Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 547L983MV2
EPA CompTox DTXSID80185627

Structure

InChI Key UXBPFRRDCKDGFX-UHFFFAOYSA-N
Smiles Clc1c(Cl)c(Cl)c(Cl)c2c1C(=O)N(CCN1C(=O)c3c(C1=O)c(Cl)c(Cl)c(Cl)c3Cl)C2=O
InChI
InChI=1S/C18H4Cl8N2O4/c19-7-3-4(8(20)12(24)11(7)23)16(30)27(15(3)29)1-2-28-17(31)5-6(18(28)32)10(22)14(26)13(25)9(5)21/h1-2H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H4Cl8N2O4
Molecular Weight 591.77
AlogP 6.81
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 3.0
Polar Surface Area 74.76
Heavy Atoms 32.0

Cross References

Resources Reference
CAS NUMBER 31738-06-4
NORMAN SUSDAT
FDA SRS 547L983MV2
PubChem 15036718
ChemSpider 14036962.0