Keyword(s): Human Metabolites
Molecule Category Free-form
UNII H4154A0WOP
EPA CompTox DTXSID7037553

Structure

InChI Key HHMCAJWVGYGUEF-UHFFFAOYSA-N
Smiles c1cc(ccc1[N+](=O)[O-])Oc2ccc(cc2[N+](=O)[O-])C(F)(F)F
InChI
InChI=1S/C13H7F3N2O5/c14-13(15,16)8-1-6-12(11(7-8)18(21)22)23-10-4-2-9(3-5-10)17(19)20/h1-7H

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H7F3N2O5
Molecular Weight 328.03
AlogP 4.31
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 4.0
Polar Surface Area 95.51
Heavy Atoms 23.0

Cross References

Resources Reference
CAS NUMBER 15457-05-3
NORMAN SUSDAT
FDA SRS H4154A0WOP
PubChem 27295
ChemSpider 25404.0