Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID90907296

Structure

InChI Key PJYWOSZGVKJXLI-UHFFFAOYSA-N
Smiles S=C1SC(O)(CN1C)C(O)C(O)C(O)CO
InChI
InChI=1/C8H15NO5S2/c1-9-3-8(14,16-7(9)15)6(13)5(12)4(11)2-10/h4-6,10-14H,2-3H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H15NO5S2
Molecular Weight 269.04
AlogP -2.29
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 4.0
Polar Surface Area 104.39
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 10225-81-7
NORMAN SUSDAT
PubChem 112024