Keyword(s): Human Metabolites
Molecule Category Free-form
UNII RQ5L227PAH
EPA CompTox DTXSID6066816

Structure

InChI Key UMELTKSLWXJXNZ-UHFFFAOYSA-N
Smiles COC(=O)c1cc(cc(c1O)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C8H6N2O7/c1-17-8(12)5-2-4(9(13)14)3-6(7(5)11)10(15)16/h2-3,11H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H6N2O7
Molecular Weight 242.02
AlogP 1.0
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 132.81
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 22633-33-6
NORMAN SUSDAT
FDA SRS RQ5L227PAH
PubChem 89779
ChemSpider 81036.0