Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50235108

Structure

InChI Key KSZBMSJSJFZGRF-UHFFFAOYSA-N
Smiles CC(C)c1cc(Oc2c(I)cc(CC(=O)O)cc2I)ccc1O
InChI
InChI=1S/C17H16I2O4/c1-9(2)12-8-11(3-4-15(12)20)23-17-13(18)5-10(6-14(17)19)7-16(21)22/h3-6,8-9,20H,7H2,1-2H3,(H,21,22)

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H16I2O4
Molecular Weight 537.91
AlogP 5.14
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 66.76
Heavy Atoms 23.0

Cross References

Resources Reference
CAS NUMBER 85828-81-5
NORMAN SUSDAT
PubChem 198621
ChemSpider 171913.0