Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID5068732

Structure

InChI Key RASPFILDTJZROS-UHFFFAOYSA-N
Smiles [O-][N+](=O)c1cc2c(NCOC2=O)c2c1C(=O)c1c(cccc1)C2=O
InChI
InChI=1S/C16H8N2O6/c19-14-7-3-1-2-4-8(7)15(20)12-11(14)10(18(22)23)5-9-13(12)17-6-24-16(9)21/h1-5,17H,6H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H8N2O6
Molecular Weight 324.04
AlogP 1.91
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 115.61
Heavy Atoms 24.0

Cross References

Resources Reference
CAS NUMBER 52298-01-8
NORMAN SUSDAT
PubChem 104142
ChemSpider 84191.0