Keyword(s): Human Metabolites
Molecule Category Free-form
UNII W8TYE9V9BX
EPA CompTox DTXSID601016511

Structure

InChI Key CYZWCBZIBJLKCV-UHFFFAOYSA-N
Smiles CCCN(C(CC)C(=O)N(C)C)C(=O)C=CC
InChI
InChI=1S/C13H24N2O2/c1-6-9-12(16)15(10-7-2)11(8-3)13(17)14(4)5/h6,9,11H,7-8,10H2,1-5H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H24N2O2
Molecular Weight 240.18
AlogP 1.67
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 40.62
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 3544-46-5
NORMAN SUSDAT
FDA SRS W8TYE9V9BX
PubChem 19064
ChemSpider 4520360.0