Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID00203756

Structure

InChI Key FBRGWNDXBBWEHK-UHFFFAOYSA-N
Smiles CCCNCCOc1ccccc1
InChI
InChI=1S/C11H17NO/c1-2-8-12-9-10-13-11-6-4-3-5-7-11/h3-7,12H,2,8-10H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H17N1O1
Molecular Weight 179.13
AlogP 2.07
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 21.26
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 55246-89-4
NORMAN SUSDAT
PubChem 6453152
ChemSpider 4955545.0