Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40909624

Structure

InChI Key PYBFOSCCWZPUSC-UHFFFAOYSA-N
Smiles O=C(OCC)C=1C=C(C=C(C1)[N+](=O)[O-])C(=O)OCC
InChI
InChI=1/C12H13NO6/c1-3-18-11(14)8-5-9(12(15)19-4-2)7-10(6-8)13(16)17/h5-7H,3-4H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H14NO6
Molecular Weight 267.07
AlogP 1.95
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 5.0
Polar Surface Area 95.74
Heavy Atoms 19.0

Cross References

Resources Reference
CAS NUMBER 10560-13-1
NORMAN SUSDAT
PubChem 82726