Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10923630

Structure

InChI Key JXZFHXISNKUPLK-UHFFFAOYSA-N
Smiles [N-]=[N+]=C1C=CC(O)C(=C1)C(=O)O
InChI
InChI=1/C7H6N2O3/c8-9-4-1-2-6(10)5(3-4)7(11)12/h1-3,6,10H,(H,11,12)

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H7N2O3
Molecular Weight 166.04
AlogP -0.4
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 93.93
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 121-13-1
NORMAN SUSDAT