KEGG   COMPOUND: C07620Help
Entry
C07620                      Compound                               

Name
Diethylstilbestrol;
DES
Formula
C18H20O2
Exact mass
268.1463
Mol weight
268.3502
Structure
Mol fileKCF fileDB search
Remark
Same as: D00577
Brite
Carcinogens [BR:br08008]
 Group 1: Carcinogenic to humans
  Compounds
   C07620  Diethylstilbestrol
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 G GENITO URINARY SYSTEM AND SEX HORMONES
  G03 SEX HORMONES AND MODULATORS OF THE GENITAL SYSTEM
   G03C ESTROGENS
    G03CB Synthetic estrogens, plain
     G03CB02 Diethylstilbestrol
      D00577  Diethylstilbestrol (USP/INN)
    G03CC Estrogens, combinations with other drugs
     G03CC05 Diethylstilbestrol
      D00577  Diethylstilbestrol (USP/INN)
 L ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
  L02 ENDOCRINE THERAPY
   L02A HORMONES AND RELATED AGENTS
    L02AA Estrogens
     L02AA01 Diethylstilbestrol
      D00577  Diethylstilbestrol (USP/INN)
Risk category of Japanese OTC drugs [BR:br08312]
 First-class OTC drugs
  Inorganic and organic chemicals
   Diethylstilbestrol
    D00577  Diethylstilbestrol (USP/INN)
Target-based classification of drugs [BR:br08310]
 Nuclear receptors
  Estrogen like receptors
   Estrogen receptor
    NR3A (ESR)
     D00577  Diethylstilbestrol (USP/INN)
Prodrugs [br08324.html]
 D00577
BRITE hierarchy
Other DBs
CAS: 56-53-1
PubChem: 9822
ChEBI: 41922
ChEMBL: CHEMBL411
PDB-CCD: DES[PDBj]
NIKKAJI: J2.801K
LinkDB All DBs
KCF data Show

ATOM        20
            1   C2c C    21.7643  -16.3168
            2   C2c C    21.7757  -17.7091
            3   C8y C    20.5467  -15.6235
            4   C1b C    22.9759  -15.6119
            5   C8y C    22.9875  -18.4081
            6   C1b C    20.5700  -18.4081
            7   C8x C    19.3349  -16.3168
            8   C8x C    20.5467  -14.2197
            9   C1a C    24.1875  -16.3052
            10  C8x C    22.9875  -19.8063
            11  C8x C    24.1992  -17.7032
            12  C1a C    19.3582  -17.7148
            13  C8x C    18.1233  -15.6235
            14  C8x C    19.3349  -13.5147
            15  C8x C    24.2051  -20.5053
            16  C8x C    25.4167  -18.4022
            17  C8y C    18.1233  -14.2197
            18  C8y C    25.4167  -19.8003
            19  O1a O    16.9058  -13.5147
            20  O1a O    26.6285  -20.5053
BOND        21
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 2
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14   10  15 1
            15   11  16 2
            16   13  17 2
            17   15  18 2
            18   17  19 1
            19   18  20 1
            20   14  17 1
            21   16  18 1

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