KEGG   COMPOUND: C08039Help
Entry
C08039                      Compound                               

Name
Hexachlorophene
Formula
C13H6Cl6O2
Exact mass
403.8499
Mol weight
406.9035
Structure
Mol fileKCF fileDB search
Remark
Same as: D00859
Brite
Carcinogens [BR:br08008]
 Group 3: Not classifiable as to its carcinogenicity to humans
  Compounds
   C08039  Hexachlorophene
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 D DERMATOLOGICALS
  D08 ANTISEPTICS AND DISINFECTANTS
   D08A ANTISEPTICS AND DISINFECTANTS
    D08AE Phenol and derivatives
     D08AE01 Hexachlorophene
      D00859  Hexachlorophene (USP/INN)
BRITE hierarchy
Other DBs
CAS: 70-30-4
PubChem: 10239
ChEBI: 5693
ChEMBL: CHEMBL496
PDB-CCD: H3P[PDBj]
NIKKAJI: J1.935F
LinkDB All DBs
KCF data Show

ATOM        21
            1   C8y C    33.1052  -14.9500
            2   C8y C    33.1052  -16.2996
            3   C8y C    34.2739  -16.9744
            4   C8x C    35.4428  -16.2996
            5   C8y C    35.4428  -14.9500
            6   C8y C    34.2739  -14.2752
            7   C1b C    31.3292  -14.2752
            8   C8y C    29.5694  -14.9407
            9   C8y C    28.4248  -14.2799
            10  C8y C    27.2561  -14.9548
            11  C8x C    27.2562  -16.3044
            12  C8y C    28.4007  -16.9651
            13  C8y C    29.5694  -16.2903
            14  O1a O    34.2739  -12.9258
            15  X   Cl   36.6295  -14.2646
            16  X   Cl   34.2739  -18.3237
            17  X   Cl   31.9365  -16.9744
            18  O1a O    28.4247  -12.9258
            19  X   Cl   26.0691  -14.2694
            20  X   Cl   28.4009  -18.3238
            21  X   Cl   30.7624  -16.9791
BOND        22
            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     1   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15    6  14 1
            16    5  15 1
            17    3  16 1
            18    2  17 1
            19    9  18 1
            20   10  19 1
            21   12  20 1
            22   13  21 1

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