Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 2S42T2808B
EPA CompTox DTXSID601045209

Structure

InChI Key NDDLLTAIKYHPOD-UHFFFAOYSA-N
Smiles Cc1cc(Cl)cc2SC(C(=O)c12)=C1Sc2cc(Cl)cc(C)c2C1=O
InChI
InChI=1S/C18H10Cl2O2S2/c1-7-3-9(19)5-11-13(7)15(21)17(23-11)18-16(22)14-8(2)4-10(20)6-12(14)24-18/h3-6H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H10Cl2O2S2
Molecular Weight 391.95
AlogP 6.1
Hydrogen Bond Acceptor 4.0
Polar Surface Area 34.14
Heavy Atoms 24.0

Cross References

Resources Reference
CAS NUMBER 52641-31-3
NORMAN SUSDAT
FDA SRS 2S42T2808B
PubChem 16926
ChemSpider 2121281.0