Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30887588

Structure

InChI Key HFFGLIQNBUXATK-HSLWUYEYSA-N
Smiles O=C(OCC(O)C(O)C(O)C(O)CO)CCS
InChI
InChI=1/C9H18O7S/c10-3-5(11)8(14)9(15)6(12)4-16-7(13)1-2-17/h5-6,8-12,14-15,17H,1-4H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H18O7S
Molecular Weight 270.08
AlogP -2.71
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 6.0
Number of Rotational Bond 8.0
Polar Surface Area 127.45
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 68928-45-0
NORMAN SUSDAT
PubChem 21118790