Keyword(s): Human Metabolites
Molecule Category Free-form
UNII AXS9XA3UV7
EPA CompTox DTXSID80177461

Structure

InChI Key RRJBUFUVPLLLJD-UHFFFAOYSA-N
Smiles CC(C)OC(=O)c1cc(c(C)cc1)[N+](=O)[O-]
InChI
InChI=1S/C11H13NO4/c1-7(2)16-11(13)9-5-4-8(3)10(6-9)12(14)15/h4-7H,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H13N1O4
Molecular Weight 223.08
AlogP 2.47
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 3.0
Polar Surface Area 69.44
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 22913-12-8
NORMAN SUSDAT
FDA SRS AXS9XA3UV7
PubChem 89900
ChemSpider 81149.0