Keyword(s): Human Metabolites
Molecule Category Free-form
UNII Y3J9EE48XU
EPA CompTox DTXSID40239933

Structure

InChI Key ILPBPWRYTWVDGD-UHFFFAOYSA-N
Smiles CCOC(=O)c1cc(cc(c1)[N+](=O)[O-])C(=O)Cl
InChI
InChI=1S/C10H8ClNO5/c1-2-17-10(14)7-3-6(9(11)13)4-8(5-7)12(15)16/h3-5H,2H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H8Cl1N1O5
Molecular Weight 257.01
AlogP 2.15
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 4.0
Polar Surface Area 86.51
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 93951-16-7
NORMAN SUSDAT
FDA SRS Y3J9EE48XU
PubChem 3023043
ChemSpider 2289361.0