1H-Anthra[1,2-d]imidazole-6,11-dione, 2,2'-(2,5-dichloro-1,4-phenylene)bis- (CED0087275)

Record Information
Version1.0
Creation Date2026-04-03 07:35:37 UTC
Update Date2026-08-31 21:06:51 UTC
Accession NumberCHEM062743
Identification
Common Name1H-Anthra[1,2-d]imidazole-6,11-dione, 2,2'-(2,5-dichloro-1,4-phenylene)bis-
ClassSmall Molecule
Description
1H-Anthra[1,2-d]imidazole-6,11-dione, 2,2'-(2,5-dichloro-1,4-phenylene)bis- belongs to the anthraquinones, a subclass of anthracenes within the organic compounds. With an average molecular weight of 639.45 g/mol, 1H-Anthra[1,2-d]imidazole-6,11-dione, 2,2'-(2,5-dichloro-1,4-phenylene)bis- is a heavy molecule. Its chemical formula is C36H16Cl2N4O4. The compound has been found in or released from 19 recorded sources. 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 drinking water, tap water, bottled water, and desalinated water. In the sector of wastewater, sanitation, and biosolids, the substance is found in industrial wastewater, wastewater treatment effluent, mine wastewater, and unspecified wastewater. Additional sources include appliances, HVAC, and refrigerants, specifically water coolers and water heaters. It is also recorded in marine, shipping, and aquaculture environments, such as ballast water and bilge water, as well as in agriculture and land management via irrigation water, along with two other sectors. Recorded exposure routes for this compound include inhalation, oral, and touch.
Contaminant Type
  • PMT
Chemical Structure
SynonymsNot Available
Chemical FormulaC36H16Cl2N4O4
Average Molecular Mass639.450 g/mol
Monoisotopic Mass638.055 g/mol
CAS Registry Number40783-05-9
IUPAC NameNot Available
Traditional NameNot Available
SMILESClC1=CC(C2=NC3=CC=C4C(=O)C5=CC=CC=C5C(=O)C4=C3N2)=C(Cl)C=C1C1=NC2=CC=C3C(=O)C4=CC=CC=C4C(=O)C3=C2N1
InChI IdentifierInChI=1S/C36H16Cl2N4O4/c37-23-14-22(36-40-26-12-10-20-28(30(26)42-36)34(46)18-8-4-2-6-16(18)32(20)44)24(38)13-21(23)35-39-25-11-9-19-27(29(25)41-35)33(45)17-7-3-1-5-15(17)31(19)43/h1-14H,(H,39,41)(H,40,42)
InChI KeyMLQFPPIUTFMVLZ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone.
KingdomOrganic compounds
Super ClassBenzenoids
ClassAnthracenes
Sub ClassAnthraquinones
Direct ParentAnthraquinones
Alternative Parents
Substituents
  • 9,10-anthraquinone
  • Anthraquinone
  • Phenylbenzimidazole
  • 2-phenylimidazole
  • Benzimidazole
  • Aryl ketone
  • 1,4-dichlorobenzene
  • Chlorobenzene
  • Halobenzene
  • Aryl chloride
  • Aryl halide
  • Monocyclic benzene moiety
  • Azole
  • Heteroaromatic compound
  • Imidazole
  • Ketone
  • Azacycle
  • Organoheterocyclic compound
  • Organonitrogen compound
  • Organooxygen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organochloride
  • Organohalogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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 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
3975.0Log mg/kg[2200:7100]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 structureAcetylcholinesteraseQ9DDE3Danio rerioPredicted (SEA)0.233548
Induced myeloid leukemia cell differentiation protein Mcl-1 structureClick to view 3D structureInduced myeloid leukemia cell differentiation protein Mcl-1Q07820HumansPredicted (SEA)128.529
Cytochrome P450 3A4 structureClick to view 3D structureCytochrome P450 3A4P08684HumansPredicted (SEA)1118.15
Cytochrome P450 2C9 structureClick to view 3D structureCytochrome P450 2C9P11712HumansPredicted (SEA)919.321
Click to view 3D structureStreptokinase AP10520Streptococcus pyogenes serotype M1Predicted (SEA)203.264
Prostaglandin E synthase structureClick to view 3D structureProstaglandin E synthaseO14684HumansPredicted (SEA)25.301
Protein RecA structureClick to view 3D structureProtein RecAP9WHJ3Mycobacterium tuberculosisPredicted (SEA)163.483
Protein S100-A4 structureClick to view 3D structureProtein S100-A4P26447HumansPredicted (SEA)3.81461
Amine oxidase [flavin-containing] A structureClick to view 3D structureAmine oxidase [flavin-containing] AP21397HumansPredicted (SEA)260.873
Apoptotic protease-activating factor 1 structureClick to view 3D structureApoptotic protease-activating factor 1O14727HumansPredicted (SEA)33.0859
Female germline-specific tumor suppressor gld-1 structureClick to view 3D structureFemale germline-specific tumor suppressor gld-1Q17339Caenorhabditis elegansPredicted (SEA)3.03612
Cytochrome P450 1B1 structureClick to view 3D structureCytochrome P450 1B1Q16678HumansPredicted (SEA)106.809
Click to view 3D structureNeuropeptide Y receptor type 5O70342Mus musculusPredicted (SEA)13.7015
Indoleamine 2,3-dioxygenase 1 structureClick to view 3D structureIndoleamine 2,3-dioxygenase 1P14902HumansPredicted (SEA)67.0282
Amine oxidase [flavin-containing] B structureClick to view 3D structureAmine oxidase [flavin-containing] BP27338HumansPredicted (SEA)572.425
Sentrin-specific protease 8 structureClick to view 3D structureSentrin-specific protease 8Q96LD8HumansPredicted (SEA)64.3035
Cytochrome P450 1A2 structureClick to view 3D structureCytochrome P450 1A2P05177HumansPredicted (SEA)1501.48
Dual specificity tyrosine-phosphorylation-regulated kinase 1A structureClick to view 3D structureDual specificity tyrosine-phosphorylation-regulated kinase 1AQ13627HumansPredicted (SEA)1724.67
Receptor-type tyrosine-protein phosphatase C structureClick to view 3D structureReceptor-type tyrosine-protein phosphatase CP08575HumansPredicted (SEA)20.3965
Cysteine protease ATG4B structureClick to view 3D structureCysteine protease ATG4BQ9Y4P1HumansPredicted (SEA)42.4278
Tyrosine-protein kinase JAK3 structureClick to view 3D structureTyrosine-protein kinase JAK3P52333HumansPredicted (SEA)2003.06
Cytochrome P450 2C19 structureClick to view 3D structureCytochrome P450 2C19P33261HumansPredicted (SEA)1780.49
Protein deacetylase HDAC6 structureClick to view 3D structureProtein deacetylase HDAC6Q9UBN7HumansPredicted (SEA)1444.49
Poly [ADP-ribose] polymerase tankyrase-2 structureClick to view 3D structurePoly [ADP-ribose] polymerase tankyrase-2Q9H2K2HumansPredicted (SEA)130.32
Poly [ADP-ribose] polymerase tankyrase-1 structureClick to view 3D structurePoly [ADP-ribose] polymerase tankyrase-1O95271HumansPredicted (SEA)150.794
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 ID162427
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References