Keyword(s): Human Metabolites
Molecule Category Free-form
UNII ARY8E9KP69
EPA CompTox DTXSID10227261

Structure

InChI Key HGBCPYMIZWPKMI-UHFFFAOYSA-N
Smiles O=C(N1CC1)c1ccccc1
InChI
InChI=1S/C9H9NO/c11-9(10-6-7-10)8-4-2-1-3-5-8/h1-5H,6-7H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H9N1O1
Molecular Weight 147.07
AlogP 1.14
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 20.08
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 7646-66-4
NORMAN SUSDAT
FDA SRS ARY8E9KP69
PubChem 24286
ChemSpider 22706.0