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

Structure

InChI Key MKJBJYCBKXPQSY-UHFFFAOYSA-N
Smiles [O-]C(=O)c1cc(Br)cc(I)c1
InChI
InChI=1S/C7H4BrIO2/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3H,(H,10,11)

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H4Br1I1O2
Molecular Weight 325.84
AlogP 2.75
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 37.3
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 188815-32-9
NORMAN SUSDAT