Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40161482

Structure

InChI Key VUTHWSUXEOILTN-UHFFFAOYSA-N
Smiles O=S(=O)(c1c(cc(OP(=O)(OC)OC)cc1)C)C
InChI
InChI=1S/C10H15O6PS/c1-8-7-9(16-17(11,14-2)15-3)5-6-10(8)18(4,12)13/h5-7H,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H15O6P1S1
Molecular Weight 294.03
AlogP 2.18
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 5.0
Polar Surface Area 78.9
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 14086-35-2
NORMAN SUSDAT
PubChem 26449
ChemSpider 24638.0