1,4-Dimethylamino-4-nitrostilbene (CED0187802)

Record Information
Version1.0
Creation Date2016-05-22 07:03:45 UTC
Update Date2026-08-19 15:25:30 UTC
Accession NumberCHEM020389
Identification
Common Name1,4-Dimethylamino-4-nitrostilbene
ClassSmall Molecule
Description
1,4-Dimethylamino-4-nitrostilbene belongs to the stilbenes, a class of phenylpropanoids and polyketides within the organic compounds. This compound has the chemical formula C16H16N2O2 and an average molecular weight of 268.32 g/mol. The substance is associated with six recorded sources across various sectors. In the area of electrical and electronic equipment, it is found in or released from antennas, magnets, and line transmission systems. Within the food, food processing and cookware sector, it is linked to the processing of fish and the preparation of sparkling wine or wine. Additionally, it is found in building and construction materials, specifically roofs.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC16H16N2O2
Average Molecular Mass268.316 g/mol
Monoisotopic Mass268.121 g/mol
CAS Registry Number4584-57-0
IUPAC NameN,N-dimethyl-4-[(E)-2-(4-nitrophenyl)ethenyl]aniline
Traditional NameN,N-dimethyl-4-[(E)-2-(4-nitrophenyl)ethenyl]aniline
SMILES[H]\C(=C(\[H])C1=CC=C(C=C1)N(=O)=O)C1=CC=C(C=C1)N(C)C
InChI IdentifierInChI=1S/C16H16N2O2/c1-17(2)15-9-5-13(6-10-15)3-4-14-7-11-16(12-8-14)18(19)20/h3-12H,1-2H3/b4-3+
InChI KeyNVLSIZITFJRWPY-ONEGZZNKSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassStilbenes
Sub ClassNot Available
Direct ParentStilbenes
Alternative Parents
Substituents
  • Stilbene
  • Nitrobenzene
  • Nitroaromatic compound
  • Aniline or substituted anilines
  • Dialkylarylamine
  • Tertiary aliphatic/aromatic amine
  • Styrene
  • Monocyclic benzene moiety
  • Benzenoid
  • C-nitro compound
  • Organic nitro compound
  • Tertiary amine
  • Organic oxoazanium
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Allyl-type 1,3-dipolar organic compound
  • Amine
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
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 Properties
PropertyValueSource
Water Solubility0.012 g/LALOGPS
logP4.39ALOGPS
logP4.36ChemAxon
logS-4.4ALOGPS
pKa (Strongest Basic)4.81ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area49.06 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity83.27 m³·mol⁻¹ChemAxon
Polarizability30.03 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014i-0090000000-75274c9bd0f00fd29b8fNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014i-0090000000-bad459ff086693f6ff38Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-002f-0920000000-6ebfe055d80291cac927Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014i-0090000000-79acff610959a5a8d6bbNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014i-0090000000-9ebedc91bb9a87ece9a0Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014i-4090000000-c759c0f25f8fc76bcac5Not AvailableView Spectrum
Toxicity Profile
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Toxicity Values
Toxicity ValueUnitValue RangeOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalReference
731.0Log mg/kg[410:1300]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
499RoofsBuilding & ConstructionNot Available
506AntennasElectrical & Electronic EquipmentNot Available
525Line Transmission SystemsElectrical & Electronic EquipmentNot Available
527MagnetsElectrical & Electronic EquipmentNot Available
549Preparation Of Wine Or Sparkling WineFood, food processing & cookwareNot Available
551Processing FishFood, food processing & cookwareNot Available
584BuoysMarine, shipping & aquacultureNot Available
640Embroidering And TuftingTextiles, leather & furnishingsNot Available
647Multicolour DyeingTextiles, leather & furnishingsNot Available
653SewingTextiles, leather & furnishingsNot Available
661UmbrellasTextiles, leather & furnishingsNot Available
Pathways
0 pathways

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)0.311397
Amyloid-beta precursor protein structureClick to view 3D structureAmyloid-beta precursor proteinP05067HumansPredicted (SEA)36.0442
Click to view 3D structureNonstructural protein 1Q194T2Influenza A virusPredicted (SEA)11.4438
Click to view 3D structureATP-dependent molecular chaperone HSP82C4YTQ8Candida albicans (strain WO-1) (Yeast)Predicted (SEA)23.6662
Click to view 3D structureProtein-glutamine gamma-glutamyltransferase 2P08587Cavia cutleriPredicted (SEA)1.32344
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)234.871
Amine oxidase [flavin-containing] A structureClick to view 3D structureAmine oxidase [flavin-containing] AP21397HumansPredicted (SEA)116.54
Tyrosine-protein kinase JAK2 structureClick to view 3D structureTyrosine-protein kinase JAK2O60674HumansPredicted (SEA)711.62
Prostaglandin G/H synthase 2 structureClick to view 3D structureProstaglandin G/H synthase 2P35354HumansPredicted (SEA)95.521
Acetylcholinesterase structureClick to view 3D structureAcetylcholinesteraseP22303HumansPredicted (SEA)261.651
Amine oxidase [flavin-containing] B structureClick to view 3D structureAmine oxidase [flavin-containing] BP27338HumansPredicted (SEA)266.945
Caspase-3 structureClick to view 3D structureCaspase-3P42574HumansPredicted (SEA)97.4672
Cholinesterase structureClick to view 3D structureCholinesteraseP06276HumansPredicted (SEA)205.444
Click to view 3D structureProstaglandin G/H synthase 1P05979Ovis ariesPredicted (SEA)57.6084
Click to view 3D structureLuciferin 4-monooxygenaseP08659Photinus pyralisPredicted (SEA)93.1077
Microtubule-associated protein tau structureClick to view 3D structureMicrotubule-associated protein tauP10636HumansPredicted (SEA)9.73115
Click to view 3D structureHeat shock factor protein 1P38532Mus musculusPredicted (SEA)81.8195
Click to view 3D structureGlucose-6-phosphate dehydrogenase-6-phosphogluconolactonaseQ9BHT9Plasmodium bergheiPredicted (SEA)20.8636
Click to view 3D structureStreptokinase AP10520Streptococcus pyogenes serotype M1Predicted (SEA)224.984
Platelet-derived growth factor receptor beta structureClick to view 3D structurePlatelet-derived growth factor receptor betaP09619HumansPredicted (SEA)769.072
Aromatase structureClick to view 3D structureAromataseP11511HumansPredicted (SEA)91.2393
Toll-like receptor 9 structureClick to view 3D structureToll-like receptor 9Q9NR96HumansPredicted (SEA)51.5362
Alpha-synuclein structureClick to view 3D structureAlpha-synucleinP37840HumansPredicted (SEA)14.0907
Deoxyribonuclease-1 structureClick to view 3D structureDeoxyribonuclease-1P24855HumansPredicted (SEA)0.544945
Protein deacetylase HDAC6 structureClick to view 3D structureProtein deacetylase HDAC6Q9UBN7HumansPredicted (SEA)981.134
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID5377793
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References