Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 9CH4Q34B2G
EPA CompTox DTXSID50143618

Structure

InChI Key MIZIOHLLYXVEHJ-UHFFFAOYSA-N
Smiles OCCN(CCO)Cc1ccccc1
InChI
InChI=1S/C11H17NO2/c13-8-6-12(7-9-14)10-11-4-2-1-3-5-11/h1-5,13-14H,6-10H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H17N1O2
Molecular Weight 195.13
AlogP 0.47
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 43.7
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 101-32-6
NORMAN SUSDAT
FDA SRS 9CH4Q34B2G
PubChem 7553
ChemSpider 7272.0