KEGG   DRUG: Denatonium benzoate
Entry
D02294                      Drug                                   
Name
Denatonium benzoate (NF);
Bitrex (TN)
Formula
C21H29N2O. C7H5O2. H2O
Exact mass
464.2675
Mol weight
464.5964
Structure
Efficacy
Pharmaceutic aid (alcohol denaturant)
Comment
Bittering agent
Other DBs
CAS: 86398-53-0
PubChem: 7849353
LigandBox: D02294
LinkDB
KCF data

ATOM        34
            1   C8x C    22.1900  -16.3800
            2   C8x C    22.1900  -14.9800
            3   C8y C    23.3800  -14.2800
            4   C8y C    24.6400  -14.9800
            5   C8y C    24.6400  -16.3800
            6   C8x C    23.3800  -17.0800
            7   C1a C    25.8300  -17.0800
            8   C1a C    23.3800  -12.8800
            9   N1b N    25.8300  -14.2800
            10  C5a C    27.0200  -14.9800
            11  C1b C    28.2800  -14.2800
            12  N1d N    29.4700  -14.9800 #+
            13  C1b C    30.6600  -14.2800
            14  C8y C    31.9200  -14.9800
            15  O5a O    27.0200  -16.3800
            16  C8x C    33.1100  -14.2800
            17  C8x C    34.3000  -14.9800
            18  C8x C    34.3000  -16.3800
            19  C8x C    33.1100  -17.0800
            20  C8x C    31.9200  -16.3800
            21  C1b C    29.4700  -13.5800
            22  C1a C    30.6824  -12.8800
            23  C1b C    29.4700  -16.3800
            24  C1a C    30.6824  -17.0800
            25  C8y C    36.4002  -14.2465
            26  C8x C    35.1905  -14.9378
            27  C8x C    37.6164  -14.9378
            28  C6a C    36.3939  -12.8511
            29  C8x C    35.1905  -16.3461
            30  C8x C    37.6164  -16.3461
            31  O6a O    37.5971  -12.1534 #-
            32  O6a O    35.1840  -12.1599
            33  C8x C    36.4002  -17.0565
            34  O0  O    37.1700  -18.4800
BOND        34
            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     5   7 1
            8     3   8 1
            9     4   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   10  15 2
            16   14  16 2
            17   16  17 1
            18   17  18 2
            19   18  19 1
            20   19  20 2
            21   14  20 1
            22   12  21 1
            23   21  22 1
            24   12  23 1
            25   23  24 1
            26   25  26 2
            27   25  27 1
            28   25  28 1
            29   26  29 1
            30   27  30 2
            31   28  31 1
            32   28  32 2
            33   29  33 2
            34   30  33 1

» Japanese version   » Back

DBGET integrated database retrieval system