.0
Creation Date2026-04-03 22:11:42 UTC
Update Date2026-08-28 17:59:33 UTC
SynCED IDCED0090621
Secondary Accession Numbers
  • CHEM068382
Identification
Common NamePropanenitrile, 3-[methyl[4-[(4-nitrophenyl)azo]phenyl]amino]-
ClassSmall Molecule
Description
Propanenitrile, 3-[methyl[4-[(4-nitrophenyl)azo]phenyl]amino]- belongs to the azobenzenes, a class of organoheterocyclic compounds within the organic compounds. It has the chemical formula C16H15N5O2 and an average molecular weight of 309.33 g/mol.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC16H15N5O2
Average Molecular Mass309.329 g/mol
Monoisotopic Mass309.123 g/mol
CAS Registry Number31464-38-7
IUPAC NameNot Available
Traditional NameNot Available
SMILESCN(CCC#N)C1=CC=C(C=C1)N=NC1=CC=C(C=C1)[N+]([O-])=O
InChI IdentifierInChI=1S/C16H15N5O2/c1-20(12-2-11-17)15-7-3-13(4-8-15)18-19-14-5-9-16(10-6-14)21(22)23/h3-10H,2,12H2,1H3/b19-18+
InChI KeyGYBDRUAPPXYFAN-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
2251.0 Log mg/kg [1300:4000]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
CEDs000633Azo Dyes?Azo dyes are synthetic organic compounds characterized by the presence of one or more azo groups (-N=N-), which are widely used for coloring textiles, leather, and furnishings.Textiles, leather & furnishingsPubChem
CEDs000648Nitro Dyes?Nitro dyes are synthetic colorants that contain nitro groups (-NO2) in their chemical structure.Textiles, leather & furnishingsPubChem
Pathways
0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Endolysin structureClick to view 3D structureEndolysinP00720Enterobacteria phage T4Predicted (SEA)
Prediction Confidence Score
0.31
Applicability Domain
0.31
Statistical Significance
8.20e-04
Supporting Reference Compounds
1
E-value
6.38364
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)
Prediction Confidence Score
0.304
Applicability Domain
0.345
Statistical Significance
0.0419
Supporting Reference Compounds
472
E-value
326.577
Carbonic anhydrase 12 structureClick to view 3D structureCarbonic anhydrase 12O43570HumansPredicted (SEA)
Prediction Confidence Score
0.278
Applicability Domain
0.345
Statistical Significance
0.0546
Supporting Reference Compounds
332
E-value
425.135
Carbonic anhydrase 9 structureClick to view 3D structureCarbonic anhydrase 9Q16790HumansPredicted (SEA)
Prediction Confidence Score
0.268
Applicability Domain
0.345
Statistical Significance
0.0799
Supporting Reference Compounds
372
E-value
622.093
Folliculin-interacting protein 1 structureClick to view 3D structureFolliculin-interacting protein 1Q8TF40HumansPredicted (SEA)
Prediction Confidence Score
0.262
Applicability Domain
0.262 Low confidence
Statistical Significance
4.00e-04
Supporting Reference Compounds
1
E-value
3.11397
Fatty acid synthase structureClick to view 3D structureFatty acid synthaseP49327HumansPredicted (SEA)
Prediction Confidence Score
0.258
Applicability Domain
0.299 Low confidence
Statistical Significance
0.028
Supporting Reference Compounds
117
E-value
218.289
Click to view 3D structureATP-dependent molecular chaperone HSP82C4YTQ8Candida albicans (strain WO-1) (Yeast)Predicted (SEA)
Prediction Confidence Score
0.243
Applicability Domain
0.271 Low confidence
Statistical Significance
0.0902
Supporting Reference Compounds
205
E-value
702.044
Induced myeloid leukemia cell differentiation protein Mcl-1 structureClick to view 3D structureInduced myeloid leukemia cell differentiation protein Mcl-1Q07820HumansPredicted (SEA)
Prediction Confidence Score
0.239
Applicability Domain
0.265 Low confidence
Statistical Significance
0.1473
Supporting Reference Compounds
343
E-value
1147.03
Glycogen synthase kinase-3 beta structureClick to view 3D structureGlycogen synthase kinase-3 betaP49841HumansPredicted (SEA)
Prediction Confidence Score
0.235
Applicability Domain
0.297 Low confidence
Statistical Significance
0.5617
Supporting Reference Compounds
1157
E-value
4372.87
Acetylcholinesterase structureClick to view 3D structureAcetylcholinesteraseP22303HumansPredicted (SEA)
Prediction Confidence Score
0.234
Applicability Domain
0.288 Low confidence
Statistical Significance
0.2707
Supporting Reference Compounds
406
E-value
2107.61
Beta-carbonic anhydrase 1 structureClick to view 3D structureBeta-carbonic anhydrase 1P9WPJ7Mycobacterium tuberculosisPredicted (SEA)
Prediction Confidence Score
0.234
Applicability Domain
0.333
Statistical Significance
0.03
Supporting Reference Compounds
55
E-value
233.548
Receptor-type tyrosine-protein kinase FLT3 structureClick to view 3D structureReceptor-type tyrosine-protein kinase FLT3P36888HumansPredicted (SEA)
Prediction Confidence Score
0.23
Applicability Domain
0.297 Low confidence
Statistical Significance
0.6084
Supporting Reference Compounds
1274
E-value
4736.74
Toll-like receptor 9 structureClick to view 3D structureToll-like receptor 9Q9NR96HumansPredicted (SEA)
Prediction Confidence Score
0.229
Applicability Domain
0.244 Low confidence
Statistical Significance
0.0759
Supporting Reference Compounds
111
E-value
590.953
High affinity choline transporter 1 structureClick to view 3D structureHigh affinity choline transporter 1Q9GZV3HumansPredicted (SEA)
Prediction Confidence Score
0.229
Applicability Domain
0.292 Low confidence
Statistical Significance
0.0514
Supporting Reference Compounds
75
E-value
399.989
Caspase-3 structureClick to view 3D structureCaspase-3P42574HumansPredicted (SEA)
Prediction Confidence Score
0.229
Applicability Domain
0.246 Low confidence
Statistical Significance
0.1289
Supporting Reference Compounds
125
E-value
1003.79
Click to view 3D structureLong-chain fatty acid transport protein 4Q6P1M0HumansPredicted (SEA)
Prediction Confidence Score
0.228
Applicability Domain
0.232 Low confidence
Statistical Significance
0.0027
Supporting Reference Compounds
2
E-value
21.4085
Tyrosyl-DNA phosphodiesterase 2 structureClick to view 3D structureTyrosyl-DNA phosphodiesterase 2Q5XJA0Danio rerioPredicted (SEA)
Prediction Confidence Score
0.227
Applicability Domain
0.227 Low confidence
Statistical Significance
3.20e-04
Supporting Reference Compounds
1
E-value
2.49118
Click to view 3D structureNitric oxide synthase 3P70313Mus musculusPredicted (SEA)
Prediction Confidence Score
0.226
Applicability Domain
0.226 Low confidence
Statistical Significance
0.0065
Supporting Reference Compounds
1
E-value
50.3684
Click to view 3D structurePROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE)P96878Mycobacterium tuberculosisPredicted (SEA)
Prediction Confidence Score
0.225
Applicability Domain
0.345
Statistical Significance
0.0374
Supporting Reference Compounds
38
E-value
290.923
Click to view 3D structureDNA damage-inducible transcript 3 proteinP35639Mus musculusPredicted (SEA)
Prediction Confidence Score
0.224
Applicability Domain
0.292 Low confidence
Statistical Significance
0.2267
Supporting Reference Compounds
226
E-value
1764.84
X-box-binding protein 1 structureClick to view 3D structureX-box-binding protein 1P17861HumansPredicted (SEA)
Prediction Confidence Score
0.224
Applicability Domain
0.292 Low confidence
Statistical Significance
0.2271
Supporting Reference Compounds
227
E-value
1767.88
Tyrosine-protein kinase JAK2 structureClick to view 3D structureTyrosine-protein kinase JAK2O60674HumansPredicted (SEA)
Prediction Confidence Score
0.224
Applicability Domain
0.297 Low confidence
Statistical Significance
0.6479
Supporting Reference Compounds
1022
E-value
5043.85
Click to view 3D structureNonstructural protein 1Q194T2Influenza A virusPredicted (SEA)
Prediction Confidence Score
0.223
Applicability Domain
0.299 Low confidence
Statistical Significance
0.0582
Supporting Reference Compounds
104
E-value
453.16
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)
Prediction Confidence Score
0.223
Applicability Domain
0.288 Low confidence
Statistical Significance
0.3001
Supporting Reference Compounds
407
E-value
2336.1
Click to view 3D structureStreptokinase AP10520Streptococcus pyogenes serotype M1Predicted (SEA)
Prediction Confidence Score
0.222
Applicability Domain
0.237 Low confidence
Statistical Significance
0.3485
Supporting Reference Compounds
425
E-value
2713.2
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available