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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-08-28 19:17:50 UTC

Update Date

2021-09-26 22:48:54 UTC

HMDB ID

HMDB0242238

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(+)-(R)-2-(2,4-Difluorophenyl)-1-(3-((E)-4-(2,2,3,3-tetrafluoropropoxy)styryl)-1,2,4-triazol-1-yl)-3-(1,2,4-triazol-1-yl)propan-2-ol

Description

2-(2,4-difluorophenyl)-1-(3-{2-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]ethenyl}-1H-1,2,4-triazol-1-yl)-3-(1H-1,2,4-triazol-1-yl)propan-2-ol belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. Based on a literature review very few articles have been published on 2-(2,4-difluorophenyl)-1-(3-{2-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]ethenyl}-1H-1,2,4-triazol-1-yl)-3-(1H-1,2,4-triazol-1-yl)propan-2-ol. This compound has been identified in human blood as reported by (PMID: 31557052 ). (+)-(r)-2-(2,4-difluorophenyl)-1-(3-((e)-4-(2,2,3,3-tetrafluoropropoxy)styryl)-1,2,4-triazol-1-yl)-3-(1,2,4-triazol-1-yl)propan-2-ol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (+)-(R)-2-(2,4-Difluorophenyl)-1-(3-((E)-4-(2,2,3,3-tetrafluoropropoxy)styryl)-1,2,4-triazol-1-yl)-3-(1,2,4-triazol-1-yl)propan-2-ol 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


  Mrv1652308282121272D          

 38 41  0  0  0  0            999 V2000
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 33 38  1  0  0  0  0
M  END

HMDB0242238
     RDKit          3D
(+)-(R)-2-(2,4-Difluorophenyl)-1-(3-((E)-4-(2,2,3,3-tetrafluoropropoxy)styryl...
 58 61  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652308282121272D          

 38 41  0  0  0  0            999 V2000
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 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 33 37  1  0  0  0  0
 33 38  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0242238

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(CN1C=NC=N1)(CN1C=NC(C=CC2=CC=C(OCC(F)(F)C(F)F)C=C2)=N1)C1=C(F)C=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H20F6N6O2/c25-17-4-7-19(20(26)9-17)23(37,10-35-14-31-13-33-35)11-36-15-32-21(34-36)8-3-16-1-5-18(6-2-16)38-12-24(29,30)22(27)28/h1-9,13-15,22,37H,10-12H2

> <INCHI_KEY>
FZEJTXCSLUORDW-UHFFFAOYSA-N

> <FORMULA>
C24H20F6N6O2

> <MOLECULAR_WEIGHT>
538.454

> <EXACT_MASS>
538.155192886

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
48.26553168711499

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(2,4-difluorophenyl)-1-(3-{2-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]ethenyl}-1H-1,2,4-triazol-1-yl)-3-(1H-1,2,4-triazol-1-yl)propan-2-ol

> <ALOGPS_LOGP>
4.14

> <JCHEM_LOGP>
4.202854176

> <ALOGPS_LOGS>
-4.82

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.710316915324693

> <JCHEM_PKA_STRONGEST_BASIC>
2.3302676209318283

> <JCHEM_POLAR_SURFACE_AREA>
90.88000000000001

> <JCHEM_REFRACTIVITY>
147.93169999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.15e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(2,4-difluorophenyl)-1-(3-{2-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]ethenyl}-1,2,4-triazol-1-yl)-3-(1,2,4-triazol-1-yl)propan-2-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0242238
     RDKit          3D
(+)-(R)-2-(2,4-Difluorophenyl)-1-(3-((E)-4-(2,2,3,3-tetrafluoropropoxy)styryl...
 58 61  0  0  0  0  0  0  0  0999 V2000
   -5.6319    1.4788    0.9152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4387    0.9069    0.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2008    1.6847   -0.9185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3291    1.5556   -1.8045 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3918    2.3781   -1.8041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2497    1.9801   -2.7431 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6840    0.8981   -3.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5086    0.6299   -2.7461 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3971    1.2764    1.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0683    0.8709    1.1444 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1259    1.5307    0.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0128    0.8364    0.5344 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1565   -0.2606    1.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6503   -1.3556    1.7052 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8727   -1.6157    1.6207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9918   -0.9080    1.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1697   -1.6414    0.7505 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3000   -1.0330    0.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3839    0.3218    0.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5276    0.9370   -0.4147 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6823    0.1435   -0.6988 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8181    0.9720   -1.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1355    1.8969   -0.2272 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5474    1.5640   -2.4125 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0199    0.0713   -1.3646 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7806   -0.9544   -2.2597 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.3516   -0.5265   -0.1615 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2604    1.0476    0.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0939    0.4324    0.8301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4852   -0.1942    1.6278 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7048   -0.5132    0.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8907   -1.0806    0.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1683   -2.4201    0.5639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2634   -3.2699   -0.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4994   -4.6106   -0.1338 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0919   -2.7453   -0.5179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8131   -1.3802   -0.4273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6744   -0.8720   -0.9650 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6233    1.2207    1.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2389    1.4407   -1.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1124    2.7550   -0.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5657    3.2483   -1.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1897    0.3687   -4.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4480    2.4114    1.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8190    0.9484    2.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2494    2.4635   -0.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0668   -2.1989    2.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1596   -2.6282    2.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1105   -2.7092    0.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1956   -1.6244    0.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0184   -0.3220    0.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4371   -0.6979   -1.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9158    0.6171   -1.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2708    2.1284    0.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2824    1.0867    1.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6142   -0.4043    1.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1003   -2.7821    0.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3209   -3.3540   -1.0014 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
  5  6  2  0
  6  7  1  0
  7  8  2  0
  2  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 19 28  1  0
 28 29  2  0
 13 30  2  0
  2 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 34 36  1  0
 36 37  2  0
 37 38  1  0
  8  4  1  0
 30 10  1  0
 37 31  1  0
 29 16  1  0
  1 39  1  0
  3 40  1  0
  3 41  1  0
  5 42  1  0
  7 43  1  0
  9 44  1  0
  9 45  1  0
 11 46  1  0
 14 47  1  0
 15 48  1  0
 17 49  1  0
 18 50  1  0
 21 51  1  0
 21 52  1  0
 25 53  1  0
 28 54  1  0
 29 55  1  0
 32 56  1  0
 33 57  1  0
 36 58  1  0
M  END

HEADER    PROTEIN                                 28-AUG-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-AUG-21         0                                  
HETATM    1  C   UNK     0      -3.802   0.655   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.802   2.195   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.468   2.965   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.134   2.195   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.134   0.655   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.468  -0.115   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.468  -1.655   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.134  -2.425   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.134  -3.965   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       0.111  -4.870   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0      -0.364  -6.335   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      -1.904  -6.335   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      -2.380  -4.870   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       0.541  -7.581   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.072  -7.420   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.233  -8.951   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       0.987  -9.856   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      -0.477  -9.381   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      -1.382 -10.626   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      -0.477 -11.872   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       0.987 -11.396   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       3.604  -7.259   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.230  -5.852   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.762  -5.691   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.667  -6.937   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.041  -8.344   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.509  -8.505   0.000  0.00  0.00           C+0
HETATM   28  F   UNK     0       8.199  -6.776   0.000  0.00  0.00           F+0
HETATM   29  F   UNK     0       3.325  -4.606   0.000  0.00  0.00           F+0
HETATM   30  O   UNK     0       1.911  -5.888   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -2.468   4.505   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -3.802   5.275   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.802   6.815   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.802   8.355   0.000  0.00  0.00           C+0
HETATM   35  F   UNK     0      -5.136   9.125   0.000  0.00  0.00           F+0
HETATM   36  F   UNK     0      -2.468   9.125   0.000  0.00  0.00           F+0
HETATM   37  F   UNK     0      -2.262   6.815   0.000  0.00  0.00           F+0
HETATM   38  F   UNK     0      -5.342   6.815   0.000  0.00  0.00           F+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   31                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   13                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12    9                                                       
CONECT   14   11   15                                                       
CONECT   15   14   16   22   30                                             
CONECT   16   15   17                                                       
CONECT   17   16   18   21                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   17                                                       
CONECT   22   15   23   27                                                  
CONECT   23   22   24   29                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   28                                                  
CONECT   26   25   27                                                       
CONECT   27   26   22                                                       
CONECT   28   25                                                            
CONECT   29   23                                                            
CONECT   30   15                                                            
CONECT   31    3   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   37   38                                             
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   33                                                            
CONECT   38   33                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   82    0
END

COMPND    HMDB0253358
HETATM    1  O1  UNL     1      -5.729   2.361   0.974  1.00  0.00           O  
HETATM    2  C1  UNL     1      -4.342   2.378   0.527  1.00  0.00           C  
HETATM    3  C2  UNL     1      -4.403   3.417  -0.587  1.00  0.00           C  
HETATM    4  N1  UNL     1      -5.406   3.096  -1.578  1.00  0.00           N  
HETATM    5  C3  UNL     1      -5.434   2.429  -2.701  1.00  0.00           C  
HETATM    6  N2  UNL     1      -6.695   2.456  -3.215  1.00  0.00           N  
HETATM    7  C4  UNL     1      -7.440   3.155  -2.381  1.00  0.00           C  
HETATM    8  N3  UNL     1      -6.666   3.557  -1.370  1.00  0.00           N  
HETATM    9  C5  UNL     1      -4.071   1.079  -0.084  1.00  0.00           C  
HETATM   10  N4  UNL     1      -2.763   0.783  -0.598  1.00  0.00           N  
HETATM   11  C6  UNL     1      -2.168   1.075  -1.765  1.00  0.00           C  
HETATM   12  N5  UNL     1      -0.969   0.450  -1.768  1.00  0.00           N  
HETATM   13  C7  UNL     1      -0.796  -0.228  -0.630  1.00  0.00           C  
HETATM   14  C8  UNL     1       0.353  -1.040  -0.225  1.00  0.00           C  
HETATM   15  C9  UNL     1       1.381  -1.172  -1.015  1.00  0.00           C  
HETATM   16  C10 UNL     1       2.573  -1.955  -0.711  1.00  0.00           C  
HETATM   17  C11 UNL     1       3.623  -2.029  -1.633  1.00  0.00           C  
HETATM   18  C12 UNL     1       4.760  -2.763  -1.368  1.00  0.00           C  
HETATM   19  C13 UNL     1       4.921  -3.459  -0.186  1.00  0.00           C  
HETATM   20  O2  UNL     1       6.081  -4.186   0.043  1.00  0.00           O  
HETATM   21  C14 UNL     1       7.099  -4.212  -0.939  1.00  0.00           C  
HETATM   22  C15 UNL     1       8.271  -5.042  -0.524  1.00  0.00           C  
HETATM   23  F1  UNL     1       9.198  -4.986  -1.571  1.00  0.00           F  
HETATM   24  F2  UNL     1       7.941  -6.382  -0.388  1.00  0.00           F  
HETATM   25  C16 UNL     1       8.881  -4.514   0.749  1.00  0.00           C  
HETATM   26  F3  UNL     1       9.294  -3.208   0.511  1.00  0.00           F  
HETATM   27  F4  UNL     1       9.967  -5.300   1.080  1.00  0.00           F  
HETATM   28  C17 UNL     1       3.893  -3.392   0.727  1.00  0.00           C  
HETATM   29  C18 UNL     1       2.736  -2.647   0.461  1.00  0.00           C  
HETATM   30  N6  UNL     1      -1.907  -0.011   0.073  1.00  0.00           N  
HETATM   31  C19 UNL     1      -3.620   2.812   1.726  1.00  0.00           C  
HETATM   32  C20 UNL     1      -2.631   2.169   2.400  1.00  0.00           C  
HETATM   33  C21 UNL     1      -1.991   2.677   3.538  1.00  0.00           C  
HETATM   34  C22 UNL     1      -2.396   3.903   3.997  1.00  0.00           C  
HETATM   35  F5  UNL     1      -1.809   4.430   5.087  1.00  0.00           F  
HETATM   36  C23 UNL     1      -3.387   4.589   3.358  1.00  0.00           C  
HETATM   37  C24 UNL     1      -3.985   4.058   2.252  1.00  0.00           C  
HETATM   38  F6  UNL     1      -4.996   4.775   1.722  1.00  0.00           F  
HETATM   39  H1  UNL     1      -6.203   1.636   0.511  1.00  0.00           H  
HETATM   40  H2  UNL     1      -3.418   3.370  -1.139  1.00  0.00           H  
HETATM   41  H3  UNL     1      -4.589   4.398  -0.186  1.00  0.00           H  
HETATM   42  H4  UNL     1      -4.644   1.920  -3.200  1.00  0.00           H  
HETATM   43  H5  UNL     1      -8.497   3.416  -2.415  1.00  0.00           H  
HETATM   44  H6  UNL     1      -4.781   0.874  -0.948  1.00  0.00           H  
HETATM   45  H7  UNL     1      -4.366   0.234   0.634  1.00  0.00           H  
HETATM   46  H8  UNL     1      -2.580   1.696  -2.531  1.00  0.00           H  
HETATM   47  H9  UNL     1       0.345  -1.528   0.730  1.00  0.00           H  
HETATM   48  H10 UNL     1       1.333  -0.645  -1.988  1.00  0.00           H  
HETATM   49  H11 UNL     1       3.488  -1.480  -2.558  1.00  0.00           H  
HETATM   50  H12 UNL     1       5.565  -2.801  -2.112  1.00  0.00           H  
HETATM   51  H13 UNL     1       7.449  -3.196  -1.195  1.00  0.00           H  
HETATM   52  H14 UNL     1       6.707  -4.642  -1.904  1.00  0.00           H  
HETATM   53  H15 UNL     1       8.136  -4.591   1.550  1.00  0.00           H  
HETATM   54  H16 UNL     1       3.974  -3.921   1.667  1.00  0.00           H  
HETATM   55  H17 UNL     1       1.940  -2.617   1.210  1.00  0.00           H  
HETATM   56  H18 UNL     1      -2.321   1.208   2.091  1.00  0.00           H  
HETATM   57  H19 UNL     1      -1.212   2.153   4.054  1.00  0.00           H  
HETATM   58  H20 UNL     1      -3.693   5.560   3.741  1.00  0.00           H  
CONECT    1    2   39
CONECT    2    3    9   31
CONECT    3    4   40   41
CONECT    4    5    8
CONECT    5    6    6   42
CONECT    6    7
CONECT    7    8    8   43
CONECT    9   10   44   45
CONECT   10   11   30
CONECT   11   12   12   46
CONECT   12   13
CONECT   13   14   30   30
CONECT   14   15   15   47
CONECT   15   16   48
CONECT   16   17   17   29
CONECT   17   18   49
CONECT   18   19   19   50
CONECT   19   20   28
CONECT   20   21
CONECT   21   22   51   52
CONECT   22   23   24   25
CONECT   25   26   27   53
CONECT   28   29   29   54
CONECT   29   55
CONECT   31   32   32   37
CONECT   32   33   56
CONECT   33   34   34   57
CONECT   34   35   36
CONECT   36   37   37   58
CONECT   37   38
END

HMDB0242238
     RDKit          3D
(+)-(R)-2-(2,4-Difluorophenyl)-1-(3-((E)-4-(2,2,3,3-tetrafluoropropoxy)styryl...
 58 61  0  0  0  0  0  0  0  0999 V2000
   -5.6319    1.4788    0.9152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4387    0.9069    0.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2008    1.6847   -0.9185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3291    1.5556   -1.8045 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3918    2.3781   -1.8041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2497    1.9801   -2.7431 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6840    0.8981   -3.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5086    0.6299   -2.7461 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3971    1.2764    1.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0683    0.8709    1.1444 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1259    1.5307    0.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0128    0.8364    0.5344 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1565   -0.2606    1.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6503   -1.3556    1.7052 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8727   -1.6157    1.6207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9918   -0.9080    1.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1697   -1.6414    0.7505 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3000   -1.0330    0.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3839    0.3218    0.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5276    0.9370   -0.4147 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6823    0.1435   -0.6988 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8181    0.9720   -1.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1355    1.8969   -0.2272 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5474    1.5640   -2.4125 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0199    0.0713   -1.3646 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7806   -0.9544   -2.2597 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.3516   -0.5265   -0.1615 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2604    1.0476    0.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0939    0.4324    0.8301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4852   -0.1942    1.6278 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7048   -0.5132    0.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8907   -1.0806    0.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1683   -2.4201    0.5639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2634   -3.2699   -0.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4994   -4.6106   -0.1338 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0919   -2.7453   -0.5179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8131   -1.3802   -0.4273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6744   -0.8720   -0.9650 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6233    1.2207    1.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2389    1.4407   -1.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1124    2.7550   -0.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5657    3.2483   -1.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1897    0.3687   -4.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4480    2.4114    1.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8190    0.9484    2.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2494    2.4635   -0.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0668   -2.1989    2.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1596   -2.6282    2.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1105   -2.7092    0.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1956   -1.6244    0.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0184   -0.3220    0.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4371   -0.6979   -1.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9158    0.6171   -1.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2708    2.1284    0.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2824    1.0867    1.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6142   -0.4043    1.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1003   -2.7821    0.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3209   -3.3540   -1.0014 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
  5  6  2  0
  6  7  1  0
  7  8  2  0
  2  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 19 28  1  0
 28 29  2  0
 13 30  2  0
  2 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 34 36  1  0
 36 37  2  0
 37 38  1  0
  8  4  1  0
 30 10  1  0
 37 31  1  0
 29 16  1  0
  1 39  1  0
  3 40  1  0
  3 41  1  0
  5 42  1  0
  7 43  1  0
  9 44  1  0
  9 45  1  0
 11 46  1  0
 14 47  1  0
 15 48  1  0
 17 49  1  0
 18 50  1  0
 21 51  1  0
 21 52  1  0
 25 53  1  0
 28 54  1  0
 29 55  1  0
 32 56  1  0
 33 57  1  0
 36 58  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-(2,4-Difluorophenyl)-1-(3-(4-(2,2,3,3-tetrafluoropropoxy)styryl)-1,2,4-triazol-1-yl)-3-(1,2,4-triazol-1-yl)propan-2-ol	MeSH, HMDB

Chemical Formula

C₂₄H₂₀F₆N₆O₂

Average Molecular Weight

538.454

Monoisotopic Molecular Weight

538.155192886

IUPAC Name

2-(2,4-difluorophenyl)-1-(3-{2-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]ethenyl}-1H-1,2,4-triazol-1-yl)-3-(1H-1,2,4-triazol-1-yl)propan-2-ol

Traditional Name

2-(2,4-difluorophenyl)-1-(3-{2-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]ethenyl}-1,2,4-triazol-1-yl)-3-(1,2,4-triazol-1-yl)propan-2-ol

CAS Registry Number

Not Available

SMILES

OC(CN1C=NC=N1)(CN1C=NC(C=CC2=CC=C(OCC(F)(F)C(F)F)C=C2)=N1)C1=C(F)C=C(F)C=C1

InChI Identifier

InChI=1S/C24H20F6N6O2/c25-17-4-7-19(20(26)9-17)23(37,10-35-14-31-13-33-35)11-36-15-32-21(34-36)8-3-16-1-5-18(6-2-16)38-12-24(29,30)22(27)28/h1-9,13-15,22,37H,10-12H2

InChI Key

FZEJTXCSLUORDW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenol ethers

Sub Class

Not Available

Direct Parent

Phenol ethers

Alternative Parents

Substituents

Phenoxy compound
Styrene
Phenol ether
Alkyl aryl ether
Fluorobenzene
Halobenzene
Aryl fluoride
Aryl halide
Monocyclic benzene moiety
Heteroaromatic compound
Azole
1,2,4-triazole
Tertiary alcohol
Azacycle
Organoheterocyclic compound
Ether
Organooxygen compound
Aromatic alcohol
Alkyl fluoride
Organic nitrogen compound
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Alkyl halide
Organohalogen compound
Organofluoride
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

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	4.14	ALOGPS
logP	4.2	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	12.71	ChemAxon
pKa (Strongest Basic)	2.33	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	90.88 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	147.93 m³·mol⁻¹	ChemAxon
Polarizability	48.27 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	210.946	30932474
DeepCCS	[M-H]-	208.551	30932474
DeepCCS	[M-2H]-	241.435	30932474
DeepCCS	[M+Na]+	216.859	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(+)-(R)-2-(2,4-Difluorophenyl)-1-(3-((E)-4-(2,2,3,3-tetrafluoropropoxy)styryl)-1,2,4-triazol-1-yl)-3-(1,2,4-triazol-1-yl)propan-2-ol,1TMS,isomer #1	C[Si](C)(C)OC(CN1C=NC=N1)(CN1C=NC(C=CC2=CC=C(OCC(F)(F)C(F)F)C=C2)=N1)C1=CC=C(F)C=C1F	3668.4	Semi standard non polar	33892256
(+)-(R)-2-(2,4-Difluorophenyl)-1-(3-((E)-4-(2,2,3,3-tetrafluoropropoxy)styryl)-1,2,4-triazol-1-yl)-3-(1,2,4-triazol-1-yl)propan-2-ol,1TMS,isomer #1	C[Si](C)(C)OC(CN1C=NC=N1)(CN1C=NC(C=CC2=CC=C(OCC(F)(F)C(F)F)C=C2)=N1)C1=CC=C(F)C=C1F	3441.0	Standard non polar	33892256
(+)-(R)-2-(2,4-Difluorophenyl)-1-(3-((E)-4-(2,2,3,3-tetrafluoropropoxy)styryl)-1,2,4-triazol-1-yl)-3-(1,2,4-triazol-1-yl)propan-2-ol,1TMS,isomer #1	C[Si](C)(C)OC(CN1C=NC=N1)(CN1C=NC(C=CC2=CC=C(OCC(F)(F)C(F)F)C=C2)=N1)C1=CC=C(F)C=C1F	4224.3	Standard polar	33892256
(+)-(R)-2-(2,4-Difluorophenyl)-1-(3-((E)-4-(2,2,3,3-tetrafluoropropoxy)styryl)-1,2,4-triazol-1-yl)-3-(1,2,4-triazol-1-yl)propan-2-ol,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(CN1C=NC=N1)(CN1C=NC(C=CC2=CC=C(OCC(F)(F)C(F)F)C=C2)=N1)C1=CC=C(F)C=C1F	3888.2	Semi standard non polar	33892256
(+)-(R)-2-(2,4-Difluorophenyl)-1-(3-((E)-4-(2,2,3,3-tetrafluoropropoxy)styryl)-1,2,4-triazol-1-yl)-3-(1,2,4-triazol-1-yl)propan-2-ol,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(CN1C=NC=N1)(CN1C=NC(C=CC2=CC=C(OCC(F)(F)C(F)F)C=C2)=N1)C1=CC=C(F)C=C1F	3616.8	Standard non polar	33892256
(+)-(R)-2-(2,4-Difluorophenyl)-1-(3-((E)-4-(2,2,3,3-tetrafluoropropoxy)styryl)-1,2,4-triazol-1-yl)-3-(1,2,4-triazol-1-yl)propan-2-ol,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(CN1C=NC=N1)(CN1C=NC(C=CC2=CC=C(OCC(F)(F)C(F)F)C=C2)=N1)C1=CC=C(F)C=C1F	4232.0	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-(R)-2-(2,4-Difluorophenyl)-1-(3-((E)-4-(2,2,3,3-tetrafluoropropoxy)styryl)-1,2,4-triazol-1-yl)-3-(1,2,4-triazol-1-yl)propan-2-ol 10V, Positive-QTOF	splash10-000i-0000090000-b303e5df9aca8b9b6032	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-(R)-2-(2,4-Difluorophenyl)-1-(3-((E)-4-(2,2,3,3-tetrafluoropropoxy)styryl)-1,2,4-triazol-1-yl)-3-(1,2,4-triazol-1-yl)propan-2-ol 20V, Positive-QTOF	splash10-00di-9000000000-5ca8acd62d4dcf280144	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-(R)-2-(2,4-Difluorophenyl)-1-(3-((E)-4-(2,2,3,3-tetrafluoropropoxy)styryl)-1,2,4-triazol-1-yl)-3-(1,2,4-triazol-1-yl)propan-2-ol 40V, Positive-QTOF	splash10-00di-9000000000-a7244c1c26acb6d142c8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-(R)-2-(2,4-Difluorophenyl)-1-(3-((E)-4-(2,2,3,3-tetrafluoropropoxy)styryl)-1,2,4-triazol-1-yl)-3-(1,2,4-triazol-1-yl)propan-2-ol 10V, Negative-QTOF	splash10-00di-2000910000-123bdf04db8a3f2e3beb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-(R)-2-(2,4-Difluorophenyl)-1-(3-((E)-4-(2,2,3,3-tetrafluoropropoxy)styryl)-1,2,4-triazol-1-yl)-3-(1,2,4-triazol-1-yl)propan-2-ol 20V, Negative-QTOF	splash10-014i-9000000000-476bf31a2b83dceb67cf	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-(R)-2-(2,4-Difluorophenyl)-1-(3-((E)-4-(2,2,3,3-tetrafluoropropoxy)styryl)-1,2,4-triazol-1-yl)-3-(1,2,4-triazol-1-yl)propan-2-ol 40V, Negative-QTOF	splash10-014i-9000000000-01b2d5db0e12d58336cf	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

28680701

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53423084

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 (+)-(R)-2-(2,4-Difluorophenyl)-1-(3-((E)-4-(2,2,3,3-tetrafluoropropoxy)styryl)-1,2,4-triazol-1-yl)-3-(1,2,4-triazol-1-yl)propan-2-ol (HMDB0242238)

MOL for HMDB0242238 ((+)-(R)-2-(2,4-Difluorophenyl)-1-(3-((E)-4-(2,2,3,3-tetrafluoropropoxy)styryl)-1,2,4-triazol-1-yl)-3-(1,2,4-triazol-1-yl)propan-2-ol)

3D MOL for HMDB0242238 ((+)-(R)-2-(2,4-Difluorophenyl)-1-(3-((E)-4-(2,2,3,3-tetrafluoropropoxy)styryl)-1,2,4-triazol-1-yl)-3-(1,2,4-triazol-1-yl)propan-2-ol)

3D SDF for HMDB0242238 ((+)-(R)-2-(2,4-Difluorophenyl)-1-(3-((E)-4-(2,2,3,3-tetrafluoropropoxy)styryl)-1,2,4-triazol-1-yl)-3-(1,2,4-triazol-1-yl)propan-2-ol)

3D-SDF for HMDB0242238 ((+)-(R)-2-(2,4-Difluorophenyl)-1-(3-((E)-4-(2,2,3,3-tetrafluoropropoxy)styryl)-1,2,4-triazol-1-yl)-3-(1,2,4-triazol-1-yl)propan-2-ol)

PDB for HMDB0242238 ((+)-(R)-2-(2,4-Difluorophenyl)-1-(3-((E)-4-(2,2,3,3-tetrafluoropropoxy)styryl)-1,2,4-triazol-1-yl)-3-(1,2,4-triazol-1-yl)propan-2-ol)

3D PDB for HMDB0242238 ((+)-(R)-2-(2,4-Difluorophenyl)-1-(3-((E)-4-(2,2,3,3-tetrafluoropropoxy)styryl)-1,2,4-triazol-1-yl)-3-(1,2,4-triazol-1-yl)propan-2-ol)

SMILES for HMDB0242238 ((+)-(R)-2-(2,4-Difluorophenyl)-1-(3-((E)-4-(2,2,3,3-tetrafluoropropoxy)styryl)-1,2,4-triazol-1-yl)-3-(1,2,4-triazol-1-yl)propan-2-ol)

INCHI for HMDB0242238 ((+)-(R)-2-(2,4-Difluorophenyl)-1-(3-((E)-4-(2,2,3,3-tetrafluoropropoxy)styryl)-1,2,4-triazol-1-yl)-3-(1,2,4-triazol-1-yl)propan-2-ol)

Structure for HMDB0242238 ((+)-(R)-2-(2,4-Difluorophenyl)-1-(3-((E)-4-(2,2,3,3-tetrafluoropropoxy)styryl)-1,2,4-triazol-1-yl)-3-(1,2,4-triazol-1-yl)propan-2-ol)

3D Structure for HMDB0242238 ((+)-(R)-2-(2,4-Difluorophenyl)-1-(3-((E)-4-(2,2,3,3-tetrafluoropropoxy)styryl)-1,2,4-triazol-1-yl)-3-(1,2,4-triazol-1-yl)propan-2-ol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra