Keyword(s): Human Metabolites
Molecule Category Free-form
UNII XZ89HR4NLX

Structure

InChI Key MVBGKYGTNGPFHT-UHFFFAOYSA-N
Smiles CCCC(=O)N(CS[P](=S)(OC)OC)c1ccccc1Cl
InChI
InChI=1S/C13H19ClNO3PS2/c1-4-7-13(16)15(10-21-19(20,17-2)18-3)12-9-6-5-8-11(12)14/h5-6,8-9H,4,7,10H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H19Cl1N1O3P1S2
Molecular Weight 367.02
AlogP 4.68
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 8.0
Polar Surface Area 38.77
Heavy Atoms 21.0

Cross References

Resources Reference
CAS NUMBER 83733-82-8
NORMAN SUSDAT
FDA SRS XZ89HR4NLX