KEGG   COMPOUND: C01691Help
Entry
C01691                      Compound                               

Name
Diflunisal
Formula
C13H8F2O3
Exact mass
250.0442
Mol weight
250.1976
Structure
Mol fileKCF fileDB search
Remark
Same as: D00130
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 N NERVOUS SYSTEM
  N02 ANALGESICS
   N02B OTHER ANALGESICS AND ANTIPYRETICS
    N02BA Salicylic acid and derivatives
     N02BA11 Diflunisal
      D00130  Diflunisal (JAN/USP/INN) <US>
USP drug classification [BR:br08302]
 Analgesics
  Nonsteroidal Anti-inflammatory Drugs
   Diflunisal
    D00130  Diflunisal (JAN/USP/INN)
 Anti-inflammatory Agents
  Nonsteroidal Anti-inflammatory Drugs
   Diflunisal
    D00130  Diflunisal (JAN/USP/INN)
Target-based classification of drugs [BR:br08310]
 Enzymes
  Oxidoreductases (EC1)
   Prostaglandin synthase
    PTGS2 (COX2)
     D00130  Diflunisal (JAN/USP/INN) <US>
Drug classes of therapeutic agents [br08360.html]
 Antirheumatic and antigout agents
  D00130
 Anesthetics, analgesics and anti-inflammatory drugs
  D00130
BRITE hierarchy
Other DBs
CAS: 22494-42-4
PubChem: 4832
ChEBI: 39669
ChEMBL: CHEMBL898
PDB-CCD: 1FL[PDBj]
NIKKAJI: J3.155K
LinkDB All DBs
KCF data Show

ATOM        18
            1   C8x C    19.1273  -17.5397
            2   C8y C    19.1273  -18.9391
            3   C8x C    20.3392  -19.6388
            4   C8y C    21.5511  -18.9391
            5   C8y C    21.5511  -17.5397
            6   C8x C    20.3392  -16.8400
            7   C8y C    22.7645  -16.8392
            8   C8x C    23.9778  -17.5397
            9   C8x C    25.1897  -16.8400
            10  C8y C    25.1897  -15.4406
            11  C8y C    23.9764  -14.7401
            12  C8x C    22.7645  -15.4398
            13  C6a C    23.9764  -13.3437
            14  O6a O    25.1925  -12.6415
            15  O6a O    22.7682  -12.6460
            16  O1a O    26.4044  -14.7392
            17  X   F    17.9154  -19.6388
            18  X   F    22.7680  -19.6416
BOND        19
            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     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13    7  12 1
            14   11  13 1
            15   13  14 1
            16   13  15 2
            17   10  16 1
            18    2  17 1
            19    4  18 1

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