Keyword(s): Human Metabolites
Molecule Category Free-form
UNII I8BWY8K43U
EPA CompTox DTXSID40876903

Structure

InChI Key PUZORFQMRDHKBT-UHFFFAOYSA-N
Smiles c1cc(C)ccc1C(=O)N(CC)CC
InChI
InChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-10(3)7-9-11/h6-9H,4-5H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H17N1O1
Molecular Weight 191.13
AlogP 2.48
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 20.31
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 2728-05-4
NORMAN SUSDAT
FDA SRS I8BWY8K43U
PubChem 75946
ChemSpider 68449.0