Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 3D8E5U4HSE
EPA CompTox DTXSID0059089

Structure

InChI Key JIKUXBYRTXDNIY-UHFFFAOYSA-N
Smiles CN(C=O)c1ccccc1
InChI
InChI=1S/C8H9NO/c1-9(7-10)8-5-3-2-4-6-8/h2-7H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H9N1O1
Molecular Weight 135.07
AlogP 1.28
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 20.31
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 93-61-8
NORMAN SUSDAT
FDA SRS 3D8E5U4HSE
PubChem 66737
ChemSpider 60103.0