Showing Compound Card for Endosulfan sulfate (CDB006288)

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Record Information
Version1.0
Created at2020-07-28 20:25:07 UTC
Updated at2020-11-18 16:40:17 UTC
CannabisDB IDCDB006288
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NameEndosulfan sulfate
DescriptionEndosulfan sulfate belongs to the class of organic compounds known as sulfuric acid diesters. These are organic compounds containing the sulfuric acid diester functional group with the generic structure ROS(OR')(=O)=O, (R,R'=organyl group). Based on a literature review very few articles have been published on Endosulfan sulfate.
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
endoSulfan sulfuric acidGenerator
endoSulphan sulphateGenerator
endoSulphan sulphuric acidGenerator
endoSulfan sulphateMeSH
Chemical FormulaC9H6Cl6O4S
Average Molecular Weight422.925
Monoisotopic Molecular Weight419.811795612
IUPAC Name1,9,10,11,12,12-hexachloro-4,6-dioxa-5lambda6-thiatricyclo[7.2.1.0^{2,8}]dodec-10-ene-5,5-dione
Traditional Name1,9,10,11,12,12-hexachloro-4,6-dioxa-5lambda6-thiatricyclo[7.2.1.0^{2,8}]dodec-10-ene-5,5-dione
CAS Registry Number1031-07-8
SMILES
ClC1=C(Cl)C2(Cl)C3COS(=O)(=O)OCC3C1(Cl)C2(Cl)Cl
InChI Identifier
InChI=1S/C9H6Cl6O4S/c10-5-6(11)8(13)4-2-19-20(16,17)18-1-3(4)7(5,12)9(8,14)15/h3-4H,1-2H2
InChI KeyAAPVQEMYVNZIOO-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as sulfuric acid diesters. These are organic compounds containing the sulfuric acid diester functional group with the generic structure ROS(OR')(=O)=O, (R,R'=organyl group).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic sulfuric acids and derivatives
Sub ClassSulfuric acid esters
Direct ParentSulfuric acid diesters
Alternative Parents
Substituents
  • Sulfuric acid diester
  • Alkyl sulfate
  • Vinyl chloride
  • Vinyl halide
  • Organoheterocyclic compound
  • Haloalkene
  • Chloroalkene
  • Oxacycle
  • Alkyl chloride
  • Organic oxygen compound
  • Organic oxide
  • Alkyl halide
  • Organohalogen compound
  • Organochloride
  • Organooxygen compound
  • Hydrocarbon derivative
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Not Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting Point181-182°CNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.00048 mg/mL at 20 °C [SHIU,WY et al. (1990)]Not Available
logPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP3.02ALOGPS
logP3.16ChemAxon
logS-4.9ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area52.6 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity78.42 m³·mol⁻¹ChemAxon
Polarizability32.64 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
EI-MSMass Spectrum (Electron Ionization)splash10-0079-2393100000-82ea23da9fa65ba9ec632014-09-20View Spectrum
Predicted GC-MSEndosulfan sulfate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSEndosulfan sulfate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSEndosulfan sulfate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - 45V, Negativesplash10-0002-9000000000-bcfc0ef54bb49abc2d992021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 60V, Negativesplash10-0002-9000000000-1d4eb1166470011ca45f2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 15V, Negativesplash10-0002-9000000000-b427a7756f10c58e23532021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 75V, Negativesplash10-0002-9000000000-d24fe9db5cdc9ba634d02021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 90V, Negativesplash10-0002-9000000000-897c73a04862ce32ab172021-09-20View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0000900000-26e3e675c4ae347bd21e2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0009000000-4fd01200e6c319f6890f2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ff9-3019000000-20d38c59f554d946135e2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0001900000-1d7035bc1ff68ecff9512016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014r-1009800000-800f704d9bb496d724682016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udi-2009100000-76b57f01be79557bc9e22016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0000900000-f67404d0abf93a88ef2e2021-10-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0000900000-f67404d0abf93a88ef2e2021-10-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-0009600000-6e614cac5b1bd89c20c82021-10-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0000900000-abc9129ca251561f0bb62021-10-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0000900000-93029fc8eccef788adb92021-10-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-2000900000-bd75593ef06e70824c902021-10-12View Spectrum
NMR
TypeDescriptionView
1D NMR1H NMR Spectrum (1D, 400 MHz, DMSO-d6, experimental)Spectrum
1D NMR13C NMR Spectrum (1D, 100.40 MHz, DMSO-d6, experimental)Spectrum
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0251795
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID13338
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkEndosulfan
METLIN IDNot Available
PubChem Compound13940
PDB IDNot Available
ChEBI IDNot Available
References
General References
  1. Moulins JR, Blais M, Montsion K, Tully J, Mohan W, Gagnon M, McRitchie T, Kwong K, Snider N, Blais DR: Multiresidue Method of Analysis of Pesticides in Medical Cannabis. J AOAC Int. 2018 Nov 1;101(6):1948-1960. doi: 10.5740/jaoacint.17-0495. Epub 2018 May 29. [PubMed:29843862 ]