Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 85WEE3RG9K
EPA CompTox DTXSID30872030

Structure

InChI Key VPTDIAYLYJBYQG-UHFFFAOYSA-N
Smiles Clc1cc(Cl)c2Oc3cc(Cl)c(Cl)cc3Oc2c1
InChI
InChI=1S/C12H4Cl4O2/c13-5-1-8(16)12-11(2-5)17-9-3-6(14)7(15)4-10(9)18-12/h1-4H

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H4Cl4O2
Molecular Weight 319.9
AlogP 6.2
Hydrogen Bond Acceptor 2.0
Polar Surface Area 18.46
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 50585-46-1
NORMAN SUSDAT
FDA SRS 85WEE3RG9K
PubChem 39732
ChemSpider 36329.0