Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70204311

Structure

InChI Key LLAZQXZGAVBLRX-UHFFFAOYSA-N
Smiles COC(=O)N1C(=O)C=CC1=O
InChI
InChI=1S/C6H5NO4/c1-11-6(10)7-4(8)2-3-5(7)9/h2-3H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H5N1O4
Molecular Weight 155.02
AlogP -0.32
Hydrogen Bond Acceptor 4.0
Polar Surface Area 63.68
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 55750-48-6
NORMAN SUSDAT
PubChem 580610
ChemSpider 234156.0