Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50574044

Structure

InChI Key FSDBXQYHHCUEIE-UHFFFAOYSA-N
Smiles OCc1coc(n1)-c1ccccc1
InChI
InChI=1S/C10H9NO2/c12-6-9-7-13-10(11-9)8-4-2-1-3-5-8/h1-5,7,12H,6H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H9N1O2
Molecular Weight 175.06
AlogP 1.83
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 46.26
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 59398-98-0
NORMAN SUSDAT
PubChem 15555156
ChemSpider 11393340.0