Keyword(s): Human Metabolites
Molecule Category Free-form
UNII H2A73MNC3R
EPA CompTox DTXSID10236454

Structure

InChI Key IXBNDVAWTMCRPT-UHFFFAOYSA-N
Smiles Cc1cccc2c1sc1ccccc1c2=O
InChI
InChI=1S/C14H10OS/c1-9-5-4-7-11-13(15)10-6-2-3-8-12(10)16-14(9)11/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 87548-97-8
NORMAN SUSDAT
FDA SRS H2A73MNC3R
PubChem 3021152
ChemSpider 2287843.0