Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60721289

Structure

InChI Key SOGFVOVSOPPQPF-UHFFFAOYSA-N
Smiles Clc1cc2c3c(cc(Cl)c4c5c(Cl)cc6c7c(cc(Cl)c(c1c34)c57)c(=O)[nH]c6=O)c(=O)[nH]c2=O
InChI
InChI=1S/C24H6Cl4N2O4/c25-9-1-5-13-6(22(32)29-21(5)31)2-11(27)17-18-12(28)4-8-14-7(23(33)30-24(8)34)3-10(26)16(20(14)18)15(9)19(13)17/h1-4H,(H,29,31,32)(H,30,33,34)

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H6Cl4N2O4
Molecular Weight 525.91
AlogP 7.27
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Polar Surface Area 99.32
Heavy Atoms 34.0

Cross References

Resources Reference
CAS NUMBER 115662-06-1
NORMAN SUSDAT
PubChem 57346880
ChemSpider 28686068.0