Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40198677

Structure

InChI Key QSDOKFGRSJQNMX-UHFFFAOYSA-N
Smiles NCCOc1ccc(O)cc1
InChI
InChI=1S/C8H11NO2/c9-5-6-11-8-3-1-7(10)2-4-8/h1-4,10H,5-6,9H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H11N1O2
Molecular Weight 153.08
AlogP 0.73
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 55.48
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 50634-76-9
NORMAN SUSDAT
PubChem 3016535
ChemSpider 2284469.0