Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10156668

Structure

InChI Key ROCVGJLXIARCAC-UHFFFAOYSA-N
Smiles Nc1c(O)cc(O)cc1
InChI
InChI=1S/C6H7NO2/c7-5-2-1-4(8)3-6(5)9/h1-3,8-9H,7H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H7N1O2
Molecular Weight 125.05
AlogP 0.68
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 3.0
Polar Surface Area 66.48
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 13066-95-0
NORMAN SUSDAT
PubChem 432827
ChemSpider 66961.0