4,4'-Ethane-1,2-diylbis(8,9-dibromo-4-azatricyclo[5.2.1.02,6]decane-3,5-dione) (CHEM044072)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 11:39:24 UTC
Update Date2016-11-09 01:23:03 UTC
Accession NumberCHEM044072
Identification
Common Name4,4'-Ethane-1,2-diylbis(8,9-dibromo-4-azatricyclo[5.2.1.02,6]decane-3,5-dione)
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC20H20Br4N2O4
Average Molecular Mass672.006 g/mol
Monoisotopic Mass667.816 g/mol
CAS Registry Number52907-07-0
IUPAC Name8,9-dibromo-4-(2-{8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.0^{2,6}]decan-4-yl}ethyl)-4-azatricyclo[5.2.1.0^{2,6}]decane-3,5-dione
Traditional Name8,9-dibromo-4-(2-{8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.0^{2,6}]decan-4-yl}ethyl)-4-azatricyclo[5.2.1.0^{2,6}]decane-3,5-dione
SMILESBrC1C(Br)C2CC1C1C2C(=O)N(CCN2C(=O)C3C4CC(C(Br)C4Br)C3C2=O)C1=O
InChI IdentifierInChI=1S/C20H20Br4N2O4/c21-13-5-3-6(14(13)22)10-9(5)17(27)25(18(10)28)1-2-26-19(29)11-7-4-8(12(11)20(26)30)16(24)15(7)23/h5-16H,1-4H2
InChI KeyWOFYQUJNULCFLN-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as isoindolones. These are aromatic polycyclic compounds that an isoindole bearing a ketone.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassIsoindoles and derivatives
Sub ClassIsoindolines
Direct ParentIsoindolones
Alternative Parents
Substituents
  • Isoindolone
  • Monoterpenoid
  • Norbornane monoterpenoid
  • Carboxylic acid imide, n-substituted
  • N-alkylpyrrolidine
  • 2-pyrrolidone
  • Pyrrolidone
  • Carboxylic acid imide
  • Dicarboximide
  • Pyrrolidine
  • Lactam
  • Carboxylic acid derivative
  • Azacycle
  • Organobromide
  • Organohalogen compound
  • Alkyl bromide
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Carbonyl group
  • Alkyl halide
  • Organonitrogen compound
  • Organooxygen compound
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.008 g/LALOGPS
logP3.4ALOGPS
logP2.19ChemAxon
logS-4.9ALOGPS
pKa (Strongest Basic)-5.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area74.76 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity120.76 m³·mol⁻¹ChemAxon
Polarizability50.86 ųChemAxon
Number of Rings6ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0002009000-e878673005f62e687a0bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014j-0229308000-300567decdbed475b012Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-006t-2394000000-05c5c968b74c9da2250bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0001009000-38bb2dc3ee95df330f13Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0033009000-a04430ac45bb3a8d3b30Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kb-1089000000-ee2c2cbe5c89929c7986Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
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 ID93281
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available