KEGG   COMPOUND: C09314Help
Entry
C09314                      Compound                               

Name
Trioxsalen;
Trioxysalen;
4,8,5'-Trimethylpsoralen
Formula
C14H12O3
Exact mass
228.0786
Mol weight
228.2433
Structure
Mol fileKCF fileDB search
Remark
Same as: D01034
Brite
Phytochemical compounds [BR:br08003]
 Phenylpropanoids
  Coumarins
   Furanocoumarins
    C09314  Trioxsalen
Carcinogens [BR:br08008]
 Group 3: Not classifiable as to its carcinogenicity to humans
  Compounds
   C09314  4,5',8-Trimethylpsoralen
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 D DERMATOLOGICALS
  D05 ANTIPSORIATICS
   D05A ANTIPSORIATICS FOR TOPICAL USE
    D05AD Psoralens for topical use
     D05AD01 Trioxysalen
      D01034  Trioxsalen (USP)
   D05B ANTIPSORIATICS FOR SYSTEMIC USE
    D05BA Psoralens for systemic use
     D05BA01 Trioxysalen
      D01034  Trioxsalen (USP)
BRITE hierarchy
Other DBs
CAS: 3902-71-4
PubChem: 11505
ChEBI: 28329
ChEMBL: CHEMBL1475
KNApSAcK: C00002502
3DMET: B02854
NIKKAJI: J3.411H
KCF data Show

ATOM        17
            1   C8y C    27.7200  -17.6400
            2   C8y C    27.7200  -16.2400
            3   O7x O    26.5300  -15.5400
            4   C8y C    25.2700  -16.2400
            5   C8x C    25.2700  -17.6400
            6   C8y C    26.5300  -18.3400
            7   C8x C    28.9100  -18.3400
            8   C8y C    30.1700  -17.6400
            9   C8y C    30.1700  -16.2400
            10  C8y C    28.9100  -15.5400
            11  C8x C    31.5000  -18.0600
            12  C8y C    32.2700  -16.9400
            13  O2x O    31.5000  -15.8200
            14  C1a C    33.6700  -16.9400
            15  C1a C    28.9100  -14.1400
            16  O6a O    24.0800  -15.5400
            17  C1a C    26.5300  -19.7400
BOND        19
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    2  10 1
            12    8  11 1
            13   11  12 2
            14   12  13 1
            15    9  13 1
            16   12  14 1
            17   10  15 1
            18    4  16 2
            19    6  17 1

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