00005741J
  Marvin  11230916502D          

 21 21  0  0  0  0            999 V2000
    2.7217    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0073    1.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7219    0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4362    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2929    1.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0071    2.6811    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.0074    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4364    0.2063    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.4362    2.6812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1507    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2929    0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5783    1.8560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0075   -0.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5784    0.2060    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1361    1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2931   -1.0314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1361    0.6185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8507    1.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2932   -1.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5787   -2.2690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0077   -2.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  7 11  2  0  0  0  0
  7 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
> <ID>
CHEBI:31703

> <NAME>
iodamide

> <DEFINITION>
A benzoic acid compound having iodo substituents at the 2-, 4- and 6-positions, an acetamido substituent at the 3-position and an acetamidomethyl substituent at the 5-position.

> <STAR>
3

> <SYNONYM>
Urombrine; Ametriiodinic acid; Ametriiodic acid; alpha,5-Diacetamido-2,4,6-triiodo-m-toluic acid

> <IUPAC_NAME>
3-acetamido-5-(acetamidomethyl)-2,4,6-triiodobenzoic acid

> <INN>
iodamidum; iodamide; iodamida

> <FORMULA>
C12H11I3N2O4

> <MASS>
627.94020

> <MONOISOTOPIC_MASS>
627.78529

> <CHARGE>
0

> <SMILES>
CC(=O)NCc1c(I)c(NC(C)=O)c(I)c(C(O)=O)c1I

> <INCHI>
InChI=1S/C12H11I3N2O4/c1-4(18)16-3-6-8(13)7(12(20)21)10(15)11(9(6)14)17-5(2)19/h3H2,1-2H3,(H,16,18)(H,17,19)(H,20,21)

> <INCHIKEY>
VVDGWALACJEJKG-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
2175358

> <CAS_REGISTRY_NUMBER>
440-58-4

> <CHEMIDPLUS>
440-58-4

> <KEGG_DRUG_ACCESSION>
D01376

> <WIKIPEDIA_ACCESSION>
Iodamide

> <PUBMED_CITATION>
15206581; 338644; 7307439

$$$$