KEGG   COMPOUND: C19462Help
Entry
C19462                      Compound                               

Name
Musk xylene
Formula
C12H15N3O6
Exact mass
297.0961
Mol weight
297.264
Structure
Mol fileKCF fileDB searchJmolKegDraw
Brite
Carcinogens [BR:br08008]
 Group 3: Not classifiable as to its carcinogenicity to humans
  Compounds
   C19462  Musk xylene
BRITE hierarchy
Other DBs
CAS: 
81-15-2
PubChem: 
ChEBI: 
LinkDB All DBs
KCF data Show

ATOM        21
            1   C8y C    27.0200  -16.6600
            2   C8y C    27.0200  -18.0600
            3   C8y C    28.2100  -18.7600
            4   C8y C    29.4000  -18.0600
            5   C8y C    29.4000  -16.6600
            6   C8y C    28.2100  -15.9600
            7   C1d C    30.5900  -15.9600
            8   N2b N    30.5900  -18.7600 #+
            9   O3a O    32.0600  -18.0600 #-
            10  N2b N    25.7600  -18.7600 #+
            11  O3a O    24.5700  -18.0600 #-
            12  O3a O    30.5900  -20.1600
            13  O3a O    25.7600  -20.1600
            14  C1a C    28.2100  -20.1600
            15  N2b N    28.2100  -14.3500 #+
            16  O3a O    29.7024  -13.6500
            17  O3a O    26.9976  -13.6500 #-
            18  C1a C    31.9424  -15.1900
            19  C1a C    25.8047  -15.9649
            20  C1a C    31.2900  -17.1724
            21  C1a C    29.8900  -14.7476
BOND        21
            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     4   8 1
            9     8   9 1
            10    2  10 1
            11   10  11 1
            12    8  12 2
            13   10  13 2
            14    3  14 1
            15    6  15 1
            16   15  16 2
            17   15  17 1
            18    7  18 1
            19    1  19 1
            20    7  20 1
            21    7  21 1

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