Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 6DPT9AB2NK
EPA CompTox DTXSID9052133

Structure

InChI Key LPAGFVYQRIESJQ-UHFFFAOYSA-N
Smiles C1CC2=CC=CC=C2N1
InChI
InChI=1S/C8H9N/c1-2-4-8-7(3-1)5-6-9-8/h1-4,9H,5-6H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H9N1
Molecular Weight 119.07
AlogP 1.65
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Polar Surface Area 12.03
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 496-15-1
NORMAN SUSDAT
FDA SRS 6DPT9AB2NK
PubChem 10328
ChemSpider 9905.0