Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID00884822

Structure

InChI Key BXCXWQRPMVCUKU-UHFFFAOYSA-N
Smiles O=[N+]([O-])C=1C=C(C=C(C1N(CCO)CCC)[N+](=O)[O-])C(F)(F)F
InChI
InChI=1/C12H14F3N3O5/c1-2-3-16(4-5-19)11-9(17(20)21)6-8(12(13,14)15)7-10(11)18(22)23/h6-7,19H,2-5H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H16F3N3O5
Molecular Weight 337.09
AlogP 2.73
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 7.0
Polar Surface Area 109.75
Heavy Atoms 23.0

Cross References

Resources Reference
CAS NUMBER 42452-55-1
NORMAN SUSDAT
PubChem 170654