2-[[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-1-(4-nitrophenyl)propane-1,3-diol (CED0273165)

Record Information
Version1.0
Creation Date2026-08-29 22:34:06 UTC
Update Date2026-08-29 22:34:06 UTC
Accession NumberCHEM318353
Identification
Common Name2-[[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-1-(4-nitrophenyl)propane-1,3-diol
ClassSmall Molecule
Description
2-[[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-1-(4-nitrophenyl)propane-1,3-diol is a chemical compound with the formula C20H23Cl2N3O4 and an average molecular weight of 440.30 g/mol. This substance has been found in or released from three recorded sources, including food, food processing and cookware specifically involving the processing of fish, as well as electrical and electronic equipment such as antennas and amplifiers.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC20H23Cl2N3O4
Average Molecular MassNot Available
Monoisotopic Mass439.107 g/mol
CAS Registry Number1952-96-1
IUPAC NameNot Available
Traditional NameNot Available
SMILESC1=CC(=CC=C1C=NC(CO)C(C2=CC=C(C=C2)[N+](=O)[O-])O)N(CCCl)CCCl
InChI IdentifierInChI=1S/C20H23Cl2N3O4/c21-9-11-24(12-10-22)17-5-1-15(2-6-17)13-23-19(14-26)20(27)16-3-7-18(8-4-16)25(28)29/h1-8,13,19-20,26-27H,9-12,14H2
InChI KeyFHVCUDOQNNJRIT-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
1946.0Log mg/kg[1100:3500]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
505AmplifiersElectrical & Electronic EquipmentNot Available
506AntennasElectrical & Electronic EquipmentNot Available
551Processing FishFood, food processing & cookwareNot 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)17.2825
Click to view 3D structureStreptokinase AP10520Streptococcus pyogenes serotype M1Predicted (SEA)625.752
Click to view 3D structureLarge neutral amino acids transporter small subunit 1Q63016Rattus norvegicusPredicted (SEA)0.467095
Click to view 3D structureProtein-glutamine gamma-glutamyltransferase 2P08587Cavia cutleriPredicted (SEA)22.2649
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)2020.89
Click to view 3D structureMethionine--tRNA ligase, mitochondrialQ96GW9HumansPredicted (SEA)0.311397
Click to view 3D structureATP-dependent molecular chaperone HSP82C4YTQ8Candida albicans (strain WO-1) (Yeast)Predicted (SEA)1341.65
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)2280.9
Click to view 3D structureNH(3)-dependent NAD(+) synthetaseQ81RP3Bacillus anthracisPredicted (SEA)107.276
Small ubiquitin-related modifier 1 structureClick to view 3D structureSmall ubiquitin-related modifier 1P63165HumansPredicted (SEA)824.423
Fatty acid synthase structureClick to view 3D structureFatty acid synthaseP49327HumansPredicted (SEA)1244.34
Click to view 3D structurePatatin-like phospholipase domain-containing protein 6Q3TRM4Mus musculusPredicted (SEA)210.816
Click to view 3D structureNonstructural protein 1Q194T2Influenza A virusPredicted (SEA)648.25
Prostaglandin G/H synthase 2 structureClick to view 3D structureProstaglandin G/H synthase 2P35354HumansPredicted (SEA)2376.11
Click to view 3D structureGlucose-6-phosphate dehydrogenase-6-phosphogluconolactonaseQ9BHT9Plasmodium bergheiPredicted (SEA)967.199
Protein deacetylase HDAC6 structureClick to view 3D structureProtein deacetylase HDAC6Q9UBN7HumansPredicted (SEA)5112.28
Click to view 3D structureMonoglyceride lipaseO35678Mus musculusPredicted (SEA)476.904
Click to view 3D structureFatty-acid amide hydrolase 1O08914Mus musculusPredicted (SEA)974.283
Dual specificity protein phosphatase 3 structureClick to view 3D structureDual specificity protein phosphatase 3P51452HumansPredicted (SEA)1838.02
Click to view 3D structureNitric oxide synthase 3P70313Mus musculusPredicted (SEA)88.4367
Click to view 3D structureProtein TatP04608Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)Predicted (SEA)1020.14
DNA (cytosine-5)-methyltransferase 1 structureClick to view 3D structureDNA (cytosine-5)-methyltransferase 1P26358HumansPredicted (SEA)1860.44
Acetylcholinesterase structureClick to view 3D structureAcetylcholinesteraseP22303HumansPredicted (SEA)4409.92
Tyrosine-protein kinase JAK2 structureClick to view 3D structureTyrosine-protein kinase JAK2O60674HumansPredicted (SEA)6426.14
Tyrosine-protein phosphatase non-receptor type 11 structureClick to view 3D structureTyrosine-protein phosphatase non-receptor type 11Q06124HumansPredicted (SEA)1880.14
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available