Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID80159348

Structure

InChI Key WFQOIJIXNFOYCM-UHFFFAOYSA-N
Smiles COC(=O)Cc1ccc(cc1[N+](=O)[O-])C(F)(F)F
InChI
InChI=1S/C10H8F3NO4/c1-18-9(15)4-6-2-3-7(10(11,12)13)5-8(6)14(16)17/h2-3,5H,4H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H8F3N1O4
Molecular Weight 263.04
AlogP 2.33
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 3.0
Polar Surface Area 69.44
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 13544-07-5
NORMAN SUSDAT
PubChem 83569
ChemSpider 75295.0