Keyword(s): Human Metabolites
Molecule Category Free-form
UNII H2FKY88FCN
EPA CompTox DTXSID201002873

Structure

InChI Key QANVLXVFIRTXFG-UHFFFAOYSA-N
Smiles O=C(OCC)C1=CC(Br)=C(N)C(=C1)[N+](=O)[O-]
InChI
InChI=1/C9H9BrN2O4/c1-2-16-9(13)5-3-6(10)8(11)7(4-5)12(14)15/h3-4H,2,11H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H10BrN2O4
Molecular Weight 287.97
AlogP 2.12
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 95.46
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 82760-42-7
NORMAN SUSDAT
FDA SRS H2FKY88FCN
PubChem 3019079