KEGG   COMPOUND: C07874Help
Entry
C07874                      Compound                               

Name
1,4-Bis(2-ethylhexyl) sulfosuccinate;
Docusate hydrogen
Formula
C20H38O7S
Exact mass
422.2338
Mol weight
422.5765
Structure
Mol fileKCF fileDB search
Other DBs
CAS: 10041-19-7
PubChem: 10076
ChEBI: 534
ChEMBL: CHEMBL1477036 CHEMBL3560710
LIPIDMAPS: LMFA07010721
NIKKAJI: J8.977J
KCF data Show

ATOM        28
            1   C1c C    30.6882  -15.4993
            2   C7a C    31.8936  -16.1921
            3   C1b C    29.4829  -16.1921
            4   S4a S    30.6882  -14.1075
            5   O7a O    33.0930  -15.4993
            6   O6a O    31.8936  -17.5837
            7   C7a C    28.2776  -15.4993
            8   O1d O    30.6883  -12.5528
            9   O1d O    29.2791  -14.1659
            10  O1d O    32.1614  -14.1602
            11  C1b C    34.2926  -16.1921
            12  O7a O    27.0722  -16.1921
            13  O6a O    28.2776  -14.1075
            14  C1c C    35.4979  -15.4993
            15  C1b C    25.8728  -15.4993
            16  C1b C    36.7033  -16.1921
            17  C1b C    35.4979  -14.1075
            18  C1c C    24.6675  -16.1921
            19  C1b C    37.9086  -15.4993
            20  C1a C    36.7033  -13.4088
            21  C1b C    23.4621  -15.4993
            22  C1b C    24.6675  -17.5837
            23  C1b C    39.1139  -16.1921
            24  C1b C    22.2626  -16.1921
            25  C1a C    23.4621  -18.2767
            26  C1a C    40.3191  -15.4993
            27  C1b C    21.0515  -15.4993
            28  C1a C    19.8461  -16.1921
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     4  10 2
            10    5  11 1
            11    7  12 1
            12    7  13 2
            13   11  14 1
            14   12  15 1
            15   14  16 1
            16   14  17 1
            17   15  18 1
            18   16  19 1
            19   17  20 1
            20   18  21 1
            21   18  22 1
            22   19  23 1
            23   21  24 1
            24   22  25 1
            25   23  26 1
            26   24  27 1
            27   27  28 1

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