Keyword(s): Human Metabolites
Molecule Category Free-form
UNII PV5DQN38UK
EPA CompTox DTXSID30229489

Structure

InChI Key MWUSAETYTBNPDG-UHFFFAOYSA-N
Smiles Clc1ccc(cc1)C(=O)OC(=O)c1ccc(Cl)cc1
InChI
InChI=1S/C14H8Cl2O3/c15-11-5-1-9(2-6-11)13(17)19-14(18)10-3-7-12(16)8-4-10/h1-8H

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H8Cl2O3
Molecular Weight 293.99
AlogP 3.99
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 43.37
Heavy Atoms 19.0

Cross References

Resources Reference
CAS NUMBER 790-41-0
NORMAN SUSDAT
FDA SRS PV5DQN38UK
PubChem 69923
ChemSpider 63118.0