Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 7ZB9KVX88I
EPA CompTox DTXSID80173165

Structure

InChI Key QXXSPCOLSLNNNE-UHFFFAOYSA-N
Smiles Cn1c(C(=O)[O-])c(I)c(=O)c(I)c1C(=O)[O-]
InChI
InChI=1S/C8H5I2NO5/c1-11-4(7(13)14)2(9)6(12)3(10)5(11)8(15)16/h1H3,(H,13,14)(H,15,16)

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H5I2N1O5
Molecular Weight 448.83
AlogP 0.99
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 96.6
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 1951-53-7
NORMAN SUSDAT
FDA SRS 7ZB9KVX88I
PubChem 68212
ChemSpider 61519.0