Keyword(s): Human Metabolites
Molecule Category Free-form
UNII N3Q9LN57GP
EPA CompTox DTXSID60236323

Structure

InChI Key LKQUDAOAMBKKQW-UHFFFAOYSA-N
Smiles [O-][N+](C=1C=CC=CC1)(C)C
InChI
InChI=1/C8H11NO/c1-9(2,10)8-6-4-3-5-7-8/h3-7H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H12NO
Molecular Weight 137.08
AlogP 1.75
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 23.06
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 874-52-2
NORMAN SUSDAT
FDA SRS N3Q9LN57GP
PubChem 950