Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID00234904

Structure

InChI Key NSOJHZNYFZPPGB-UHFFFAOYSA-N
Smiles COc1c(NC(=O)c2cc(c(O)cc2)[N+](=O)[O-])ccc(c1)c1cc(OC)c(NC(=O)c2cc(c(O)cc2)[N+](=O)[O-])cc1
InChI
InChI=1S/C28H22N4O10/c1-41-25-13-15(3-7-19(25)29-27(35)17-5-9-23(33)21(11-17)31(37)38)16-4-8-20(26(14-16)42-2)30-28(36)18-6-10-24(34)22(12-18)32(39)40/h3-14,33-34H,1-2H3,(H,29,35)(H,30,36)

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H22N4O10
Molecular Weight 574.13
AlogP 5.87
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 9.0
Polar Surface Area 210.38
Heavy Atoms 42.0

Cross References

Resources Reference
CAS NUMBER 85650-62-0
NORMAN SUSDAT
PubChem 56842330
ChemSpider 35790030.0