Keyword(s): Human Metabolites
Molecule Category Free-form
UNII UN2X35RW4F
EPA CompTox DTXSID0062848

Structure

InChI Key GUASOEMIAFJCCZ-UHFFFAOYSA-N
Smiles F[B-](F)(F)F.COc1cc([N+]#N)c(OC)cc1
InChI
InChI=1S/C8H9N2O2/c1-11-6-3-4-8(12-2)7(5-6)10-9/h3-5H,1-2H3/q+1

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H9N2O2
Molecular Weight 165.07
AlogP 2.19
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 46.61
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 3108-15-4
NORMAN SUSDAT
FDA SRS UN2X35RW4F
PubChem 20341068
ChemSpider 15288195.0