1H-Isoindole-1,3(2H)-dione, 4,5,6,7-tetrachloro-2-[2-(4,5,6,7-tetrachloro-2,3-dihydro-1,3-dioxo-1H-inden-2-yl)-8-quinolinyl]- (CED0174465)

Record Information
Version1.0
Creation Date2016-05-19 03:42:37 UTC
Update Date2026-08-22 07:08:27 UTC
Accession NumberCHEM011657
Identification
Common Name1H-Isoindole-1,3(2H)-dione, 4,5,6,7-tetrachloro-2-[2-(4,5,6,7-tetrachloro-2,3-dihydro-1,3-dioxo-1H-inden-2-yl)-8-quinolinyl]-
ClassSmall Molecule
Description
1H-Isoindole-1,3(2H)-dione, 4,5,6,7-tetrachloro-2-[2-(4,5,6,7-tetrachloro-2,3-dihydro-1,3-dioxo-1H-inden-2-yl)-8-quinolinyl]- belongs to the indanones, a subclass of indanes within the organic compounds. With an average molecular weight of 693.94 g/mol, 1H-Isoindole-1,3(2H)-dione, 4,5,6,7-tetrachloro-2-[2-(4,5,6,7-tetrachloro-2,3-dihydro-1,3-dioxo-1H-inden-2-yl)-8-quinolinyl]- is a heavy molecule. Its chemical formula is C26H6Cl8N2O4. This compound is used as an industrial pigment. It has been recorded in two sources: drinking water and water supply, as well as electrical and electronic equipment, specifically still video cameras. The recorded exposure route for this substance is oral.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC26H6Cl8N2O4
Average Molecular Mass693.940 g/mol
Monoisotopic Mass689.784 g/mol
CAS Registry Number30125-47-4
IUPAC Name4,5,6,7-tetrachloro-2-[2-(4,5,6,7-tetrachloro-1,3-dioxo-2,3-dihydro-1H-inden-2-yl)quinolin-8-yl]-2,3-dihydro-1H-isoindole-1,3-dione
Traditional Name4,5,6,7-tetrachloro-2-[2-(4,5,6,7-tetrachloro-1,3-dioxo-2H-inden-2-yl)quinolin-8-yl]isoindole-1,3-dione
SMILESClC1=C(Cl)C(Cl)=C(Cl)C2=C1C(=O)C(C2=O)C1=NC2=C(C=CC=C2N2C(=O)C3=C(C2=O)C(Cl)=C(Cl)C(Cl)=C3Cl)C=C1
InChI IdentifierInChI=1S/C26H6Cl8N2O4/c27-14-10-11(15(28)19(32)18(14)31)24(38)9(23(10)37)7-5-4-6-2-1-3-8(22(6)35-7)36-25(39)12-13(26(36)40)17(30)21(34)20(33)16(12)29/h1-5,9H
InChI KeyZEHOVWPIGREOPO-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as indanediones. Indanediones are compounds containing an indane ring bearing two ketone groups.
KingdomOrganic compounds
Super ClassBenzenoids
ClassIndanes
Sub ClassIndanones
Direct ParentIndanediones
Alternative Parents
Substituents
  • Indanedione
  • Phthalimide
  • Isoindolone
  • Quinoline
  • Isoindoline
  • Isoindole
  • Isoindole or derivatives
  • Aryl ketone
  • Aryl alkyl ketone
  • 1,3-diketone
  • Aryl chloride
  • Aryl halide
  • Carboxylic acid imide, n-substituted
  • Pyridine
  • 1,3-dicarbonyl compound
  • Vinylogous halide
  • Carboxylic acid imide
  • Heteroaromatic compound
  • Ketone
  • Carboxylic acid derivative
  • Organoheterocyclic compound
  • Azacycle
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organohalogen compound
  • Organochloride
  • Organonitrogen 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 Properties
PropertyValueSource
Water Solubility5.7e-06 g/LALOGPS
logP7.3ALOGPS
logP3.86ChemAxon
logS-8.1ALOGPS
pKa (Strongest Acidic)-4.9ChemAxon
pKa (Strongest Basic)8.26ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area84.41 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity155.15 m³·mol⁻¹ChemAxon
Polarizability61.23 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-0000009000-be7e1705fb6d59f7ea19Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-0000409000-72598c243f753a6a18c3Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-05gi-0307902000-4c0a9a7934336ecc47dcNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000i-0000009000-559157c4e6f7dbbbf1b2Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000i-0000009000-b16b2efb810b7d7c397aNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-052b-0040900000-12da58bc42c0d8d9346aNot 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
3770.0Log mg/kg[2100:6700]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
115Drinking waterDrinking water & water supplyNot Available
534Still Video CamerasElectrical & Electronic EquipmentNot Available
619Manicure PedicurePersonal care & cosmeticsNot Available
631Anthraquinone DyesTextiles, leather & furnishingsNot Available
633Azo DyesTextiles, leather & furnishingsNot Available
648Nitro DyesTextiles, leather & furnishingsNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Fibroblast growth factor receptor 1 structureClick to view 3D structureFibroblast growth factor receptor 1P11362HumansPredicted (SEA)6696.9
Click to view 3D structure5-hydroxytryptamine receptor 1AP19327Rattus norvegicusPredicted (SEA)5561.39
Dual specificity tyrosine-phosphorylation-regulated kinase 1A structureClick to view 3D structureDual specificity tyrosine-phosphorylation-regulated kinase 1AQ13627HumansPredicted (SEA)6847.54
Cyclin-dependent kinase 5 structureClick to view 3D structureCyclin-dependent kinase 5Q00535HumansPredicted (SEA)6741.59
Proto-oncogene tyrosine-protein kinase receptor Ret structureClick to view 3D structureProto-oncogene tyrosine-protein kinase receptor RetP07949HumansPredicted (SEA)6757.7
Dual specificity protein kinase CLK4 structureClick to view 3D structureDual specificity protein kinase CLK4Q9HAZ1HumansPredicted (SEA)6714.73
Click to view 3D structureSerine/threonine-protein kinase pim-3O70444Rattus norvegicusPredicted (SEA)54.1831
Aurora kinase B structureClick to view 3D structureAurora kinase BQ96GD4HumansPredicted (SEA)6960.73
Click to view 3D structureOxysterols receptor LXR-betaQ60644Mus musculusPredicted (SEA)1.86838
D(2) dopamine receptor structureClick to view 3D structureD(2) dopamine receptorP14416HumansPredicted (SEA)5710.86
Metallo-beta-lactamase type 2 structureClick to view 3D structureMetallo-beta-lactamase type 2C7C422Klebsiella pneumoniaePredicted (SEA)127.05
Click to view 3D structurePoly [ADP-ribose] polymerase tankyrase-2Q3UES3Mus musculusPredicted (SEA)167.142
Click to view 3D structurePoly [ADP-ribose] polymerase tankyrase-1Q6PFX9Mus musculusPredicted (SEA)167.142
Ferroportin structureClick to view 3D structureFerroportinQ9NP59HumansPredicted (SEA)131.409
Electron transfer flavoprotein subunit beta structureClick to view 3D structureElectron transfer flavoprotein subunit betaP38117HumansPredicted (SEA)51.6919
D(3) dopamine receptor structureClick to view 3D structureD(3) dopamine receptorP35462HumansPredicted (SEA)5988.86
5-hydroxytryptamine receptor 2A structureClick to view 3D structure5-hydroxytryptamine receptor 2AP28223HumansPredicted (SEA)6350.32
Bromodomain-containing protein 1 structureClick to view 3D structureBromodomain-containing protein 1O95696HumansPredicted (SEA)815.003
Click to view 3D structureMitochondrial import inner membrane translocase subunit TIM23P32897Saccharomyces cerevisiae S288cPredicted (SEA)2016.92
Aurora kinase A structureClick to view 3D structureAurora kinase AO14965HumansPredicted (SEA)6618.9
Leucine-rich repeat serine/threonine-protein kinase 2 structureClick to view 3D structureLeucine-rich repeat serine/threonine-protein kinase 2Q5S007HumansPredicted (SEA)5541.85
Metabotropic glutamate receptor 4 structureClick to view 3D structureMetabotropic glutamate receptor 4Q14833HumansPredicted (SEA)1770.84
5-hydroxytryptamine receptor 1A structureClick to view 3D structure5-hydroxytryptamine receptor 1AP08908HumansPredicted (SEA)6324.0
Liver carboxylesterase 1 structureClick to view 3D structureLiver carboxylesterase 1P23141HumansPredicted (SEA)770.707
Click to view 3D structureSerine/threonine-protein kinase TAO1Q7L7X3HumansPredicted (SEA)6303.14
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 ID5463973
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References