Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID80972079

Structure

InChI Key GIOFUTQKURPXPS-UHFFFAOYSA-N
Smiles N#CC1=CC(I)=C(OC(=O)CCCCCC)C(I)=C1
InChI
InChI=1/C14H15I2NO2/c1-2-3-4-5-6-13(18)19-14-11(15)7-10(9-17)8-12(14)16/h7-8H,2-6H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H15I2NO2
Molecular Weight 482.92
AlogP 4.64
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 6.0
Polar Surface Area 50.09
Heavy Atoms 19.0

Cross References

Resources Reference
CAS NUMBER 56634-96-9
NORMAN SUSDAT
PubChem 92473