Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID7065914

Structure

InChI Key WWOWUKPIQFKJRO-UHFFFAOYSA-N
Smiles SCCOB(OCCS)OCCS
InChI
InChI=1S/C6H15BO3S3/c11-4-1-8-7(9-2-5-12)10-3-6-13/h11-13H,1-6H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H15B1O3S3
Molecular Weight 242.03
AlogP 0.81
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 9.0
Polar Surface Area 27.69
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 15582-80-6
NORMAN SUSDAT
PubChem 85000
ChemSpider 8703.0