Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 3PRV1384UO
EPA CompTox DTXSID701031304

Structure

InChI Key IJJLRUSZMLMXCN-SLPGGIOYSA-N
Smiles O=CC(O)C(O)C(O)C(S)CO
InChI
InChI=1/C6H12O5S/c7-1-3(9)5(10)6(11)4(12)2-8/h1,3-6,8-12H,2H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H12O5S
Molecular Weight 196.04
AlogP -2.44
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 5.0
Polar Surface Area 97.99
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 20408-97-3
NORMAN SUSDAT
FDA SRS 3PRV1384UO
PubChem 88527