Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 2HC7X6T2RR
EPA CompTox DTXSID00180836

Structure

InChI Key ZILSBZLQGRBMOR-UHFFFAOYSA-N
Smiles NCc1ccc2OCOc2c1
InChI
InChI=1S/C8H9NO2/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-3H,4-5,9H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H9N1O2
Molecular Weight 151.06
AlogP 0.87
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 44.48
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 2620-50-0
NORMAN SUSDAT
FDA SRS 2HC7X6T2RR
PubChem 75799
ChemSpider 68308.0