Keyword(s): Human Metabolites
Molecule Category Free-form
UNII X08H286BAN
EPA CompTox DTXSID3040275

Structure

InChI Key OUCCVXVYGFBXSV-UHFFFAOYSA-N
Smiles COP(=S)(OC)SCSC1=CC=C(Cl)C=C1
InChI
InChI=1S/C9H12ClO2PS3/c1-11-13(14,12-2)16-7-15-9-5-3-8(10)4-6-9/h3-6H,7H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H12ClO2PS3
Molecular Weight 313.94
AlogP 4.64
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 6.0
Polar Surface Area 18.46
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 953-17-3
NORMAN SUSDAT
FDA SRS X08H286BAN
PubChem 13721
ChemSpider 13126.0