Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID90498376

Structure

InChI Key URDYTQYZXZKBQT-UHFFFAOYSA-N
Smiles [O-][N+](=O)c1cc2c(cc1Cl)[nH]cnc2=O
InChI
InChI=1S/C8H4ClN3O3/c9-5-2-6-4(1-7(5)12(14)15)8(13)11-3-10-6/h1-3H,(H,10,11,13)

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H4Cl1N3O3
Molecular Weight 224.99
AlogP 1.9
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 89.15
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 53449-14-2
NORMAN SUSDAT
PubChem 12441237
ChemSpider 11106907.0