Keyword(s): Human Metabolites
Molecule Category Free-form
UNII E7CDN4QVN9
EPA CompTox DTXSID10184148

Structure

InChI Key RGGVNXXEMZOMQS-UHFFFAOYSA-N
Smiles Oc1cccc2c1SCCC2
InChI
InChI=1S/C9H10OS/c10-8-5-1-3-7-4-2-6-11-9(7)8/h1,3,5,10H,2,4,6H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H10O1S1
Molecular Weight 166.05
AlogP 2.43
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Polar Surface Area 20.23
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 30073-50-8
NORMAN SUSDAT
FDA SRS E7CDN4QVN9
PubChem 121617
ChemSpider 108520.0