KEGG   DRUG: Iotroxic acid
Entry
D01388                      Drug                                   
Name
Iotroxic acid (JP18/USAN/INN)
Formula
C22H18I6N2O9
Exact mass
1215.528
Mol weight
1215.8131
Structure
Simcomp
Remark
ATC code: V08AC02
Chemical structure group: DG01181
Product (DG01181): D03902<JP>
Efficacy
Diagnostic aid (radiopaque medium)
Interaction
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 V VARIOUS
  V08 CONTRAST MEDIA
   V08A X-RAY CONTRAST MEDIA, IODINATED
    V08AC Watersoluble, hepatotropic X-ray contrast media
     V08AC02 Iotroxic acid
      D01388  Iotroxic acid (JP18/USAN/INN)
Drugs listed in the Japanese Pharmacopoeia [BR:br08311]
 Chemicals
  D01388  Iotroxic acid
Other DBs
CAS: 51022-74-3
PubChem: 7848451
ChEBI: 31716
LigandBox: D01388
NIKKAJI: J21.233D
KCF data

ATOM        39
            1   C8x C    20.5914  -12.6152
            2   C8y C    20.5914  -11.2113
            3   C8y C    21.8080  -13.3170
            4   C8y C    21.8080  -10.5097
            5   X   I    19.3691  -10.5039
            6   C8y C    23.0248  -12.6212
            7   X   I    21.8721  -14.7207
            8   C8y C    23.0248  -11.2172
            9   C6a C    21.8080   -9.1060
            10  N1b N    24.2414  -13.3113
            11  X   I    24.2414  -10.4982
            12  O6a O    20.5914   -8.4041
            13  O6a O    23.0248   -8.4041
            14  C5a C    25.4521  -12.6095
            15  C1b C    26.6627  -13.3053
            16  O5a O    25.4463  -11.2055
            17  O2a O    27.8733  -12.6033
            18  C1b C    29.0580  -13.2840
            19  C5a C    30.2814  -12.5745
            20  N1b N    31.4659  -13.2554
            21  C8y C    32.6535  -12.5665
            22  O5a O    30.2781  -11.1486
            23  C8y C    33.8684  -13.2648
            24  C8x C    35.0751  -12.5651
            25  C8y C    35.0724  -11.1700
            26  C8y C    33.8576  -10.4717
            27  C8y C    32.6508  -11.1715
            28  X   I    33.8710  -14.6358
            29  X   I    31.4495  -10.4808
            30  X   I    36.2682  -10.4762
            31  C6a C    33.8548   -9.0560
            32  O6a O    32.6494   -8.3631
            33  O6a O    35.0655   -8.3538
            34  C1b C    26.6627  -13.3053
            35  O2a O    27.8733  -12.6033
            36  C1b C    29.0580  -13.2840
            37  C1b C    26.6627  -13.3053
            38  O2a O    27.8733  -12.6033
            39  C1b C    29.0580  -13.2840
BOND        40
            1     1   2 1
            2     1   3 2
            3     2   4 2
            4     2   5 1
            5     3   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 1
            9     6  10 1
            10    8  11 1
            11    9  12 1
            12    9  13 2
            13   10  14 1
            14   14  16 2
            15    6   8 2
            16   19  20 1
            17   20  21 1
            18   19  22 2
            19   21  23 2
            20   23  24 1
            21   24  25 2
            22   25  26 1
            23   26  27 2
            24   21  27 1
            25   23  28 1
            26   27  29 1
            27   25  30 1
            28   26  31 1
            29   31  32 2
            30   31  33 1
            31   14  15 1
            32   15  17 1
            33   17  18 1
            34   18  34 1
            35   34  35 1
            36   35  36 1
            37   36  37 1
            38   37  38 1
            39   38  39 1
            40   39  19 1
BRACKET     1    26.6000  -14.1400   26.6000  -11.9000
            1    29.1200  -11.9000   29.1200  -14.1400
            1  3
 ORIGINAL  1   15  17  18
 REPEAT    1   34  35  36  37  38  39

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Ontology (2)   
   KEGG BRITE (2)   
Drug (2)   
   KEGG DGROUP (1)   
   LigandBox (1)   
Chemical substance (3)   
   PubChem (1)   
   ChEBI (1)   
   NIKKAJI (1)   
All databases (7)   

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