Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID9066413

Structure

InChI Key MQFREHNTGKNSRH-UHFFFAOYSA-N
Smiles COc1cc(/C=C(C)/[N+](=O)[O-])c(OC)cc1
InChI
InChI=1S/C11H13NO4/c1-8(12(13)14)6-9-7-10(15-2)4-5-11(9)16-3/h4-7H,1-3H3/b8-6+

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H13N1O4
Molecular Weight 223.08
AlogP 2.34
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 4.0
Polar Surface Area 61.6
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 18790-57-3
NORMAN SUSDAT
PubChem 86789
ChemSpider 78287.0