Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 3C7AG4U84M
EPA CompTox DTXSID20216641

Structure

InChI Key LKOZHLXUWUBRDK-UHFFFAOYSA-N
Smiles [O-][N+](=O)c1ccc2C(=O)OC(=O)c3c2c1ccc3
InChI
InChI=1S/C12H5NO5/c14-11-7-3-1-2-6-9(13(16)17)5-4-8(10(6)7)12(15)18-11/h1-5H

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H5N1O5
Molecular Weight 243.02
AlogP 2.06
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 1.0
Polar Surface Area 86.51
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 6642-29-1
NORMAN SUSDAT
FDA SRS 3C7AG4U84M
PubChem 81150
ChemSpider 73216.0