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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 10:13:00 UTC

Update Date

2021-09-26 23:04:50 UTC

HMDB ID

HMDB0252335

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Flumecinol

Description

Flumecinol, also known as ziksorin or zixoryn, belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups. Based on a literature review a small amount of articles have been published on Flumecinol. This compound has been identified in human blood as reported by (PMID: 31557052 ). Flumecinol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Flumecinol 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

HMDB0252335
     RDKit          3D
Flumecinol
 35 36  0  0  0  0  0  0  0  0999 V2000
   -0.8332    3.1787    0.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3474    1.8692   -0.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6570    0.6487    0.4282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7616    0.7191    1.8517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5443   -0.4944    0.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5521   -1.6623    0.8504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4112   -2.7108    0.5954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3168   -2.6582   -0.4270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3339   -1.5112   -1.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4561   -0.4625   -0.9135 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7455    0.5439    0.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4320    1.5229   -0.6742 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    1.3955   -0.9436 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4865    0.3130   -0.4967 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8594   -0.6844    0.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6290   -1.8561    0.7600 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9849   -1.6234    0.5115 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2727   -2.9966   -0.0315 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4442   -2.0973    2.0578 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5111   -0.5262    0.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7104    3.9127   -0.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5999    3.7527    1.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0512    3.1057    1.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2593    1.8945   -1.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4090    1.8177    0.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0705    1.1109    2.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8908   -1.7896    1.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3615   -3.6124    1.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0121   -3.4718   -0.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0171   -1.4167   -2.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5484    0.4164   -1.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8475    2.3213   -1.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2715    2.1617   -1.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5385    0.2121   -0.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0931   -1.3227    1.0999 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
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  3 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 15 20  2  0
 10  5  1  0
 20 11  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  4 26  1  0
  6 27  1  0
  7 28  1  0
  8 29  1  0
  9 30  1  0
 10 31  1  0
 12 32  1  0
 13 33  1  0
 14 34  1  0
 20 35  1  0
M  END

  Mrv1652309112112132D          

 20 21  0  0  0  0            999 V2000
   -0.2211    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9980   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9980    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8230   -1.7309    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250   -0.6039    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6961   -1.4289    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
  3 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252335

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(O)(C1=CC=CC=C1)C1=CC(=CC=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C16H15F3O/c1-2-15(20,12-7-4-3-5-8-12)13-9-6-10-14(11-13)16(17,18)19/h3-11,20H,2H2,1H3

> <INCHI_KEY>
DVASNQYQOZHAJN-UHFFFAOYSA-N

> <FORMULA>
C16H15F3O

> <MOLECULAR_WEIGHT>
280.29

> <EXACT_MASS>
280.107499592

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
26.670092726146564

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-phenyl-1-[3-(trifluoromethyl)phenyl]propan-1-ol

> <ALOGPS_LOGP>
4.31

> <JCHEM_LOGP>
4.532364175666667

> <ALOGPS_LOGS>
-4.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.345740033221773

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5223733094687963

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
72.49360000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.31e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
flumecinol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0252335
     RDKit          3D
Flumecinol
 35 36  0  0  0  0  0  0  0  0999 V2000
   -0.8332    3.1787    0.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3474    1.8692   -0.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6570    0.6487    0.4282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7616    0.7191    1.8517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5443   -0.4944    0.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5521   -1.6623    0.8504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4112   -2.7108    0.5954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3168   -2.6582   -0.4270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3339   -1.5112   -1.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4561   -0.4625   -0.9135 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7455    0.5439    0.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4320    1.5229   -0.6742 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    1.3955   -0.9436 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4865    0.3130   -0.4967 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8594   -0.6844    0.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6290   -1.8561    0.7600 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9849   -1.6234    0.5115 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2727   -2.9966   -0.0315 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4442   -2.0973    2.0578 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5111   -0.5262    0.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7104    3.9127   -0.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5999    3.7527    1.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0512    3.1057    1.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2593    1.8945   -1.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4090    1.8177    0.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0705    1.1109    2.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8908   -1.7896    1.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3615   -3.6124    1.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0121   -3.4718   -0.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0171   -1.4167   -2.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5484    0.4164   -1.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8475    2.3213   -1.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2715    2.1617   -1.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5385    0.2121   -0.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0931   -1.3227    1.0999 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
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  3 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 15 20  2  0
 10  5  1  0
 20 11  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  4 26  1  0
  6 27  1  0
  7 28  1  0
  8 29  1  0
  9 30  1  0
 10 31  1  0
 12 32  1  0
 13 33  1  0
 14 34  1  0
 20 35  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -0.413   3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.746   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.746   0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.746  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.413  -1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.413  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.746  -3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.080  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.080  -1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.286   0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.056  -0.564   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.596  -0.564   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.366   0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.596   2.104   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.056   2.104   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.366  -1.897   0.000  0.00  0.00           C+0
HETATM   17  F   UNK     0      -7.136  -3.231   0.000  0.00  0.00           F+0
HETATM   18  F   UNK     0      -7.700  -1.127   0.000  0.00  0.00           F+0
HETATM   19  F   UNK     0      -5.033  -2.667   0.000  0.00  0.00           F+0
HETATM   20  O   UNK     0      -0.206   0.770   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   10   20                                             
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    4                                                       
CONECT   10    3   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   16                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   10                                                       
CONECT   16   12   17   18   19                                             
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   16                                                            
CONECT   20    3                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   42    0
END

COMPND    HMDB0252335
HETATM    1  C1  UNL     1      -0.833   3.179   0.359  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.347   1.869  -0.127  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.657   0.649   0.428  1.00  0.00           C  
HETATM    4  O1  UNL     1      -0.762   0.719   1.852  1.00  0.00           O  
HETATM    5  C4  UNL     1      -1.544  -0.494   0.103  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.552  -1.662   0.850  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.411  -2.711   0.595  1.00  0.00           C  
HETATM    8  C7  UNL     1      -3.317  -2.658  -0.427  1.00  0.00           C  
HETATM    9  C8  UNL     1      -3.334  -1.511  -1.196  1.00  0.00           C  
HETATM   10  C9  UNL     1      -2.456  -0.463  -0.914  1.00  0.00           C  
HETATM   11  C10 UNL     1       0.746   0.544   0.067  1.00  0.00           C  
HETATM   12  C11 UNL     1       1.432   1.523  -0.674  1.00  0.00           C  
HETATM   13  C12 UNL     1       2.784   1.395  -0.944  1.00  0.00           C  
HETATM   14  C13 UNL     1       3.486   0.313  -0.497  1.00  0.00           C  
HETATM   15  C14 UNL     1       2.859  -0.684   0.235  1.00  0.00           C  
HETATM   16  C15 UNL     1       3.629  -1.856   0.760  1.00  0.00           C  
HETATM   17  F1  UNL     1       4.985  -1.623   0.511  1.00  0.00           F  
HETATM   18  F2  UNL     1       3.273  -2.997  -0.031  1.00  0.00           F  
HETATM   19  F3  UNL     1       3.444  -2.097   2.058  1.00  0.00           F  
HETATM   20  C16 UNL     1       1.511  -0.526   0.488  1.00  0.00           C  
HETATM   21  H1  UNL     1      -0.710   3.913  -0.472  1.00  0.00           H  
HETATM   22  H2  UNL     1      -1.600   3.753   1.018  1.00  0.00           H  
HETATM   23  H3  UNL     1       0.051   3.106   1.018  1.00  0.00           H  
HETATM   24  H4  UNL     1      -1.259   1.894  -1.242  1.00  0.00           H  
HETATM   25  H5  UNL     1      -2.409   1.818   0.167  1.00  0.00           H  
HETATM   26  H6  UNL     1       0.070   1.111   2.194  1.00  0.00           H  
HETATM   27  H7  UNL     1      -0.891  -1.790   1.719  1.00  0.00           H  
HETATM   28  H8  UNL     1      -2.361  -3.612   1.210  1.00  0.00           H  
HETATM   29  H9  UNL     1      -4.012  -3.472  -0.611  1.00  0.00           H  
HETATM   30  H10 UNL     1      -4.017  -1.417  -2.025  1.00  0.00           H  
HETATM   31  H11 UNL     1      -2.548   0.416  -1.570  1.00  0.00           H  
HETATM   32  H12 UNL     1       0.847   2.321  -1.060  1.00  0.00           H  
HETATM   33  H13 UNL     1       3.271   2.162  -1.525  1.00  0.00           H  
HETATM   34  H14 UNL     1       4.538   0.212  -0.713  1.00  0.00           H  
HETATM   35  H15 UNL     1       1.093  -1.323   1.100  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3   24   25
CONECT    3    4    5   11
CONECT    4   26
CONECT    5    6    6   10
CONECT    6    7   27
CONECT    7    8    8   28
CONECT    8    9   29
CONECT    9   10   10   30
CONECT   10   31
CONECT   11   12   12   20
CONECT   12   13   32
CONECT   13   14   14   33
CONECT   14   15   34
CONECT   15   16   20   20
CONECT   16   17   18   19
CONECT   20   35
END

HMDB0252335
     RDKit          3D
Flumecinol
 35 36  0  0  0  0  0  0  0  0999 V2000
   -0.8332    3.1787    0.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3474    1.8692   -0.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6570    0.6487    0.4282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7616    0.7191    1.8517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5443   -0.4944    0.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5521   -1.6623    0.8504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4112   -2.7108    0.5954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3168   -2.6582   -0.4270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3339   -1.5112   -1.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4561   -0.4625   -0.9135 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7455    0.5439    0.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4320    1.5229   -0.6742 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    1.3955   -0.9436 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4865    0.3130   -0.4967 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8594   -0.6844    0.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6290   -1.8561    0.7600 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9849   -1.6234    0.5115 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2727   -2.9966   -0.0315 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4442   -2.0973    2.0578 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5111   -0.5262    0.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7104    3.9127   -0.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5999    3.7527    1.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0512    3.1057    1.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2593    1.8945   -1.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4090    1.8177    0.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0705    1.1109    2.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8908   -1.7896    1.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3615   -3.6124    1.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0121   -3.4718   -0.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0171   -1.4167   -2.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5484    0.4164   -1.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8475    2.3213   -1.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2715    2.1617   -1.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5385    0.2121   -0.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0931   -1.3227    1.0999 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
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  3 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 15 20  2  0
 10  5  1  0
 20 11  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  4 26  1  0
  6 27  1  0
  7 28  1  0
  8 29  1  0
  9 30  1  0
 10 31  1  0
 12 32  1  0
 13 33  1  0
 14 34  1  0
 20 35  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-(3-Trifluoromethylphenyl)-1-phenylpropanol	HMDB
Ziksorin	HMDB
Zixoryn	HMDB
Zyxorin	HMDB
Flumacinol	HMDB
Flumatsynol	HMDB
m-Trifluoromethyl-alpha-ethylbenzhydrol	HMDB

Chemical Formula

C₁₆H₁₅F₃O

Average Molecular Weight

280.29

Monoisotopic Molecular Weight

280.107499592

IUPAC Name

1-phenyl-1-[3-(trifluoromethyl)phenyl]propan-1-ol

Traditional Name

flumecinol

CAS Registry Number

Not Available

SMILES

CCC(O)(C1=CC=CC=C1)C1=CC(=CC=C1)C(F)(F)F

InChI Identifier

InChI=1S/C16H15F3O/c1-2-15(20,12-7-4-3-5-8-12)13-9-6-10-14(11-13)16(17,18)19/h3-11,20H,2H2,1H3

InChI Key

DVASNQYQOZHAJN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylmethanes

Direct Parent

Diphenylmethanes

Alternative Parents

Substituents

Diphenylmethane
Trifluoromethylbenzene
Phenylpropane
Tertiary alcohol
Organic oxygen compound
Hydrocarbon derivative
Aromatic alcohol
Organooxygen compound
Organofluoride
Organohalogen compound
Alkyl halide
Alkyl fluoride
Alcohol
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (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	4.31	ALOGPS
logP	4.53	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	13.35	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	72.49 m³·mol⁻¹	ChemAxon
Polarizability	26.67 Å³	ChemAxon
Number of Rings	2	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]+	163.444	30932474
DeepCCS	[M-H]-	161.086	30932474
DeepCCS	[M-2H]-	194.645	30932474
DeepCCS	[M+Na]+	169.872	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Flumecinol	CCC(O)(C1=CC=CC=C1)C1=CC(=CC=C1)C(F)(F)F	2131.0	Standard polar	33892256
Flumecinol	CCC(O)(C1=CC=CC=C1)C1=CC(=CC=C1)C(F)(F)F	1681.7	Standard non polar	33892256
Flumecinol	CCC(O)(C1=CC=CC=C1)C1=CC(=CC=C1)C(F)(F)F	1708.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Flumecinol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0zmi-4950000000-7e9be097075e44e5f8fd	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Flumecinol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Flumecinol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Flumecinol GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flumecinol 10V, Positive-QTOF	splash10-01q9-0090000000-09d49cd1ecfd9355932a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flumecinol 20V, Positive-QTOF	splash10-03e9-0190000000-25b8c89e7f1278b9e270	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flumecinol 40V, Positive-QTOF	splash10-00n0-1940000000-4886fa4161e1436d46c9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flumecinol 10V, Negative-QTOF	splash10-004i-0090000000-71c2c64c39e44d848e0d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flumecinol 20V, Negative-QTOF	splash10-004j-0090000000-159db76b040d94e0c1d2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flumecinol 40V, Negative-QTOF	splash10-0002-0390000000-ef6a8435a1b330329c1c	2021-10-12	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

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

38204

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

41870

PDB ID

Not Available

ChEBI ID

Not Available

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 Flumecinol (HMDB0252335)

MOL for HMDB0252335 (Flumecinol)

3D MOL for HMDB0252335 (Flumecinol)

3D SDF for HMDB0252335 (Flumecinol)

3D-SDF for HMDB0252335 (Flumecinol)

PDB for HMDB0252335 (Flumecinol)

3D PDB for HMDB0252335 (Flumecinol)

SMILES for HMDB0252335 (Flumecinol)

INCHI for HMDB0252335 (Flumecinol)

Structure for HMDB0252335 (Flumecinol)

3D Structure for HMDB0252335 (Flumecinol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra