Keyword(s): Human Metabolites
Molecule Category Free-form
UNII LF2DT5DL6H
EPA CompTox DTXSID7057995

Structure

InChI Key KEZAYQGUTKCBLO-UHFFFAOYSA-N
Smiles CCO[P](=S)(OCC)SCc1oc2c(Cl)cc(Cl)cc2n1
InChI
InChI=1S/C12H14Cl2NO3PS2/c1-3-16-19(20,17-4-2)21-7-11-15-10-6-8(13)5-9(14)12(10)18-11/h5-6H,3-4,7H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H14Cl2N1O3P1S2
Molecular Weight 384.95
AlogP 5.67
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 7.0
Polar Surface Area 44.49
Heavy Atoms 21.0

Cross References

Resources Reference
CAS NUMBER 16759-59-4
NORMAN SUSDAT
FDA SRS LF2DT5DL6H