Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 34OB5D19MK
EPA CompTox DTXSID10148043

Structure

InChI Key SSOURMYKACOBIV-UHFFFAOYSA-N
Smiles O=n1ccc(c(c1)C)N(=O)=O
InChI
InChI=1S/C6H6N2O3/c1-5-4-7(9)3-2-6(5)8(10)11/h2-4H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H6N2O3
Molecular Weight 154.04
AlogP 0.54
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 1.0
Polar Surface Area 70.08
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 1074-98-2
NORMAN SUSDAT
FDA SRS 34OB5D19MK
PubChem 70633
ChemSpider 13662.0