Keyword(s): Human Metabolites
Molecule Category Free-form
UNII G359FGQ2RB
EPA CompTox DTXSID201043756

Structure

InChI Key GQKXCBCSVYJUMI-YCLPISNKNA-N
Smiles Cc1c(=O)c(c(oc1C2C/C(=C/C(=C/c3ccc(cc3)[N+](=O)[O-])/C)/CO2)OC)C
InChI
InChI=1/C22H23NO6/c1-13(9-16-5-7-18(8-6-16)23(25)26)10-17-11-19(28-12-17)21-14(2)20(24)15(3)22(27-4)29-21/h5-10,19H,11-12H2,1-4H3/b13-9+,17-10-/t19-/s2

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H23N1O6
Molecular Weight 397.15
AlogP 4.66
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 5.0
Polar Surface Area 91.81
Heavy Atoms 29.0

Cross References

Resources Reference
CAS NUMBER 2825-00-5
NORMAN SUSDAT
FDA SRS G359FGQ2RB
PubChem 5917954
ChemSpider 4747371.0