Keyword(s): Human Metabolites
Molecule Category Free-form
UNII ZPE5W4ED20
EPA CompTox DTXSID1059600

Structure

InChI Key VOZLLWQPJJSWPR-UHFFFAOYSA-N
Smiles [O-][N+](=O)c1cccc2c1C(=O)c1c(c(Cl)ccc1)C2=O
InChI
InChI=1S/C14H6ClNO4/c15-9-5-1-3-7-11(9)13(17)8-4-2-6-10(16(19)20)12(8)14(7)18/h1-6H

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H6Cl1N1O4
Molecular Weight 287.0
AlogP 3.02
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 1.0
Polar Surface Area 77.28
Heavy Atoms 20.0

Cross References

Resources Reference
CAS NUMBER 129-40-8
NORMAN SUSDAT
FDA SRS ZPE5W4ED20
PubChem 8510
ChemSpider 8196.0