Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID2073067

Structure

InChI Key CFPXMCKUVHXIKD-UHFFFAOYSA-N
Smiles OCCc1ccc(Nc2c3C(=O)c4c(ccc(O)c4C(=O)c3c(O)cc2)[N+](=O)[O-])cc1
InChI
InChI=1S/C22H16N2O7/c25-10-9-11-1-3-12(4-2-11)23-13-5-7-15(26)19-17(13)21(28)18-14(24(30)31)6-8-16(27)20(18)22(19)29/h1-8,23,25-27H,9-10H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H16N2O7
Molecular Weight 420.1
AlogP 3.06
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 5.0
Polar Surface Area 150.0
Heavy Atoms 31.0

Cross References

Resources Reference
CAS NUMBER 115341-07-6
NORMAN SUSDAT
PubChem 102055969
ChemSpider 4588302.0