Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID4070453

Structure

InChI Key CYFBWXFZAJZLJR-UHFFFAOYSA-N
Smiles ONc1ccc(O)c2c1C(=O)c1c(NO)ccc(O)c1C2=O
InChI
InChI=1S/C14H10N2O6/c17-7-3-1-5(15-21)9-11(7)14(20)12-8(18)4-2-6(16-22)10(12)13(9)19/h1-4,15-18,21-22H

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H10N2O6
Molecular Weight 302.05
AlogP 1.48
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 6.0
Number of Rotational Bond 2.0
Polar Surface Area 139.12
Heavy Atoms 22.0

Cross References

Resources Reference
CAS NUMBER 66304-06-1
NORMAN SUSDAT
PubChem 5484782
ChemSpider 4588603.0