Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10992381

Structure

InChI Key ZGIUTJWCSIHWGS-UHFFFAOYSA-N
Smiles O=C(OC)C1=CC=C(OC)C(OC)=C1[N+](=O)[O-]
InChI
InChI=1/C10H11NO6/c1-15-7-5-4-6(10(12)17-3)8(11(13)14)9(7)16-2/h4-5H,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H12NO6
Molecular Weight 241.06
AlogP 1.4
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 4.0
Polar Surface Area 87.9
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 71750-43-1
NORMAN SUSDAT
PubChem 3018264