Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID80937784

Structure

InChI Key URIZGFKLZDNSIH-UHFFFAOYSA-N
Smiles O=[N+]([O-])C(=CC1=CC(OC)=C2OCOC2=C1)C
InChI
InChI=1/C11H11NO5/c1-7(12(13)14)3-8-4-9(15-2)11-10(5-8)16-6-17-11/h3-5H,6H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H12NO5
Molecular Weight 237.06
AlogP 2.06
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 3.0
Polar Surface Area 70.83
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 17055-07-1
NORMAN SUSDAT
PubChem 86502