Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 77OXT3492A
EPA CompTox DTXSID20180671

Structure

InChI Key HWWIVWKTKZAORO-UHFFFAOYSA-N
Smiles Oc1ccc2OCCNc2c1
InChI
InChI=1S/C8H9NO2/c10-6-1-2-8-7(5-6)9-3-4-11-8/h1-2,5,9-10H,3-4H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H9N1O2
Molecular Weight 151.06
AlogP 1.2
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Polar Surface Area 41.49
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 26021-57-8
NORMAN SUSDAT
FDA SRS 77OXT3492A
PubChem 117709
ChemSpider 105189.0