Ketcher 03121815172D 1   1.00000     0.00000     0

 14 14  0     0  0            999 V2000
    8.0313   -7.1060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8979   -6.6070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7640   -7.1060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6302   -6.6070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4964   -7.1060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6302   -5.6068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0313   -8.1061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1652   -6.6070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1626   -5.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2964   -5.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4312   -5.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4319   -6.6104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2999   -7.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0278   -5.1057    0.0000 I   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 13  1  0     0  0
  9 10  1  0     0  0
 10 11  2  0     0  0
 12 11  1  0     0  0
 13 12  2  0     0  0
  9 14  1  0     0  0
M  END
> <ID>
CHEBI:140408

> <NAME>
2-iodohippuric acid

> <DEFINITION>
A member of the class of benzamides resulting from the formal condensation of the carboxy group of 2-iodobenzoic acid with the amino group of glycine.

> <STAR>
3

> <SYNONYM>
ortho-iodohippuric acid; ortho-iodobenzoylglycine; o-iodohippuric acid; o-iodobenzoylglycine; N-(o-iodobenzoyl)glycine; N-(2-iodobenzoyl)glycine; iodohippuric acid; 2-(2-iodobenzamido)acetic acid

> <FORMULA>
C9H8INO3

> <MASS>
305.070

> <MONOISOTOPIC_MASS>
304.95489

> <CHARGE>
0

> <SMILES>
C(NCC(O)=O)(=O)C1=C(C=CC=C1)I

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

> <INCHIKEY>
CORFWQGVBFFZHF-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
147-58-0

> <REAXYS_REGISTRY_NUMBER>
1877943

> <CHEMIDPLUS>
147-58-0

> <WIKIPEDIA_ACCESSION>
Ortho-iodohippurate

> <PUBMED_CITATION>
711352

$$$$