Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID6071584

Structure

InChI Key XSTBDPPWAZQHLQ-UHFFFAOYSA-N
Smiles Nc1cc(Br)c(N)c2c1C(=O)c1c(cccc1[N+](=O)[O-])C2=O
InChI
InChI=1S/C14H8BrN3O4/c15-6-4-7(16)10-11(12(6)17)13(19)5-2-1-3-8(18(21)22)9(5)14(10)20/h1-4H,16-17H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H8Br1N3O4
Molecular Weight 360.97
AlogP 2.3
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 129.32
Heavy Atoms 22.0

Cross References

Resources Reference
CAS NUMBER 68516-55-2
NORMAN SUSDAT
PubChem 5485529
ChemSpider 4588692.0