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

Structure

InChI Key LCQQCXCLSYOCPD-UHFFFAOYSA-N
Smiles ClC1=C(Cl)C2(Cl)C3CC(CCC3C1(Cl)C2(Cl)Cl)C1CC2(Cl)C3(Cl)OC3(Cl)C1(Cl)C2(Cl)Cl
InChI
InChI=1S/C18H12Cl12O/c19-9-10(20)13(23)7-3-5(1-2-6(7)12(9,22)16(13,27)28)8-4-11(21)15(25,26)14(8,24)18(30)17(11,29)31-18/h5-8H,1-4H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H12Cl12O1
Molecular Weight 663.72
AlogP 8.93
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 12.53
Heavy Atoms 31.0

Cross References

Resources Reference
NORMAN SUSDAT