Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 1QD5579F1A
EPA CompTox DTXSID90196264

Structure

InChI Key HEGLMCPFDADCAQ-UHFFFAOYSA-N
Smiles Clc1ccc(Cl)c2c1C(=O)OC2=O
InChI
InChI=1S/C8H2Cl2O3/c9-3-1-2-4(10)6-5(3)7(11)13-8(6)12/h1-2H

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H2Cl2O3
Molecular Weight 215.94
AlogP 2.3
Hydrogen Bond Acceptor 3.0
Polar Surface Area 43.37
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 4466-59-5
NORMAN SUSDAT
FDA SRS 1QD5579F1A
PubChem 78218
ChemSpider 70594.0