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

Structure

InChI Key VAZVATRFEQBWEW-UHFFFAOYSA-N
Smiles CC1(CO)CC(C)(c2c1c(Br)c(Br)c(Br)c2Br)c1cc(Br)c(Br)c(Br)c1Br
InChI
InChI=1S/C18H12Br8O/c1-17(5-27)4-18(2,6-3-7(19)11(21)14(24)10(6)20)9-8(17)12(22)15(25)16(26)13(9)23/h3,27H,4-5H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H12Br8O1
Molecular Weight 875.44
AlogP 9.75
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 20.23
Heavy Atoms 27.0

Cross References

Resources Reference
NORMAN SUSDAT