Keyword(s): Human Metabolites
Molecule Category Free-form
UNII BC6PHE5AUM
EPA CompTox DTXSID1063695

Structure

InChI Key HCEIEWYPDCDNNU-UHFFFAOYSA-N
Smiles COC(=O)c1cc(OC)c(OC)c(OC)c1[N+](=O)[O-]
InChI
InChI=1S/C11H13NO7/c1-16-7-5-6(11(13)19-4)8(12(14)15)10(18-3)9(7)17-2/h5H,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H13N1O7
Molecular Weight 271.07
AlogP 1.41
Hydrogen Bond Acceptor 7.0
Number of Rotational Bond 5.0
Polar Surface Area 97.13
Heavy Atoms 19.0

Cross References

Resources Reference
CAS NUMBER 5081-42-5
NORMAN SUSDAT
FDA SRS BC6PHE5AUM
PubChem 78765
ChemSpider 71104.0