KEGG   COMPOUND: C07778
Entry
C07778                      Compound                               
Name
Cetirizine
Formula
C21H25ClN2O3
Exact mass
388.1554
Mol weight
388.8878
Structure
Remark
Same as: D07662
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 R RESPIRATORY SYSTEM
  R06 ANTIHISTAMINES FOR SYSTEMIC USE
   R06A ANTIHISTAMINES FOR SYSTEMIC USE
    R06AE Piperazine derivatives
     R06AE07 Cetirizine
      D07662  Cetirizine (INN)
 S SENSORY ORGANS
  S01 OPHTHALMOLOGICALS
   S01G DECONGESTANTS AND ANTIALLERGICS
    S01GX Other antiallergics
     S01GX12 Cetirizine
      D07662  Cetirizine (INN)
Risk category of Japanese OTC drugs [BR:br08312]
 Second-class OTC drugs
  Inorganic and organic chemicals
   Cetirizine
    D07662  Cetirizine (INN)
Drug groups [BR:br08330]
 Anti-allergic agent
  DG01557  Histamine receptor antagonist
   DG01482  Histamine receptor H1 antagonist
    DG01107  Cetirizine
     D07662  Cetirizine
 Transporter substrate
  DG01665  ABCB1 substrate
   DG01107  Cetirizine
    D07662  Cetirizine
  DG02854  SLC22A2 substrate
   DG01107  Cetirizine
    D07662  Cetirizine
 Transporter inhibitor
  DG02863  SLC22A2 inhibitor
   DG01107  Cetirizine
    D07662  Cetirizine
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Histamine
    HRH1
     D07662  Cetirizine (INN)
Drug metabolizing enzymes and transporters [br08309.html]
 Drug transporters
  D07662
Other DBs
CAS: 83881-51-0
PubChem: 9980
ChEBI: 3561
NIKKAJI: J23.322F
KCF data

ATOM        27
            1   C8x C    22.3426  -18.4562
            2   C8y C    22.3426  -19.8593
            3   C8x C    23.5576  -20.5608
            4   C8x C    24.7728  -19.8593
            5   C8y C    24.7728  -18.4562
            6   C8x C    23.5576  -17.7547
            7   C8x C    27.2029  -19.8593
            8   C8y C    27.2029  -18.4562
            9   C1c C    25.9878  -17.7547
            10  C8x C    28.4180  -20.5608
            11  C8x C    29.6330  -19.8593
            12  C8x C    29.6330  -18.4562
            13  C8x C    28.4180  -17.7547
            14  N1y N    25.9878  -16.3516
            15  C1x C    27.2050  -15.6489
            16  C1x C    27.2050  -14.2458
            17  N1y N    25.9898  -13.5443
            18  C1x C    24.7728  -14.2470
            19  C1x C    24.7728  -15.6501
            20  X   Cl   21.1276  -20.5608
            21  C1b C    25.9898  -12.1424
            22  C1b C    27.2055  -11.4407
            23  O2a O    28.4038  -12.1326
            24  C1b C    29.5935  -11.4459
            25  C6a C    30.7875  -12.1353
            26  O6a O    31.9795  -11.4472
            27  O6a O    30.7875  -13.5452
BOND        29
            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     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15    9  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   14  19 1
            22    2  20 1
            23   17  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   25  26 1
            29   25  27 2

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