Keyword(s): Human Metabolites
Molecule Category Free-form
UNII XBH17NOG6U
EPA CompTox DTXSID3062736

Structure

InChI Key LVIYTMFDCXRSDL-UHFFFAOYSA-N
Smiles COc1ccc2[se]c(C)nc2c1
InChI
InChI=1S/C9H9NOSe/c1-6-10-8-5-7(11-2)3-4-9(8)12-6/h3-5H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H9N1O1Se1
Molecular Weight 226.98
AlogP 1.61
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 22.12
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 2946-17-0
NORMAN SUSDAT
FDA SRS XBH17NOG6U
PubChem 76274
ChemSpider 68753.0