Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 6ZWK96BZW6
EPA CompTox DTXSID7041885

Structure

InChI Key OUNSASXJZHBGAI-UHFFFAOYNA-N
Smiles COP1(=S)OCc2c(O1)cccc2
InChI
InChI=1S/C8H9O3PS/c1-9-12(13)10-6-7-4-2-3-5-8(7)11-12/h2-5H,6H2,1H3/t12-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H9O3P1S1
Molecular Weight 216.0
AlogP 2.47
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 1.0
Polar Surface Area 27.69
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 3811-49-2
NORMAN SUSDAT
FDA SRS 6ZWK96BZW6
ChemSpider 18516.0