(4r,4as,7r,7ar,12bs)-7-[bis(2-chloroethyl)amino]-3-(cyclopropylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol (CED0098324)

Record Information
Version1.0
Creation Date2026-08-22 03:57:26 UTC
Update Date2026-08-22 03:57:26 UTC
Accession NumberCHEM208942
Identification
Common Name(4r,4as,7r,7ar,12bs)-7-[bis(2-chloroethyl)amino]-3-(cyclopropylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
ClassSmall Molecule
Description
(4r,4as,7r,7ar,12bs)-7-[bis(2-chloroethyl)amino]-3-(cyclopropylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol belongs to the phenanthrenes and derivatives, a class of benzenoids within the organic compounds. It has the formula C24H32Cl2N2O3 and an average molecular weight of 467.40 g/mol.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC24H32Cl2N2O3
Average Molecular Mass467.400 g/mol
Monoisotopic Mass466.179 g/mol
CAS Registry Number67025-94-9
IUPAC NameNot Available
Traditional NameNot Available
SMILESNot Available
InChI IdentifierInChI=1S/C24H32Cl2N2O3/c25-8-11-27(12-9-26)17-5-6-24(30)19-13-16-3-4-18(29)21-20(16)23(24,22(17)31-21)7-10-28(19)14-15-1-2-15/h3-4,15,17,19,22,29-30H,1-2,5-14H2/t17-,19-,22+,23+,24-/m1/s1
InChI KeyOSLQQDMGHVQLCH-HRMPSQMFSA-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
604.0Log mg/kg[340:1100]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureKappa-type opioid receptorP41144Cavia porcellusPredicted (SEA)12.6116
Delta-type opioid receptor structureClick to view 3D structureDelta-type opioid receptorP41143HumansPredicted (SEA)16.9711
Mu-type opioid receptor structureClick to view 3D structureMu-type opioid receptorP35372HumansPredicted (SEA)16.8933
Click to view 3D structureMu-type opioid receptorP97266Cavia porcellusPredicted (SEA)16.1148
Kappa-type opioid receptor structureClick to view 3D structureKappa-type opioid receptorP41145HumansPredicted (SEA)19.2288
Click to view 3D structureKappa-type opioid receptorP33534Mus musculusPredicted (SEA)4.51525
Click to view 3D structureMu-type opioid receptorP42866Mus musculusPredicted (SEA)5.83869
Click to view 3D structureDelta-type opioid receptorP33533Rattus norvegicusPredicted (SEA)14.1686
Click to view 3D structureDelta-type opioid receptorP32300Mus musculusPredicted (SEA)18.8395
Click to view 3D structureMu-type opioid receptorP33535Rattus norvegicusPredicted (SEA)28.4928
Click to view 3D structureKappa-type opioid receptorP34975Rattus norvegicusPredicted (SEA)13.0787
Orexin/Hypocretin receptor type 1 structureClick to view 3D structureOrexin/Hypocretin receptor type 1O43613HumansPredicted (SEA)1.24559
Voltage-gated inwardly rectifying potassium channel KCNH2 structureClick to view 3D structureVoltage-gated inwardly rectifying potassium channel KCNH2Q12809HumansPredicted (SEA)44.2962
Nociceptin receptor structureClick to view 3D structureNociceptin receptorP41146HumansPredicted (SEA)19.3845
Click to view 3D structureMu-type opioid receptorP79350Bos taurusPredicted (SEA)1.63483
C-C chemokine receptor type 5 structureClick to view 3D structureC-C chemokine receptor type 5P51681HumansPredicted (SEA)13.4679
Sigma non-opioid intracellular receptor 1 structureClick to view 3D structureSigma non-opioid intracellular receptor 1Q99720HumansPredicted (SEA)338.177
Cytochrome P450 2D6 structureClick to view 3D structureCytochrome P450 2D6P10635HumansPredicted (SEA)572.425
Click to view 3D structureSigma non-opioid intracellular receptor 1Q9R0C9Rattus norvegicusPredicted (SEA)261.651
Orexin receptor type 2 structureClick to view 3D structureOrexin receptor type 2O43614HumansPredicted (SEA)40.6373
Click to view 3D structureC-C chemokine receptor type 5P61813Macaca mulattaPredicted (SEA)5.76084
C-X-C chemokine receptor type 4 structureClick to view 3D structureC-X-C chemokine receptor type 4P61073HumansPredicted (SEA)49.7457
Click to view 3D structureG_PROTEIN_RECEP_F1_2 domain-containing proteinA0A286XTF2Cavia porcellusPredicted (SEA)9.10836
CX3C chemokine receptor 1 structureClick to view 3D structureCX3C chemokine receptor 1P49238HumansPredicted (SEA)27.9479
Mitogen-activated protein kinase 1 structureClick to view 3D structureMitogen-activated protein kinase 1P28482HumansPredicted (SEA)2664.86
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available