Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 900M2HXF1R
EPA CompTox DTXSID9060285

Structure

InChI Key VSRSQDMWBSKNSF-UHFFFAOYSA-N
Smiles CC(C)OC(=O)c1cnccc1
InChI
InChI=1S/C9H11NO2/c1-7(2)12-9(11)8-4-3-5-10-6-8/h3-7H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H11N1O2
Molecular Weight 165.08
AlogP 1.65
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 39.19
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 553-60-6
NORMAN SUSDAT
FDA SRS 900M2HXF1R
PubChem 68379
ChemSpider 61665.0