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Record Information
Version1.0
Creation Date2016-06-03 11:36:02 UTC
Update Date2016-11-09 01:23:02 UTC
Accession NumberCHEM044039
Identification
Common Nameβ-Endosulfan
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
Synonyms
ValueSource
alpha EndosulfanMeSH
EndosulfanMeSH
ThiodanMeSH
ThiodonMeSH
alpha-EndosulfanMeSH
beta-EndosulfanMeSH
ThiotoxMeSH
beta EndosulfanMeSH
a-ThionexGenerator
Α-thionexGenerator
Chemical FormulaC9H6Cl6O3S
Average Molecular Mass406.900 g/mol
Monoisotopic Mass403.817 g/mol
CAS Registry Number891-86-1
IUPAC Name(1S,2R,8S)-1,9,10,11,12,12-hexachloro-4,6-dioxa-5lambda4-thiatricyclo[7.2.1.0^{2,8}]dodec-10-en-5-one
Traditional Name(1S,2R,8S)-1,9,10,11,12,12-hexachloro-4,6-dioxa-5lambda4-thiatricyclo[7.2.1.0^{2,8}]dodec-10-en-5-one
SMILES[H][C@]12COS(=O)OC[C@@]1([H])C1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl
InChI IdentifierInChI=1S/C9H6Cl6O3S/c10-5-6(11)8(13)4-2-18-19(16)17-1-3(4)7(5,12)9(8,14)15/h3-4H,1-2H2/t3-,4+,7-,8?,19?/m0/s1
InChI KeyRDYMFSUJUZBWLH-VQDHCCOSSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as sulfite esters. These are organic compounds containing an organic group attached to the sulfite oxoanion, with the formula R[SO3]2-.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganic oxoanionic compounds
Sub ClassOrganic sulfites
Direct ParentSulfite esters
Alternative Parents
Substituents
  • Sulfite ester
  • Oxacycle
  • Chloroalkene
  • Haloalkene
  • Organoheterocyclic compound
  • Vinyl halide
  • Vinyl chloride
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organochloride
  • Organohalogen compound
  • Alkyl halide
  • Alkyl chloride
  • 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 Solubility0.28 g/LALOGPS
logP4.32ALOGPS
logP2.6ChemAxon
logS-3.2ALOGPS
pKa (Strongest Basic)-5.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area35.53 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity76.98 m³·mol⁻¹ChemAxon
Polarizability31.77 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0021900000-756f585a64cbe55e7daaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0079-0009000000-786e58cb3da4267cf13fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-006t-1095000000-e45b8a4df54560630844View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0001900000-7f72e4f1c3b629bc3d8cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-0095300000-5a2cb2c6d84ef88b7111View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0uy0-2009000000-98c2ce5ecda62757ca07View in MoNA
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 ID6434141
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available