2-[4,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid (CED0188782)

Record Information
Version1.0
Creation Date2026-08-22 14:57:13 UTC
Update Date2026-08-22 14:57:13 UTC
Accession NumberCHEM216813
Identification
Common Name2-[4,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid
ClassSmall Molecule
Description
2-[4,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid belongs to the 1-benzopyrans, a subclass of benzopyrans within the organic compounds. With an average molecular weight of 823.70 g/mol, 2-[4,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-2,7-dichloro-3-hydroxy-6-oxanthen-9-yl]benzoic acid is a heavy molecule. This organoheterocyclic compound has the chemical formula C46H36Cl2N6O5. It has been found in or released from two recorded sources, specifically electrical and electronic equipment such as antennas and amplifiers.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC46H36Cl2N6O5
Average Molecular Mass823.700 g/mol
Monoisotopic Mass822.212 g/mol
CAS Registry NumberNot Available
IUPAC NameNot Available
Traditional NameNot Available
SMILESNot Available
InChI IdentifierInChI=1S/C46H36Cl2N6O5/c47-39-21-35-41(33-15-1-2-16-34(33)46(57)58)36-22-40(48)43(56)38(28-54(25-31-13-5-9-19-51-31)26-32-14-6-10-20-52-32)45(36)59-44(35)37(42(39)55)27-53(23-29-11-3-7-17-49-29)24-30-12-4-8-18-50-30/h1-22,55H,23-28H2,(H,57,58)
InChI KeyNKEYRLVORYSIBB-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
483.0Log mg/kg[270:860]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
505AmplifiersElectrical & Electronic EquipmentNot Available
506AntennasElectrical & Electronic EquipmentNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Deoxyribonuclease gamma structureClick to view 3D structureDeoxyribonuclease gammaQ13609HumansPredicted (SEA)5.83869
Click to view 3D structure5-hydroxytryptamine receptorG3I1B6Cricetulus griseusPredicted (SEA)143.632
Click to view 3D structure5-hydroxytryptamine receptor 1BP46636Cricetulus griseusPredicted (SEA)143.632
Click to view 3D structureAdvanced glycosylation end product-specific receptorQ63495Rattus norvegicusPredicted (SEA)29.8163
Click to view 3D structureKynurenine 3-monooxygenaseQ84HF5Pseudomonas fluorescensPredicted (SEA)33.9423
Toxin A structureClick to view 3D structureToxin AP16154Peptoclostridium difficilePredicted (SEA)65.0041
Click to view 3D structureStreptokinase AP10520Streptococcus pyogenes serotype M1Predicted (SEA)2200.88
Induced myeloid leukemia cell differentiation protein Mcl-1 structureClick to view 3D structureInduced myeloid leukemia cell differentiation protein Mcl-1Q07820HumansPredicted (SEA)1612.72
Dual specificity protein phosphatase 3 structureClick to view 3D structureDual specificity protein phosphatase 3P51452HumansPredicted (SEA)942.676
Click to view 3D structureLeukotriene B4 receptor 2Q9JJL9Mus musculusPredicted (SEA)86.1791
Click to view 3D structureProtein translocase subunit SecA 2Q2FUW6Staphylococcus aureus (strain NCTC 8325)Predicted (SEA)0.311397
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)1098.37
Lysine-specific demethylase 4A structureClick to view 3D structureLysine-specific demethylase 4AO75164HumansPredicted (SEA)412.679
Tyrosine-protein phosphatase non-receptor type 11 structureClick to view 3D structureTyrosine-protein phosphatase non-receptor type 11Q06124HumansPredicted (SEA)998.728
Polyunsaturated fatty acid lipoxygenase ALOX12 structureClick to view 3D structurePolyunsaturated fatty acid lipoxygenase ALOX12P18054HumansPredicted (SEA)157.567
Cytochrome P450 2C9 structureClick to view 3D structureCytochrome P450 2C9P11712HumansPredicted (SEA)6473.71
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)2990.03
Click to view 3D structureDickkopf-related protein 1O54908Mus musculusPredicted (SEA)15.492
Lysine-specific demethylase 4C structureClick to view 3D structureLysine-specific demethylase 4CQ9H3R0HumansPredicted (SEA)885.768
Lysine-specific demethylase 4E structureClick to view 3D structureLysine-specific demethylase 4EB2RXH2HumansPredicted (SEA)479.785
Click to view 3D structurePotassium voltage-gated channel subfamily A member 5P22460HumansPredicted (SEA)339.578
Tyrosine-protein phosphatase non-receptor type 22 structureClick to view 3D structureTyrosine-protein phosphatase non-receptor type 22Q9Y2R2HumansPredicted (SEA)589.396
Tyrosine-protein phosphatase non-receptor type 6 structureClick to view 3D structureTyrosine-protein phosphatase non-receptor type 6P29350HumansPredicted (SEA)280.802
Click to view 3D structureLow molecular weight protein-tyrosine phosphatase AP9WIA1Mycobacterium tuberculosisPredicted (SEA)91.395
Metabotropic glutamate receptor 4 structureClick to view 3D structureMetabotropic glutamate receptor 4Q14833HumansPredicted (SEA)880.864
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available