Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 724UP1459F
EPA CompTox DTXSID9058076

Structure

InChI Key DLAPIMGBBDILHJ-UHFFFAOYSA-N
Smiles CC1=C(C=CC(=C1)OP(=S)(OC)OC)S(=O)C
InChI
InChI=1S/C10H15O4PS2/c1-8-7-9(5-6-10(8)17(4)11)14-15(16,12-2)13-3/h5-7H,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H15O4P1S2
Molecular Weight 294.01
AlogP 2.63
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 5.0
Polar Surface Area 44.76
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 3761-41-9
NORMAN SUSDAT
FDA SRS 724UP1459F
PubChem 19577
ChemSpider 18444.0