Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50198845

Structure

InChI Key ORYGDXAYCHIBLC-UHFFFAOYSA-N
Smiles Clc1c2C(=O)OC(=O)c3cccc(cc1)c23
InChI
InChI=1S/C12H5ClO3/c13-8-5-4-6-2-1-3-7-9(6)10(8)12(15)16-11(7)14/h1-5H

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H5Cl1O3
Molecular Weight 231.99
AlogP 2.8
Hydrogen Bond Acceptor 3.0
Polar Surface Area 43.37
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 50817-72-6
NORMAN SUSDAT
PubChem 6452263
ChemSpider 4954701.0