Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30974760

Structure

InChI Key AOANPIGDKLHHIC-UHFFFAOYSA-N
Smiles O=C(O)C=1C=C(C(N)=CC1OC)[N+](=O)[O-]
InChI
InChI=1/C8H8N2O5/c1-15-7-3-5(9)6(10(13)14)2-4(7)8(11)12/h2-3H,9H2,1H3,(H,11,12)

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H9N2O5
Molecular Weight 212.04
AlogP 0.88
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 115.69
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 59338-90-8
NORMAN SUSDAT
PubChem 101016