Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 9MM61IM2B5
EPA CompTox DTXSID70210452

Structure

InChI Key ASAOLTVUTGZJST-UHFFFAOYSA-N
Smiles [Cl-].[NH3+]c1ccc(Oc2ccc(cc2)[N+](=O)[O-])cc1
InChI
InChI=1S/C12H10N2O3/c13-9-1-5-11(6-2-9)17-12-7-3-10(4-8-12)14(15)16/h1-8H,13H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H10N2O3
Molecular Weight 230.07
AlogP 2.97
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 78.39
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 6149-33-3
NORMAN SUSDAT
FDA SRS 9MM61IM2B5
PubChem 80251
ChemSpider 72493.0