Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 0H4J36GB7B
EPA CompTox DTXSID5067970

Structure

InChI Key PVRYOKQFLBSILA-UHFFFAOYSA-N
Smiles CC(=O)c1ccc(C)nc1
InChI
InChI=1S/C8H9NO/c1-6-3-4-8(5-9-6)7(2)10/h3-5H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H9N1O1
Molecular Weight 135.07
AlogP 1.59
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 29.96
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 36357-38-7
NORMAN SUSDAT
FDA SRS 0H4J36GB7B
PubChem 95292
ChemSpider 28683.0