Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID6067333

Structure

InChI Key BALJRXVQKKKPAL-UHFFFAOYSA-N
Smiles Clc1c(Cl)c(Cl)c(Cl)c(c1)C(=O)Nc1cccc2c1C(=O)c1cccc(NC(=O)c3cc(Cl)c(Cl)c(Cl)c3Cl)c1C2=O
InChI
InChI=1S/C28H10Cl8N2O4/c29-13-7-11(19(31)23(35)21(13)33)27(41)37-15-5-1-3-9-17(15)26(40)10-4-2-6-16(18(10)25(9)39)38-28(42)12-8-14(30)22(34)24(36)20(12)32/h1-8H,(H,37,41)(H,38,42)

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H10Cl8N2O4
Molecular Weight 717.81
AlogP 10.96
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 99.32
Heavy Atoms 42.0

Cross References

Resources Reference
CAS NUMBER 27685-83-2
NORMAN SUSDAT
PubChem 119697
ChemSpider 106873.0