Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID80947020

Structure

InChI Key RFESWJXQFMZDBQ-UHFFFAOYSA-N
Smiles [O-][N+]1=CC(O)=CC=C1C
InChI
InChI=1/C6H7NO2/c1-5-2-3-6(8)4-7(5)9/h2-4,8H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H8NO2
Molecular Weight 125.05
AlogP 0.33
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Polar Surface Area 47.17
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 24207-00-9
NORMAN SUSDAT
PubChem 90406