Keyword(s): Human Metabolites
Molecule Category Free-form
UNII CM7E3BR2XN
EPA CompTox DTXSID00230840

Structure

InChI Key QUXBARPXUAPKDG-UHFFFAOYSA-N
Smiles Nc1c(O)cc(O)c2c1C(=O)c1ccccc1C2=O
InChI
InChI=1S/C14H9NO4/c15-12-9(17)5-8(16)10-11(12)14(19)7-4-2-1-3-6(7)13(10)18/h1-5,16-17H,15H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H9N1O4
Molecular Weight 255.05
AlogP 1.46
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 3.0
Polar Surface Area 100.62
Heavy Atoms 19.0

Cross References

Resources Reference
CAS NUMBER 81-51-6
NORMAN SUSDAT
FDA SRS CM7E3BR2XN
PubChem 6682
ChemSpider 6430.0