Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30205167

Structure

InChI Key GROCBQWLHMMTLP-UHFFFAOYSA-N
Smiles CCc1ccc2C(=O)c3ccccc3C(=O)c2c1[N+](=O)[O-]
InChI
InChI=1S/C16H11NO4/c1-2-9-7-8-12-13(14(9)17(20)21)16(19)11-6-4-3-5-10(11)15(12)18/h3-8H,2H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H11N1O4
Molecular Weight 281.07
AlogP 2.93
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 2.0
Polar Surface Area 77.28
Heavy Atoms 21.0

Cross References

Resources Reference
CAS NUMBER 56600-58-9
NORMAN SUSDAT
PubChem 41935
ChemSpider 38259.0