Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID2068765

Structure

InChI Key ULLVPKLPBOZYMK-UHFFFAOYSA-N
Smiles OCCN(CCO)c1ccc(cc1O)[N+]([O-])=O
InChI
InChI=1S/C10H14N2O5/c13-5-3-11(4-6-14)9-2-1-8(12(16)17)7-10(9)15/h1-2,7,13-15H,3-6H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H14N2O5
Molecular Weight 242.09
AlogP 0.09
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 6.0
Polar Surface Area 107.07
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 52551-67-4
NORMAN SUSDAT
PubChem 40411
ChemSpider 36916.0