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KEGG   DRUG: Chlorotrianisene
Entry
D00269                      Drug                                   
Name
Chlorotrianisene (INN);
TACE (TN)
Formula
C23H21ClO3
Exact mass
380.1179
Mol weight
380.86
Structure
Class
Hormonal agent
 DG01986  Estrogen
Remark
ATC code: G03CA06
Efficacy
Menstruation disorder agent
Comment
Estrogen
Target
NR3A (ESR) [HSA:2099 2100] [KO:K08550 K08551]
  Pathway
hsa04915  Estrogen signaling pathway
Interaction
Brite
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
    G03CA Natural and semisynthetic estrogens, plain
     G03CA06 Chlorotrianisene
      D00269  Chlorotrianisene (INN)
Drug groups [BR:br08330]
 Hormonal agent
  DG01986  Estrogen
   D00269  Chlorotrianisene
Target-based classification of drugs [BR:br08310]
 Nuclear receptors
  Estrogen like receptors
   Estrogen receptor
    NR3A (ESR)
     D00269  Chlorotrianisene (INN)
Other DBs
CAS: 569-57-3
PubChem: 7847335
ChEBI: 3641
LigandBox: D00269
NIKKAJI: J6.531E
KCF data

ATOM        27
            1   C2c C    21.0568  -15.8724
            2   C8y C    19.8455  -16.5772
            3   C8y C    22.2684  -16.5713
            4   C2c C    21.0568  -14.4688
            5   C8x C    18.6342  -15.8783
            6   C8x C    19.8513  -17.9807
            7   C8x C    22.2741  -17.9691
            8   C8x C    23.4856  -15.8607
            9   C8y C    19.8396  -13.7758
            10  X   Cl   22.2684  -13.7699
            11  C8x C    17.4227  -16.5829
            12  C8x C    18.6399  -18.6739
            13  C8x C    23.4856  -18.6622
            14  C8x C    24.6969  -16.5655
            15  C8x C    18.6342  -14.4688
            16  C8x C    19.8396  -12.3721
            17  C8y C    17.4227  -17.9807
            18  C8y C    24.6969  -17.9633
            19  C8x C    17.4169  -13.7758
            20  C8x C    18.6342  -11.6675
            21  O2a O    16.2171  -18.6796
            22  O2a O    25.9083  -18.6622
            23  C8y C    17.4169  -12.3721
            24  C1a C    14.9998  -17.9807
            25  C1a C    27.1198  -17.9633
            26  O2a O    16.2054  -11.6675
            27  C1a C    14.9941  -12.3721
BOND        29
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     4  10 1
            10    5  11 1
            11    6  12 2
            12    7  13 1
            13    8  14 2
            14    9  15 2
            15    9  16 1
            16   11  17 2
            17   13  18 2
            18   15  19 1
            19   16  20 2
            20   17  21 1
            21   18  22 1
            22   19  23 2
            23   21  24 1
            24   22  25 1
            25   23  26 1
            26   26  27 1
            27   12  17 1
            28   14  18 1
            29   20  23 1

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Ontology (3)   
   KEGG BRITE (3)   
Drug (2)   
   KEGG DGROUP (1)   
   LigandBox (1)   
Chemical substance (5)   
   PubChem (1)   
   ChEBI (1)   
   HMDB (1)   
   HSDB (1)   
   NIKKAJI (1)   
Gene (4)   
   KEGG ORTHOLOGY (2)   
   KEGG GENES (2)   
All databases (14)   

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