Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 15FG1M8OP9
EPA CompTox DTXSID1059440

Structure

InChI Key AQXYVFBSOOBBQV-UHFFFAOYSA-N
Smiles Nc1ccc(O)c2C(=O)c3ccccc3C(=O)c12
InChI
InChI=1S/C14H9NO3/c15-9-5-6-10(16)12-11(9)13(17)7-3-1-2-4-8(7)14(12)18/h1-6,16H,15H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H9N1O3
Molecular Weight 239.06
AlogP 1.75
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Polar Surface Area 80.39
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 116-85-8
NORMAN SUSDAT
FDA SRS 15FG1M8OP9
PubChem 8323
ChemSpider 8020.0