Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 0448DT2KKS
EPA CompTox DTXSID10146483

Structure

InChI Key NJZCRXQWPNNJNB-UHFFFAOYSA-N
Smiles OCCNc1ccc(cc1[N+]([O-])=O)C(F)(F)F
InChI
InChI=1S/C9H9F3N2O3/c10-9(11,12)6-1-2-7(13-3-4-15)8(5-6)14(16)17/h1-2,5,13,15H,3-4H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H9F3N2O3
Molecular Weight 250.06
AlogP 2.02
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 75.4
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 10442-83-8
NORMAN SUSDAT
FDA SRS 0448DT2KKS
PubChem 2799157
ChemSpider 2077896.0