Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 8JBJ4VO75K
EPA CompTox DTXSID7037505

Structure

InChI Key KXRPCFINVWWFHQ-UHFFFAOYSA-N
Smiles CCC(C)SP(=O)(OCC)SC(C)CC
InChI
InChI=1S/C10H23O2PS2/c1-6-9(4)14-13(11,12-8-3)15-10(5)7-2/h9-10H,6-8H2,1-5H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H23O2P1S2
Molecular Weight 270.09
AlogP 5.19
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 8.0
Polar Surface Area 26.3
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 95465-99-9
NORMAN SUSDAT
FDA SRS 8JBJ4VO75K
PubChem 91752
ChemSpider 82850.0