Keyword(s): Human Metabolites
Molecule Category Free-form
UNII W8U2VX5QRE
EPA CompTox DTXSID00184137

Structure

InChI Key VJQHQIRKHZXMQF-UHFFFAOYSA-N
Smiles Oc1c2cc(ccc2cc(c1)c1ccccc1)[N+](=O)[O-]
InChI
InChI=1S/C16H11NO3/c18-16-9-13(11-4-2-1-3-5-11)8-12-6-7-14(17(19)20)10-15(12)16/h1-10,18H

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H11N1O3
Molecular Weight 265.07
AlogP 4.12
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 63.37
Heavy Atoms 20.0

Cross References

Resources Reference
CAS NUMBER 30069-74-0
NORMAN SUSDAT
FDA SRS W8U2VX5QRE
PubChem 121615
ChemSpider 108518.0