Ethyl(4,5,6,7,8,8-hexachloro-1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-methanoisoindol-2-yl)mercury (CHEM017983)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 04:48:14 UTC
Update Date2026-08-25 16:13:16 UTC
Accession NumberCHEM017983
Identification
Common NameEthyl(4,5,6,7,8,8-hexachloro-1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-methanoisoindol-2-yl)mercury
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Mercury(1+) ion ethyl 1,7,8,9,10,10-hexachloro-5-oxo-4-azatricyclo[5.2.1.0,]deca-3,8-dien-3-olic acidGenerator
Chemical FormulaC11H7Cl6HgNO2
Average Molecular Mass598.470 g/mol
Monoisotopic Mass596.831 g/mol
CAS Registry Number2597-93-5
IUPAC Nameethyl-(1,7,8,9,10,10-hexachloro-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)mercury
Traditional Namemercury(1+) ion ethyl 1,7,8,9,10,10-hexachloro-5-oxo-4-azatricyclo[5.2.1.0²,⁶]deca-3,8-dien-3-olate
SMILES[Hg+].[CH2]C.[O-]C1=NC(=O)C2C1C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl
InChI IdentifierInChI=1S/C9H3Cl6NO2.C2H5.Hg/c10-3-4(11)8(13)2-1(5(17)16-6(2)18)7(3,12)9(8,14)15;1-2;/h1-2H,(H,16,17,18);1H2,2H3;/q;;+1/p-1
InChI KeyHTCXJNNIWILFQQ-UHFFFAOYSA-M
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
  • Pyrrolidone
  • 2-pyrrolidone
  • Dicarboximide
  • Pyrrolidine
  • Lactam
  • Carboxylic acid derivative
  • Vinyl chloride
  • Vinyl halide
  • Haloalkene
  • Chloroalkene
  • Organic transition metal salt
  • Organic metal salt
  • Azacycle
  • Organopnictogen compound
  • Alkyl chloride
  • Hydrocarbon derivative
  • Organic oxide
  • Transition metal alkyl
  • Organooxygen compound
  • Organonitrogen compound
  • Organometallic compound
  • Organomercurial-compound
  • Organochloride
  • Organic transition metal moeity
  • Organohalogen compound
  • Alkyl halide
  • Organic salt
  • Carbonyl group
  • Organic nitrogen compound
  • Organic oxygen compound
  • Alkyl mercury 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 Solubility0.38 g/LALOGPS
logP4.05ALOGPS
logP2.8ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)3.26ChemAxon
pKa (Strongest Basic)-6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area52.49 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity81.39 m³·mol⁻¹ChemAxon
Polarizability27.53 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
SpectraNot Available
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 ID17437
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available