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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 10:03:00 UTC

Update Date

2021-09-26 23:04:37 UTC

HMDB ID

HMDB0252200

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Fenfluramine

Description

Fenfluramine, also known as ponderax, belongs to the class of organic compounds known as amphetamines and derivatives. These are organic compounds containing or derived from 1-phenylpropan-2-amine. Based on a literature review a significant number of articles have been published on Fenfluramine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Fenfluramine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Fenfluramine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0252200
     RDKit          3D
Fenfluramine
 32 32  0  0  0  0  0  0  0  0999 V2000
   -4.7281    0.6215    1.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3734    0.7391    0.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4293   -0.1401    1.0523 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1676   -0.0674    0.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100   -0.5621   -1.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0949   -0.7052    1.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2353   -0.6495    0.4886 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6638   -1.6996   -0.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8759   -1.6674   -0.9684 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6953   -0.5493   -0.8539 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2948    0.5081   -0.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1670    1.7208    0.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4664    1.3931    0.3384 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1186    2.4840   -1.1066 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6928    2.5129    1.0794 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0676    0.4473    0.5838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2527   -0.2822    0.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5078    0.5708    2.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3281    1.5103    0.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0141    1.7805    0.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4255    0.5159   -0.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8160   -1.0828    1.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9201    1.0463    0.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829   -0.9822   -1.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0631   -1.3774   -1.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6425    0.2449   -1.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0343   -0.2378    2.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3369   -1.7791    1.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0089   -2.5744   -0.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1685   -2.5050   -1.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6380   -0.4956   -1.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7343    1.2616    1.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
 11 16  2  0
 16  7  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  8 29  1  0
  9 30  1  0
 10 31  1  0
 16 32  1  0
M  END

574
  Mrv0541 02231214472D          

 16 16  0  0  1  0            999 V2000
    3.6830    2.0625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3330    2.0625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.8876    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 16  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252200

> <DATABASE_NAME>
hmdb

> <SMILES>
CCNC(C)CC1=CC(=CC=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C12H16F3N/c1-3-16-9(2)7-10-5-4-6-11(8-10)12(13,14)15/h4-6,8-9,16H,3,7H2,1-2H3

> <INCHI_KEY>
DBGIVFWFUFKIQN-UHFFFAOYSA-N

> <FORMULA>
C12H16F3N

> <MOLECULAR_WEIGHT>
231.2573

> <EXACT_MASS>
231.123484132

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
22.50663746353323

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl({1-[3-(trifluoromethyl)phenyl]propan-2-yl})amine

> <ALOGPS_LOGP>
3.30

> <JCHEM_LOGP>
3.4714873116666665

> <ALOGPS_LOGS>
-4.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.215413995825989

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
59.202099999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.15e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
redux

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0252200
     RDKit          3D
Fenfluramine
 32 32  0  0  0  0  0  0  0  0999 V2000
   -4.7281    0.6215    1.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3734    0.7391    0.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4293   -0.1401    1.0523 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1676   -0.0674    0.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100   -0.5621   -1.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0949   -0.7052    1.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2353   -0.6495    0.4886 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6638   -1.6996   -0.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8759   -1.6674   -0.9684 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6953   -0.5493   -0.8539 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2948    0.5081   -0.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1670    1.7208    0.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4664    1.3931    0.3384 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1186    2.4840   -1.1066 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6928    2.5129    1.0794 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0676    0.4473    0.5838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2527   -0.2822    0.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5078    0.5708    2.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3281    1.5103    0.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0141    1.7805    0.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4255    0.5159   -0.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8160   -1.0828    1.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9201    1.0463    0.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829   -0.9822   -1.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0631   -1.3774   -1.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6425    0.2449   -1.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0343   -0.2378    2.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3369   -1.7791    1.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0089   -2.5744   -0.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1685   -2.5050   -1.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6380   -0.4956   -1.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7343    1.2616    1.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
 11 16  2  0
 16  7  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  8 29  1  0
  9 30  1  0
 10 31  1  0
 16 32  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 574                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  F   UNK     0       6.875   3.850   0.000  0.00  0.00           F+0
HETATM    2  F   UNK     0       9.955   3.850   0.000  0.00  0.00           F+0
HETATM    3  F   UNK     0       8.415   5.390   0.000  0.00  0.00           F+0
HETATM    4  N   UNK     0       4.414  -3.080   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       5.748  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.748  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.081   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.081  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.414  -4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.081   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.415  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.415   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.748   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.748   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.080  -5.390   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.415   3.850   0.000  0.00  0.00           C+0
CONECT    1   16                                                            
CONECT    2   16                                                            
CONECT    3   16                                                            
CONECT    4    5    9                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6   10   11                                                  
CONECT    8    5                                                            
CONECT    9    4   15                                                       
CONECT   10    7   12                                                       
CONECT   11    7   13                                                       
CONECT   12   10   14   16                                                  
CONECT   13   11   14                                                       
CONECT   14   12   13                                                       
CONECT   15    9                                                            
CONECT   16    1    2    3   12                                             
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END

COMPND    HMDB0252200
HETATM    1  C1  UNL     1      -4.728   0.622   1.101  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.373   0.739   0.418  1.00  0.00           C  
HETATM    3  N1  UNL     1      -2.429  -0.140   1.052  1.00  0.00           N  
HETATM    4  C3  UNL     1      -1.168  -0.067   0.375  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.310  -0.562  -1.021  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.095  -0.705   1.185  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.235  -0.650   0.489  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.664  -1.700  -0.301  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.876  -1.667  -0.968  1.00  0.00           C  
HETATM   10  C9  UNL     1       3.695  -0.549  -0.854  1.00  0.00           C  
HETATM   11  C10 UNL     1       3.295   0.508  -0.078  1.00  0.00           C  
HETATM   12  C11 UNL     1       4.167   1.721   0.032  1.00  0.00           C  
HETATM   13  F1  UNL     1       5.466   1.393   0.338  1.00  0.00           F  
HETATM   14  F2  UNL     1       4.119   2.484  -1.107  1.00  0.00           F  
HETATM   15  F3  UNL     1       3.693   2.513   1.079  1.00  0.00           F  
HETATM   16  C12 UNL     1       2.068   0.447   0.584  1.00  0.00           C  
HETATM   17  H1  UNL     1      -5.253  -0.282   0.745  1.00  0.00           H  
HETATM   18  H2  UNL     1      -4.508   0.571   2.173  1.00  0.00           H  
HETATM   19  H3  UNL     1      -5.328   1.510   0.796  1.00  0.00           H  
HETATM   20  H4  UNL     1      -3.014   1.780   0.594  1.00  0.00           H  
HETATM   21  H5  UNL     1      -3.425   0.516  -0.654  1.00  0.00           H  
HETATM   22  H6  UNL     1      -2.816  -1.083   1.226  1.00  0.00           H  
HETATM   23  H7  UNL     1      -0.920   1.046   0.313  1.00  0.00           H  
HETATM   24  H8  UNL     1      -0.383  -0.982  -1.469  1.00  0.00           H  
HETATM   25  H9  UNL     1      -2.063  -1.377  -1.154  1.00  0.00           H  
HETATM   26  H10 UNL     1      -1.642   0.245  -1.705  1.00  0.00           H  
HETATM   27  H11 UNL     1      -0.034  -0.238   2.191  1.00  0.00           H  
HETATM   28  H12 UNL     1      -0.337  -1.779   1.358  1.00  0.00           H  
HETATM   29  H13 UNL     1       1.009  -2.574  -0.379  1.00  0.00           H  
HETATM   30  H14 UNL     1       3.169  -2.505  -1.574  1.00  0.00           H  
HETATM   31  H15 UNL     1       4.638  -0.496  -1.354  1.00  0.00           H  
HETATM   32  H16 UNL     1       1.734   1.262   1.184  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3   20   21
CONECT    3    4   22
CONECT    4    5    6   23
CONECT    5   24   25   26
CONECT    6    7   27   28
CONECT    7    8    8   16
CONECT    8    9   29
CONECT    9   10   10   30
CONECT   10   11   31
CONECT   11   12   16   16
CONECT   12   13   14   15
CONECT   16   32
END

HMDB0252200
     RDKit          3D
Fenfluramine
 32 32  0  0  0  0  0  0  0  0999 V2000
   -4.7281    0.6215    1.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3734    0.7391    0.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4293   -0.1401    1.0523 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1676   -0.0674    0.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100   -0.5621   -1.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0949   -0.7052    1.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2353   -0.6495    0.4886 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6638   -1.6996   -0.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8759   -1.6674   -0.9684 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6953   -0.5493   -0.8539 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2948    0.5081   -0.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1670    1.7208    0.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4664    1.3931    0.3384 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1186    2.4840   -1.1066 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6928    2.5129    1.0794 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0676    0.4473    0.5838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2527   -0.2822    0.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5078    0.5708    2.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3281    1.5103    0.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0141    1.7805    0.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4255    0.5159   -0.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8160   -1.0828    1.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9201    1.0463    0.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829   -0.9822   -1.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0631   -1.3774   -1.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6425    0.2449   -1.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0343   -0.2378    2.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3369   -1.7791    1.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0089   -2.5744   -0.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1685   -2.5050   -1.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6380   -0.4956   -1.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7343    1.2616    1.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
 11 16  2  0
 16  7  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  8 29  1  0
  9 30  1  0
 10 31  1  0
 16 32  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(+-)-Fenfluramine	ChEBI
1-(m-Trifluoromethyl-phenyl)-2-ethylaminopropane	ChEBI
2-Ethylamino-1-(3-trifluoromethylphenyl)propane	ChEBI
3-(Trifluoromethyl)-N-ethyl-alpha-methylphenethylamine	ChEBI
Ethyl-[1-methyl-2-(3-trifluoromethyl-phenyl)-ethyl]-amine	ChEBI
Fenfluraminum	ChEBI
N-Ethyl-1-(3-(trifluoromethyl)phenyl)propan-2-amine	ChEBI
N-Ethyl-alpha-methyl-3-trifluoromethylphenethylamine	ChEBI
Ponderax	Kegg
3-(Trifluoromethyl)-N-ethyl-a-methylphenethylamine	Generator
3-(Trifluoromethyl)-N-ethyl-α-methylphenethylamine	Generator
N-Ethyl-a-methyl-3-trifluoromethylphenethylamine	Generator
N-Ethyl-α-methyl-3-trifluoromethylphenethylamine	Generator
Isomeride	MeSH
Fenfluramine hydrochloride, (+-)-isomer	MeSH
Fenfluramine, (+-)-isomer	MeSH
Fenfluramine, R-isomer	MeSH
Pondimin	MeSH
Robins brand OF fenfluramine hydrochloride	MeSH
Fenfluramine hydrochloride, R isomer	MeSH
Fenfluramine, R isomer	MeSH
Fenfluramine hydrochloride	MeSH
Fenfluramine hydrochloride, R-isomer	MeSH
Hydrochloride, fenfluramine	MeSH

Chemical Formula

C₁₂H₁₆F₃N

Average Molecular Weight

231.2573

Monoisotopic Molecular Weight

231.123484132

IUPAC Name

ethyl({1-[3-(trifluoromethyl)phenyl]propan-2-yl})amine

Traditional Name

redux

CAS Registry Number

Not Available

SMILES

CCNC(C)CC1=CC(=CC=C1)C(F)(F)F

InChI Identifier

InChI=1S/C12H16F3N/c1-3-16-9(2)7-10-5-4-6-11(8-10)12(13,14)15/h4-6,8-9,16H,3,7H2,1-2H3

InChI Key

DBGIVFWFUFKIQN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as amphetamines and derivatives. These are organic compounds containing or derived from 1-phenylpropan-2-amine.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenethylamines

Direct Parent

Amphetamines and derivatives

Alternative Parents

Substituents

Amphetamine or derivatives
Trifluoromethylbenzene
Phenylpropane
Aralkylamine
Secondary aliphatic amine
Secondary amine
Alkyl fluoride
Hydrocarbon derivative
Organonitrogen compound
Organofluoride
Organohalogen compound
Organopnictogen compound
Organic nitrogen compound
Amine
Alkyl halide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

secondary amino compound (CHEBI:5000 )
(trifluoromethyl)benzenes (CHEBI:5000 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.3	ALOGPS
logP	3.47	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Basic)	10.22	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	12.03 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	59.2 m³·mol⁻¹	ChemAxon
Polarizability	22.51 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	155.528	30932474
DeepCCS	[M-H]-	153.17	30932474
DeepCCS	[M-2H]-	186.826	30932474
DeepCCS	[M+Na]+	162.659	30932474
AllCCS	[M+H]+	152.3	32859911
AllCCS	[M+H-H2O]+	148.5	32859911
AllCCS	[M+NH4]+	155.9	32859911
AllCCS	[M+Na]+	156.9	32859911
AllCCS	[M-H]-	152.5	32859911
AllCCS	[M+Na-2H]-	152.9	32859911
AllCCS	[M+HCOO]-	153.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Fenfluramine	CCNC(C)CC1=CC(=CC=C1)C(F)(F)F	1602.9	Standard polar	33892256
Fenfluramine	CCNC(C)CC1=CC(=CC=C1)C(F)(F)F	1267.1	Standard non polar	33892256
Fenfluramine	CCNC(C)CC1=CC(=CC=C1)C(F)(F)F	1222.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Fenfluramine,1TMS,isomer #1	CCN(C(C)CC1=CC=CC(C(F)(F)F)=C1)[Si](C)(C)C	1469.9	Semi standard non polar	33892256
Fenfluramine,1TMS,isomer #1	CCN(C(C)CC1=CC=CC(C(F)(F)F)=C1)[Si](C)(C)C	1530.0	Standard non polar	33892256
Fenfluramine,1TMS,isomer #1	CCN(C(C)CC1=CC=CC(C(F)(F)F)=C1)[Si](C)(C)C	1490.0	Standard polar	33892256
Fenfluramine,1TBDMS,isomer #1	CCN(C(C)CC1=CC=CC(C(F)(F)F)=C1)[Si](C)(C)C(C)(C)C	1684.7	Semi standard non polar	33892256
Fenfluramine,1TBDMS,isomer #1	CCN(C(C)CC1=CC=CC(C(F)(F)F)=C1)[Si](C)(C)C(C)(C)C	1727.5	Standard non polar	33892256
Fenfluramine,1TBDMS,isomer #1	CCN(C(C)CC1=CC=CC(C(F)(F)F)=C1)[Si](C)(C)C(C)(C)C	1628.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Fenfluramine GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-9210000000-aba8427e1b8b103e780b	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fenfluramine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Fenfluramine LC-ESI-QTOF , positive-QTOF	splash10-001i-0090000000-41a095f72665e3a6fc34	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Fenfluramine LC-ESI-QTOF , positive-QTOF	splash10-0a4i-0910000000-481b943f32db11f34ee9	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Fenfluramine LC-ESI-QTOF , positive-QTOF	splash10-0a4i-0900000000-b47283685814bef28517	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Fenfluramine LC-ESI-QTOF , positive-QTOF	splash10-0a4i-0900000000-68de81754e901e800d97	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Fenfluramine LC-ESI-QTOF , positive-QTOF	splash10-0a4i-0900000000-051ff0ad0ba0c9f76270	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Fenfluramine LC-ESI-QQ , positive-QTOF	splash10-014i-0290000000-a4eef1b513aee06fe04c	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Fenfluramine LC-ESI-QQ , positive-QTOF	splash10-00kb-2930000000-e89db6ca285f5e38a85e	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Fenfluramine LC-ESI-QQ , positive-QTOF	splash10-0a4j-5900000000-d43b57acff766553a26a	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Fenfluramine LC-ESI-QQ , positive-QTOF	splash10-0a4i-9600000000-b49ac50c8a44403f71f6	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Fenfluramine LC-ESI-QQ , positive-QTOF	splash10-0aor-9400000000-98167d6254e10b1cb5fe	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Fenfluramine LC-ESI-IT , positive-QTOF	splash10-0a4r-0900000000-8fa48db488adb62ea334	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Fenfluramine LC-ESI-QFT , positive-QTOF	splash10-053r-0970000000-f9a49d7622ec3ba9a1d4	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Fenfluramine LC-ESI-QFT , positive-QTOF	splash10-0a4i-0900000000-ab20d5fae96b357efb96	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Fenfluramine LC-ESI-QFT , positive-QTOF	splash10-0a4i-0900000000-486062095dc4b5f9673d	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Fenfluramine LC-ESI-QFT , positive-QTOF	splash10-0a4i-0900000000-f339087f5b3e001e72e8	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Fenfluramine LC-ESI-QFT , positive-QTOF	splash10-0a4i-0900000000-7d7a0ce1b53c5f8aca3e	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Fenfluramine 40V, Positive-QTOF	splash10-0a4i-0900000000-fca90351c2c40bcbea2d	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Fenfluramine 20V, Positive-QTOF	splash10-0a4i-0910000000-0fab7ed0d9d454eb1b62	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Fenfluramine 10V, Positive-QTOF	splash10-001i-0090000000-2e91ebdd7e7834225fc9	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenfluramine 10V, Positive-QTOF	splash10-001i-1190000000-7fbe4443e51aea6826c3	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenfluramine 20V, Positive-QTOF	splash10-001r-8890000000-5cd73b17e1103d99e7fb	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenfluramine 40V, Positive-QTOF	splash10-00ov-9610000000-58d820854fe8992bc6a3	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenfluramine 10V, Negative-QTOF	splash10-001i-0090000000-96055c6c721aecfc76f8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenfluramine 20V, Negative-QTOF	splash10-001i-2190000000-2f8c88fb4bc53943412f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenfluramine 40V, Negative-QTOF	splash10-0006-9410000000-a342d0ae14c5230c00a4	2016-08-03	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB00574

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

3220

KEGG Compound ID

C06996

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Fenfluramine

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

5000

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Fenfluramine (HMDB0252200)

MOL for HMDB0252200 (Fenfluramine)

3D MOL for HMDB0252200 (Fenfluramine)

3D SDF for HMDB0252200 (Fenfluramine)

3D-SDF for HMDB0252200 (Fenfluramine)

PDB for HMDB0252200 (Fenfluramine)

3D PDB for HMDB0252200 (Fenfluramine)

SMILES for HMDB0252200 (Fenfluramine)

INCHI for HMDB0252200 (Fenfluramine)

Structure for HMDB0252200 (Fenfluramine)

3D Structure for HMDB0252200 (Fenfluramine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra