Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 3ESH5OH7V2
EPA CompTox DTXSID0065937

Structure

InChI Key MYISVPVWAQRUTL-UHFFFAOYSA-N
Smiles Cc1cc2c(sc3c(cccc3)c2=O)cc1
InChI
InChI=1S/C14H10OS/c1-9-6-7-13-11(8-9)14(15)10-4-2-3-5-12(10)16-13/h2-8H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H10O1S1
Molecular Weight 226.05
AlogP 3.72
Hydrogen Bond Acceptor 2.0
Polar Surface Area 17.07
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 15774-82-0
NORMAN SUSDAT
FDA SRS 3ESH5OH7V2
PubChem 27479
ChemSpider 25571.0