Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID1066578

Structure

InChI Key DYALWCKAJBVSBZ-UHFFFAOYSA-N
Smiles Oc1ccc(Nc2ccccc2)c2c1C(=O)c1c(C2=O)c(ccc1O)[N+](=O)[O-]
InChI
InChI=1S/C20H12N2O6/c23-13-8-6-11(21-10-4-2-1-3-5-10)15-17(13)20(26)18-14(24)9-7-12(22(27)28)16(18)19(15)25/h1-9,21,23-24H

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H12N2O6
Molecular Weight 376.07
AlogP 3.53
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 129.77
Heavy Atoms 28.0

Cross References

Resources Reference
CAS NUMBER 20241-76-3
NORMAN SUSDAT
PubChem 102057906
ChemSpider 4575739.0