Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID9068873

Structure

InChI Key GWJBKRMAUGITRP-UHFFFAOYSA-N
Smiles Cc1cc2c(cc1)C(=O)/C(=C1/Sc3c(cccc3)C1=O)/S2
InChI
InChI=1S/C17H10O2S2/c1-9-6-7-11-13(8-9)21-17(15(11)19)16-14(18)10-4-2-3-5-12(10)20-16/h2-8H,1H3/b17-16-

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H10O2S2
Molecular Weight 310.01
AlogP 4.48
Hydrogen Bond Acceptor 4.0
Polar Surface Area 34.14
Heavy Atoms 21.0

Cross References

Resources Reference
CAS NUMBER 53633-35-5
NORMAN SUSDAT
PubChem 103812
ChemSpider 2299133.0