Keyword(s): Human Metabolites
Molecule Category Free-form
UNII V9PWB6PLS8
EPA CompTox DTXSID90196986

Structure

InChI Key VOCGTJXVKKCXJH-UHFFFAOYSA-N
Smiles Clc1cc2c([nH]c(=O)oc2=O)c(Cl)c1
InChI
InChI=1S/C8H3Cl2NO3/c9-3-1-4-6(5(10)2-3)11-8(13)14-7(4)12/h1-2H,(H,11,13)

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H3Cl2N1O3
Molecular Weight 230.95
AlogP 2.2
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Polar Surface Area 63.33
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 4693-00-9
NORMAN SUSDAT
FDA SRS V9PWB6PLS8
PubChem 78413
ChemSpider 70782.0