Keyword(s): Human Metabolites
Molecule Category Free-form
UNII KT52363RI5
EPA CompTox DTXSID6060638

Structure

InChI Key YPKBCLZFIYBSHK-UHFFFAOYSA-N
Smiles Cc1ccc2[nH]ccc2c1
InChI
InChI=1S/C9H9N/c1-7-2-3-9-8(6-7)4-5-10-9/h2-6,10H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H9N1
Molecular Weight 131.07
AlogP 2.48
Hydrogen Bond Donor 1.0
Polar Surface Area 15.79
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 614-96-0
NORMAN SUSDAT
FDA SRS KT52363RI5
PubChem 11978
ChemSpider 11483.0