Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID9074806

Structure

InChI Key XPARNGAWWCCOIM-UHFFFAOYSA-N
Smiles O=[N+]([O-])C=1C=C(C(F)=C(C1)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1/C6H2FN3O6/c7-6-4(9(13)14)1-3(8(11)12)2-5(6)10(15)16/h1-2H

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H5FN3O6
Molecular Weight 230.99
AlogP 1.55
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 3.0
Polar Surface Area 129.42
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 364-44-3
NORMAN SUSDAT
PubChem 97626