Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60990175

Structure

InChI Key FKBCBLAWZJRHSP-FNORWQNLSA-N
Smiles [O-][N+]1=CC=C(C=NO)C=C1
InChI
InChI=1/C6H6N2O2/c9-7-5-6-1-3-8(10)4-2-6/h1-5,9H

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H7N2O2
Molecular Weight 138.04
AlogP 0.13
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 59.53
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 699-07-0
NORMAN SUSDAT