Keyword(s): Human Metabolites
Molecule Category Free-form
UNII L7EK4DU9BL
EPA CompTox DTXSID80239912

Structure

InChI Key BZWJOZNPOSYQTJ-UHFFFAOYSA-N
Smiles Cc1c(O)c(O)ccc1N
InChI
InChI=1S/C7H9NO2/c1-4-5(8)2-3-6(9)7(4)10/h2-3,9-10H,8H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H9N1O2
Molecular Weight 139.06
AlogP 0.99
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 3.0
Polar Surface Area 66.48
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 93940-92-2
NORMAN SUSDAT
FDA SRS L7EK4DU9BL
PubChem 3022991
ChemSpider 2289325.0