Keyword(s): Human Metabolites
Molecule Category Free-form
UNII S96ACA56WA
EPA CompTox DTXSID80198277

Structure

InChI Key IQRVLVXGJGIZCY-UHFFFAOYSA-N
Smiles Oc1c(cc(Cl)c(Cl)c1Cl)C(=O)Cl
InChI
InChI=1S/C7H2Cl4O2/c8-3-1-2(7(11)13)6(12)5(10)4(3)9/h1,12H

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H2Cl4O2
Molecular Weight 257.88
AlogP 3.73
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 37.3
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 50274-83-4
NORMAN SUSDAT
FDA SRS S96ACA56WA
PubChem 3016509
ChemSpider 2284444.0