Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 1ZC9XXE564
EPA CompTox DTXSID1058135

Structure

InChI Key KOTOUBGHZHWCCJ-UHFFFAOYSA-N
Smiles CC[S](=O)CS[P](=S)(OC(C)C)OC(C)C
InChI
InChI=1S/C9H21O3PS3/c1-6-16(10)7-15-13(14,11-8(2)3)12-9(4)5/h8-9H,6-7H2,1-5H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H21O3P1S3
Molecular Weight 304.04
AlogP 3.52
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 8.0
Polar Surface Area 35.53
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 5827-05-4
NORMAN SUSDAT
FDA SRS 1ZC9XXE564