Ketcher 03121815092D 1   1.00000     0.00000     0

 15 14  0     0  0            999 V2000
    7.9411   -7.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7979   -6.5327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6542   -7.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5107   -6.5327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3672   -7.0261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5107   -5.5438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9411   -8.0150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0847   -6.5327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0821   -5.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0737   -4.9694    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    6.2257   -5.0507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3701   -5.5466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3709   -6.5361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2291   -7.0286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4714   -7.8863    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0     0  0
  1  7  2  0     0  0
  1  8  1  0     0  0
  2  3  1  0     0  0
  3  4  1  0     0  0
  4  5  1  0     0  0
  4  6  2  0     0  0
  8  9  2  0     0  0
  8 14  1  0     0  0
  9 10  1  0     0  0
  9 11  1  0     0  0
 11 12  2  0     0  0
 13 12  1  0     0  0
 14 13  2  0     0  0
M  CHG  2   5  -1  15   1
M  ISO  1  10 125
M  END
> <ID>
CHEBI:134739

> <NAME>
sodium 2-((125)I)iodohippurate

> <STAR>
3

> <SYNONYM>
iodohippurate sodium I125; iodohippurate sodium ((125)I)

> <IUPAC_NAME>
sodium [2-((125)I)iodobenzamido]acetate

> <FORMULA>
C9H7[125I]NO3.Na

> <MASS>
325.053

> <MONOISOTOPIC_MASS>
324.93699

> <CHARGE>
0

> <SMILES>
C(NCC([O-])=O)(=O)C1=C([125I])C=CC=C1.[Na+]

> <INCHI>
InChI=1S/C9H8INO3.Na/c10-7-4-2-1-3-6(7)9(14)11-5-8(12)13;/h1-4H,5H2,(H,11,14)(H,12,13);/q;+1/p-1/i10-2;

> <INCHIKEY>
XYITYKDGJLHYPW-KYMMBCSGSA-M

$$$$