Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 5R219M9TJF
EPA CompTox DTXSID1059282

Structure

InChI Key LSBDFXRDZJMBSC-UHFFFAOYSA-N
Smiles NC(=O)Cc1ccccc1
InChI
InChI=1S/C8H9NO/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,9,10)

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H9N1O1
Molecular Weight 135.07
AlogP 1.76
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 44.08
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 103-81-1
NORMAN SUSDAT
FDA SRS 5R219M9TJF
PubChem 7680
ChemSpider 7397.0