Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60217056

Structure

InChI Key VPVAFLFJAAPHKI-UHFFFAOYSA-N
Smiles COc1cc(C(=O)O)c(c(OC)c1OC)[N+](=O)[O-]
InChI
InChI=1S/C10H11NO7/c1-16-6-4-5(10(12)13)7(11(14)15)9(18-3)8(6)17-2/h4H,1-3H3,(H,12,13)

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H11N1O7
Molecular Weight 257.05
AlogP 1.32
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 108.13
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 66907-52-6
NORMAN SUSDAT
PubChem 97116
ChemSpider 87663.0