Keyword(s): Human Metabolites
Molecule Category Free-form
UNII K7QSY8U5V9
EPA CompTox DTXSID4060575

Structure

InChI Key RFIBDMCPIREZKC-UHFFFAOYSA-N
Smiles Nc1c(I)cc(I)cc1C(=O)O
InChI
InChI=1S/C7H5I2NO2/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2H,10H2,(H,11,12)

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H5I2N1O2
Molecular Weight 388.84
AlogP 2.18
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 63.32
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 609-86-9
NORMAN SUSDAT
FDA SRS K7QSY8U5V9
PubChem 69116
ChemSpider 62333.0