Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 9E4Q4WLY55
EPA CompTox DTXSID6069327

Structure

InChI Key IMMNPCLCFUZRHP-UHFFFAOYSA-N
Smiles COc1cc(N2CCOCC2)c(OC)cc1[N+](=O)[O-]
InChI
InChI=1S/C12H16N2O5/c1-17-11-8-10(14(15)16)12(18-2)7-9(11)13-3-5-19-6-4-13/h7-8H,3-6H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H16N2O5
Molecular Weight 268.11
AlogP 1.45
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 4.0
Polar Surface Area 74.07
Heavy Atoms 19.0

Cross References

Resources Reference
CAS NUMBER 59411-71-1
NORMAN SUSDAT
FDA SRS 9E4Q4WLY55
PubChem 101048
ChemSpider 91294.0