Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID3064988

Structure

InChI Key KAJBSGLXSREIHP-UHFFFAOYSA-N
Smiles CCC(COC(=O)CS)(COC(=O)CS)COC(=O)CS
InChI
InChI=1S/C12H20O6S3/c1-2-12(6-16-9(13)3-19,7-17-10(14)4-20)8-18-11(15)5-21/h19-21H,2-8H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H20O6S3
Molecular Weight 356.04
AlogP 0.8
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 10.0
Polar Surface Area 78.9
Heavy Atoms 21.0

Cross References

Resources Reference
CAS NUMBER 10193-96-1
NORMAN SUSDAT
PubChem 82439
ChemSpider 74398.0