Keyword(s): Human Metabolites
Molecule Category Free-form
UNII NR8ELP9QT2
EPA CompTox DTXSID80173221

Structure

InChI Key DQTOZIJNMYYCJE-UHFFFAOYSA-N
Smiles COC(=O)c1cc(cc(c1)C(=O)Cl)[N+](=O)[O-]
InChI
InChI=1S/C9H6ClNO5/c1-16-9(13)6-2-5(8(10)12)3-7(4-6)11(14)15/h2-4H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H6Cl1N1O5
Molecular Weight 242.99
AlogP 1.76
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 3.0
Polar Surface Area 86.51
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 1955-04-0
NORMAN SUSDAT
FDA SRS NR8ELP9QT2
PubChem 74774
ChemSpider 67345.0