KEGG   COMPOUND: C19422Help
Entry
C19422                      Compound                               

Name
Evans blue
Formula
C34H24N6O14S4. 4Na
Exact mass
959.9824
Mol weight
960.8052
Structure
Mol fileKCF fileDB searchJmolKegDraw
Brite
Carcinogens [BR:br08008]
 Group 3: Not classifiable as to its carcinogenicity to humans
  Compounds
   C19422  Evans blue
BRITE hierarchy
Other DBs
CAS: 
314-13-6
PubChem: 
LinkDB All DBs
KCF data Show

ATOM        62
            1   C8y C    17.6222  -15.0921
            2   C8x C    16.9100  -16.2972
            3   C8y C    17.5976  -17.5164
            4   C8y C    18.9972  -17.5306
            5   C8y C    19.7093  -16.3256
            6   C8y C    19.0217  -15.1063
            7   C8x C    19.6848  -18.7497
            8   C8x C    21.0844  -18.7638
            9   C8y C    21.7964  -17.5588
            10  C8y C    21.1089  -16.3397
            11  S4a S    16.9346  -13.8730
            12  S4a S    16.8856  -18.7212
            13  N1a N    19.7337  -13.9015
            14  O1a O    21.8209  -15.1346
            15  O1d O    16.2471  -12.6539 #-
            16  O1d O    18.1633  -13.1799
            17  O1d O    15.7254  -14.5552
            18  O1d O    16.1736  -19.9263 #-
            19  O1d O    18.0906  -19.4333
            20  O1d O    15.6806  -18.0092
            21  N2b N    23.1790  -17.5629
            22  N2b N    23.8667  -18.7821
            23  C8y C    25.2880  -18.7263
            24  C8x C    25.9714  -19.9381
            25  C8x C    27.3710  -19.9522
            26  C8y C    28.0831  -18.7471
            27  C8x C    27.3996  -17.4653
            28  C8y C    25.9999  -17.5213
            29  C8y C    29.4891  -18.7611
            30  C8x C    30.1766  -20.0496
            31  C8x C    31.5761  -19.9937
            32  C8y C    32.2880  -18.7885
            33  C8y C    31.6007  -17.5700
            34  C8x C    30.2010  -17.5560
            35  N2b N    33.6902  -18.7325
            36  N2b N    34.3914  -17.5453
            37  C8y C    35.7826  -17.5590
            38  C8x C    36.4589  -18.7576
            39  C8x C    37.8585  -18.7716
            40  C8y C    38.5704  -17.5665
            41  C8y C    37.8940  -16.3676
            42  C8y C    36.4944  -16.3537
            43  C8y C    39.9700  -17.5804
            44  C8x C    40.6818  -16.3751
            45  C8y C    40.0055  -15.1765
            46  C8y C    38.6060  -15.1626
            47  O1a O    35.7956  -15.1145
            48  N1a N    37.9274  -13.9596
            49  S4a S    40.7192  -13.9684
            50  O1d O    41.4312  -12.7633 #-
            51  O1d O    39.5154  -13.2570
            52  O1d O    41.9255  -14.6810
            53  S4a S    40.6592  -18.8020
            54  O1d O    41.3466  -20.0211 #-
            55  O1d O    41.8611  -18.1237
            56  O1d O    39.4234  -19.4993
            57  C1a C    32.3024  -16.3813
            58  C1a C    25.3084  -16.2950
            59  Z   Na   43.3209  -12.5972 #+
            60  Z   Na   42.8310  -20.2255 #+
            61  Z   Na   13.5774  -21.0653 #+
            62  Z   Na   13.2275  -12.4572 #+
BOND        63
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    1  11 1
            13    3  12 1
            14    6  13 1
            15   10  14 1
            16   11  15 1
            17   11  16 2
            18   11  17 2
            19   12  18 1
            20   12  19 2
            21   12  20 2
            22    9  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   24  25 1
            27   25  26 2
            28   26  27 1
            29   27  28 2
            30   23  28 1
            31   26  29 1
            32   29  30 2
            33   30  31 1
            34   31  32 2
            35   32  33 1
            36   33  34 2
            37   29  34 1
            38   32  35 1
            39   35  36 2
            40   36  37 1
            41   37  38 2
            42   38  39 1
            43   39  40 2
            44   40  41 1
            45   41  42 2
            46   37  42 1
            47   40  43 1
            48   43  44 2
            49   44  45 1
            50   45  46 2
            51   41  46 1
            52   42  47 1
            53   46  48 1
            54   45  49 1
            55   49  50 1
            56   49  51 2
            57   49  52 2
            58   43  53 1
            59   53  54 1
            60   53  55 2
            61   53  56 2
            62   33  57 1
            63   28  58 1

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