2,2'-((5-Acetamido-4-((2-chloro-4,6-dinitrophenyl)azo)-2-methoxyphenyl)imino)diethyl diacetate (CED0100689)

Record Information
Version1.0
Creation Date2016-05-19 03:48:26 UTC
Update Date2026-08-22 00:26:43 UTC
Accession NumberCHEM012013
Identification
Common Name2,2'-((5-Acetamido-4-((2-chloro-4,6-dinitrophenyl)azo)-2-methoxyphenyl)imino)diethyl diacetate
ClassSmall Molecule
Description
2,2'-((5-Acetamido-4-((2-chloro-4,6-dinitrophenyl)azo)-2-methoxyphenyl)imino)diethyl diacetate belongs to the azobenzenes, a class of organoheterocyclic compounds within the organic compounds. With an average molecular weight of 580.90 g/mol, 2,2'-((5-Acetamido-4-((2-chloro-4,6-dinitrophenyl)azo)-2-methoxyphenyl)imino)diethyl diacetate is a heavy molecule. This compound is characterized by the chemical formula C23H25ClN6O10. The compound has been found in or released from 19 recorded sources across multiple sectors. Within aquatic systems and sediments, it is present in groundwater, surface water, seawater, and freshwater. It is also detected in drinking water and water supply sources, including tap water, bottled water, and desalinated water. In the sector of wastewater, sanitation, and biosolids, the compound is found in industrial wastewater, mine wastewater, unspecified wastewater, and wastewater treatment effluent. Additionally, it has been identified in appliances, HVAC, and refrigerants, specifically in water heaters and water coolers. Its presence is further noted in marine, shipping, and aquaculture sources, such as bilge water and ballast water, as well as in agriculture and land management via irrigation water. Two other sectors have also been recorded. Recorded exposure routes for this substance include inhalation, oral, and touch.
Contaminant Type
  • PMT
Chemical Structure
SynonymsNot Available
Chemical FormulaC23H25ClN6O10
Average Molecular Mass580.900 g/mol
Monoisotopic Mass580.132 g/mol
CAS Registry Number3618-73-3
IUPAC NameNot Available
Traditional NameNot Available
SMILESCC(=O)NC1=CC(=C(C=C1N=NC2=C(C=C(C=C2Cl)[N+](=O)[O-])[N+](=O)[O-])OC)N(CCOC(=O)C)CCOC(=O)C
InChI IdentifierInChI=1S/C23H25ClN6O10/c1-13(31)25-18-11-20(28(5-7-39-14(2)32)6-8-40-15(3)33)22(38-4)12-19(18)26-27-23-17(24)9-16(29(34)35)10-21(23)30(36)37/h9-12H,5-8H2,1-4H3,(H,25,31)
InChI KeyVRTQJBZLCYJJCI-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
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
8384.0Log mg/kg[4700:15000]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
3Irrigation waterAgriculture & land managementNot Available
27Water CoolersAppliances, HVAC & refrigerantsNot Available
43Water heatersAppliances, HVAC & refrigerantsNot Available
50GroundwaterAquatic systems & sedimentsNot Available
51Surface waterAquatic systems & sedimentsNot Available
52SeawaterAquatic systems & sedimentsNot Available
53FreshwaterAquatic systems & sedimentsNot Available
70Stormwater runoffAutomotive & urban infrastructureNot Available
88Waterproofing spraysBuilding & ConstructionNot Available
115Drinking waterDrinking water & water supplyNot Available
116Tap waterDrinking water & water supplyNot Available
117Bottled waterDrinking water & water supplyNot Available
118Desalinated waterDrinking water & water supplyNot Available
181Ballast waterMarine, shipping & aquacultureNot Available
182Bilge waterMarine, shipping & aquacultureNot Available
468Industrial wastewaterWastewater, sanitation & biosolidsNot Available
470Wastewater treatment effluentWastewater, sanitation & biosolidsNot Available
475Mine wastewaterWastewater, sanitation & biosolidsNot Available
477Wastewater, unspecifiedWastewater, sanitation & biosolidsNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureMetabotropic glutamate receptor 4Q68EF4Mus musculusPredicted (SEA)3.50322
Click to view 3D structureATP-dependent molecular chaperone HSP82C4YTQ8Candida albicans (strain WO-1) (Yeast)Predicted (SEA)568.299
Click to view 3D structureHeat shock factor protein 1P38532Mus musculusPredicted (SEA)664.91
Induced myeloid leukemia cell differentiation protein Mcl-1 structureClick to view 3D structureInduced myeloid leukemia cell differentiation protein Mcl-1Q07820HumansPredicted (SEA)962.139
Fatty acid synthase structureClick to view 3D structureFatty acid synthaseP49327HumansPredicted (SEA)463.904
Sphingosine 1-phosphate receptor 4 structureClick to view 3D structureSphingosine 1-phosphate receptor 4O95977HumansPredicted (SEA)441.794
Click to view 3D structureStreptokinase AP10520Streptococcus pyogenes serotype M1Predicted (SEA)1621.05
Click to view 3D structureSentrin-specific protease 6Q9GZR1HumansPredicted (SEA)454.951
Click to view 3D structureProtein RecAP9WHJ3Mycobacterium tuberculosisPredicted (SEA)1446.52
G-protein coupled receptor 55 structureClick to view 3D structureG-protein coupled receptor 55Q9Y2T6HumansPredicted (SEA)718.86
Sentrin-specific protease 7 structureClick to view 3D structureSentrin-specific protease 7Q9BQF6HumansPredicted (SEA)946.491
Dual specificity protein phosphatase 3 structureClick to view 3D structureDual specificity protein phosphatase 3P51452HumansPredicted (SEA)722.752
Small ubiquitin-related modifier 1 structureClick to view 3D structureSmall ubiquitin-related modifier 1P63165HumansPredicted (SEA)658.682
Click to view 3D structureSalicylate synthetase, Irp9Q9X9I8Yersinia enterocoliticaPredicted (SEA)7.39568
Click to view 3D structureDNA damage-inducible transcript 3 proteinP35639Mus musculusPredicted (SEA)1756.98
X-box-binding protein 1 structureClick to view 3D structureX-box-binding protein 1P17861HumansPredicted (SEA)1760.02
Click to view 3D structureSodium-dependent organic anion transporterQ3KNW5HumansPredicted (SEA)97.1558
DNA (cytosine-5)-methyltransferase 1 structureClick to view 3D structureDNA (cytosine-5)-methyltransferase 1P26358HumansPredicted (SEA)898.847
Secreted chorismate mutase structureClick to view 3D structureSecreted chorismate mutaseP9WIB9Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)Predicted (SEA)78.472
Sentrin-specific protease 8 structureClick to view 3D structureSentrin-specific protease 8Q96LD8HumansPredicted (SEA)793.284
ALK tyrosine kinase receptor structureClick to view 3D structureALK tyrosine kinase receptorQ9UM73HumansPredicted (SEA)4664.73
Fibroblast growth factor receptor 1 structureClick to view 3D structureFibroblast growth factor receptor 1P11362HumansPredicted (SEA)5214.89
Dual specificity protein kinase CLK4 structureClick to view 3D structureDual specificity protein kinase CLK4Q9HAZ1HumansPredicted (SEA)4865.73
Click to view 3D structureProtoporphyrinogen oxidase, mitochondrialO24164Nicotiana tabacumPredicted (SEA)61.7344
Hepatocyte growth factor receptor structureClick to view 3D structureHepatocyte growth factor receptorP08581HumansPredicted (SEA)5274.36
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available