Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID5071595

Structure

InChI Key LEJFJMYRQZBWHT-UHFFFAOYSA-N
Smiles Cc1ccc(C)c2c1S/C(=C/1Sc3c(cccc3)C1=O)/C2=O
InChI
InChI=1S/C18H12O2S2/c1-9-7-8-10(2)16-13(9)15(20)18(22-16)17-14(19)11-5-3-4-6-12(11)21-17/h3-8H,1-2H3/b18-17-

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H12O2S2
Molecular Weight 324.03
AlogP 4.79
Hydrogen Bond Acceptor 4.0
Polar Surface Area 34.14
Heavy Atoms 22.0

Cross References

Resources Reference
CAS NUMBER 68516-80-3
NORMAN SUSDAT
PubChem 110435
ChemSpider 2299249.0