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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-12 00:07:52 UTC

Update Date

2021-09-26 23:18:19 UTC

HMDB ID

HMDB0260271

Secondary Accession Numbers

None

Metabolite Identification

Common Name

4-((4-(2-(6-((2R)-2-(2,4-Difluorophenyl)-1,1-difluoro-2-hydroxy-3-(1H-tetrazol-1-yl)propyl)-3-pyridinyl)ethynyl)phenoxy)methyl)benzonitrile

Description

4-{[4-(2-{6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(1H-1,2,3,4-tetrazol-1-yl)propyl]pyridin-3-yl}ethynyl)phenoxy]methyl}benzonitrile 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 4-{[4-(2-{6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(1H-1,2,3,4-tetrazol-1-yl)propyl]pyridin-3-yl}ethynyl)phenoxy]methyl}benzonitrile. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-((4-(2-(6-((2r)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(1h-tetrazol-1-yl)propyl)-3-pyridinyl)ethynyl)phenoxy)methyl)benzonitrile is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-((4-(2-(6-((2R)-2-(2,4-Difluorophenyl)-1,1-difluoro-2-hydroxy-3-(1H-tetrazol-1-yl)propyl)-3-pyridinyl)ethynyl)phenoxy)methyl)benzonitrile 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


  Mrv1652309122102082D          

 43 47  0  0  0  0            999 V2000
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  3 42  1  0  0  0  0
 42 43  3  0  0  0  0
M  END

HMDB0260271
     RDKit          3D
4-((4-(2-(6-((2R)-2-(2,4-Difluorophenyl)-1,1-difluoro-2-hydroxy-3-(1H-tetrazo...
 63 67  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309122102082D          

 43 47  0  0  0  0            999 V2000
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    2.8259    0.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2384    2.2374    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7634    0.8085    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8739   -0.2079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4614   -0.9224    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8904   -1.7474    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7741  -11.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1866  -12.0520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  3  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 26 30  1  0  0  0  0
 24 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 31 36  1  0  0  0  0
 34 37  1  0  0  0  0
 32 38  1  0  0  0  0
 24 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
  3 42  1  0  0  0  0
 42 43  3  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0260271

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(CN1C=NN=N1)(C1=C(F)C=C(F)C=C1)C(F)(F)C1=NC=C(C=C1)C#CC1=CC=C(OCC2=CC=C(C=C2)C#N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C31H20F4N6O2/c32-25-10-13-27(28(33)15-25)30(42,19-41-20-38-39-40-41)31(34,35)29-14-9-23(17-37-29)4-1-21-7-11-26(12-8-21)43-18-24-5-2-22(16-36)3-6-24/h2-3,5-15,17,20,42H,18-19H2

> <INCHI_KEY>
UDGASIIGNCBLSI-UHFFFAOYSA-N

> <FORMULA>
C31H20F4N6O2

> <MOLECULAR_WEIGHT>
584.535

> <EXACT_MASS>
584.15838656

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
56.90709079638289

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{[4-(2-{6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(1H-1,2,3,4-tetrazol-1-yl)propyl]pyridin-3-yl}ethynyl)phenoxy]methyl}benzonitrile

> <ALOGPS_LOGP>
4.34

> <JCHEM_LOGP>
5.793283594

> <ALOGPS_LOGS>
-4.69

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.669510804359405

> <JCHEM_PKA_STRONGEST_BASIC>
0.3277871583194705

> <JCHEM_POLAR_SURFACE_AREA>
109.74000000000001

> <JCHEM_REFRACTIVITY>
155.81779999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.20e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[4-(2-{6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(1,2,3,4-tetrazol-1-yl)propyl]pyridin-3-yl}ethynyl)phenoxymethyl]benzonitrile

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0260271
     RDKit          3D
4-((4-(2-(6-((2R)-2-(2,4-Difluorophenyl)-1,1-difluoro-2-hydroxy-3-(1H-tetrazo...
 63 67  0  0  0  0  0  0  0  0999 V2000
   -9.0643   -1.1242    4.3248 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9401   -0.7689    3.2187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8132   -0.3266    1.8740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6227    1.0184    1.6110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5030    1.4546    0.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5681    0.5558   -0.7433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4736    1.0179   -2.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5095    0.3758   -2.8708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1621    0.3178   -2.6880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5096    0.9370   -1.6602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1511    0.8451   -1.5188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3557    0.1167   -2.4138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9274    0.0607   -2.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7717    0.0505   -1.8783 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5881    0.0759   -1.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1530   -0.9690   -0.7256 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3759   -0.8128   -0.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0447    0.3866   -0.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2227    0.7268    0.7256 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7385    0.9833    2.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7959    1.8400    0.1299 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3410   -0.3103    0.7841 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7820   -1.5085    1.2990 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9490   -0.4057   -0.5496 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0335   -1.2851   -0.7894 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3711   -0.9880   -0.6914 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0520   -2.0930   -1.0237 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2062   -3.0359   -1.3156 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9993   -2.5390   -1.1727 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2530    0.0960    1.8740 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2555    1.3407    2.4756 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523    1.6993    3.4603 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0894    0.7910    3.8666 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9750    1.1116    4.8258 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1569   -0.4776    3.3136 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2136   -0.7867    2.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3030   -2.0875    1.8760 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4139    1.3957   -0.7700 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2517    1.2614   -1.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0008   -0.5018   -3.4394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3724   -0.4103   -3.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7560   -0.7695   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8779   -1.2054    0.8331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5776    1.6792    2.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3572    2.4950    0.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3253    2.1512   -2.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4941    0.8280   -2.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0780    1.5236   -0.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6376    1.3346   -0.6987 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6546   -1.9250   -0.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7564   -1.6651    0.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3417   -1.2339    2.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1355   -0.6948   -1.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2321    0.6257   -0.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8410   -0.0747   -0.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5552    2.1028    2.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0757    2.6935    3.8774 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9001   -1.1753    3.6400 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8029    2.1011   -1.9435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4151   -1.0710   -4.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8812   -0.8894   -4.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8262   -1.5094   -1.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0408   -2.2759    1.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  3  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 22 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33 35  1  0
 35 36  2  0
 36 37  1  0
 18 38  1  0
 38 39  2  0
 12 40  1  0
 40 41  2  0
  6 42  1  0
 42 43  2  0
 43  3  1  0
 41  9  1  0
 39 15  1  0
 29 25  1  0
 36 30  1  0
  4 44  1  0
  5 45  1  0
  7 46  1  0
  7 47  1  0
 10 48  1  0
 11 49  1  0
 16 50  1  0
 17 51  1  0
 23 52  1  0
 24 53  1  0
 24 54  1  0
 26 55  1  0
 31 56  1  0
 32 57  1  0
 35 58  1  0
 39 59  1  0
 40 60  1  0
 41 61  1  0
 42 62  1  0
 43 63  1  0
M  END

HEADER    PROTEIN                                 12-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-21         0                                  
HETATM    1  C   UNK     0      -3.965 -18.496   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.735 -19.830   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.275 -19.830   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.045 -18.496   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.275 -17.162   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.735 -17.162   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.965 -15.829   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -4.735 -14.495   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -3.965 -13.161   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.735 -11.828   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.965 -10.494   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.425 -10.494   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.655 -11.828   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.425 -13.161   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.655  -9.160   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.885  -7.827   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.115  -6.493   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.885  -5.159   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      -0.115  -3.826   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       1.425  -3.826   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.195  -5.159   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.425  -6.493   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.195  -2.492   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.965  -1.158   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.299  -1.928   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0       4.299  -3.468   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0       3.053  -4.373   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0       3.529  -5.838   0.000  0.00  0.00           N+0
HETATM   29  N   UNK     0       5.069  -5.838   0.000  0.00  0.00           N+0
HETATM   30  N   UNK     0       5.545  -4.373   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0       3.735   0.176   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.965   1.509   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.735   2.843   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.275   2.843   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.045   1.509   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.275   0.176   0.000  0.00  0.00           C+0
HETATM   37  F   UNK     0       6.045   4.177   0.000  0.00  0.00           F+0
HETATM   38  F   UNK     0       1.425   1.509   0.000  0.00  0.00           F+0
HETATM   39  O   UNK     0       1.631  -0.388   0.000  0.00  0.00           O+0
HETATM   40  F   UNK     0       0.861  -1.722   0.000  0.00  0.00           F+0
HETATM   41  F   UNK     0       3.529  -3.262   0.000  0.00  0.00           F+0
HETATM   42  C   UNK     0      -7.045 -21.163   0.000  0.00  0.00           C+0
HETATM   43  N   UNK     0      -7.815 -22.497   0.000  0.00  0.00           N+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   42                                                  
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   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13    9                                                       
CONECT   15   12   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21   17                                                       
CONECT   23   20   24   40   41                                             
CONECT   24   23   25   31   39                                             
CONECT   25   24   26                                                       
CONECT   26   25   27   30                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   26                                                       
CONECT   31   24   32   36                                                  
CONECT   32   31   33   38                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   37                                                  
CONECT   35   34   36                                                       
CONECT   36   35   31                                                       
CONECT   37   34                                                            
CONECT   38   32                                                            
CONECT   39   24                                                            
CONECT   40   23                                                            
CONECT   41   23                                                            
CONECT   42    3   43                                                       
CONECT   43   42                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   94    0
END

COMPND    HMDB0260271
HETATM    1  N1  UNL     1      -9.064  -1.124   4.325  1.00  0.00           N  
HETATM    2  C1  UNL     1      -8.940  -0.769   3.219  1.00  0.00           C  
HETATM    3  C2  UNL     1      -8.813  -0.327   1.874  1.00  0.00           C  
HETATM    4  C3  UNL     1      -8.623   1.018   1.611  1.00  0.00           C  
HETATM    5  C4  UNL     1      -8.503   1.455   0.326  1.00  0.00           C  
HETATM    6  C5  UNL     1      -8.568   0.556  -0.743  1.00  0.00           C  
HETATM    7  C6  UNL     1      -8.474   1.018  -2.135  1.00  0.00           C  
HETATM    8  O1  UNL     1      -7.510   0.376  -2.871  1.00  0.00           O  
HETATM    9  C7  UNL     1      -6.162   0.318  -2.688  1.00  0.00           C  
HETATM   10  C8  UNL     1      -5.510   0.937  -1.660  1.00  0.00           C  
HETATM   11  C9  UNL     1      -4.151   0.845  -1.519  1.00  0.00           C  
HETATM   12  C10 UNL     1      -3.356   0.117  -2.414  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.927   0.061  -2.170  1.00  0.00           C  
HETATM   14  C12 UNL     1      -0.772   0.051  -1.878  1.00  0.00           C  
HETATM   15  C13 UNL     1       0.588   0.076  -1.378  1.00  0.00           C  
HETATM   16  C14 UNL     1       1.153  -0.969  -0.726  1.00  0.00           C  
HETATM   17  C15 UNL     1       2.376  -0.813  -0.075  1.00  0.00           C  
HETATM   18  C16 UNL     1       3.045   0.387  -0.073  1.00  0.00           C  
HETATM   19  C17 UNL     1       4.223   0.727   0.726  1.00  0.00           C  
HETATM   20  F1  UNL     1       3.738   0.983   2.000  1.00  0.00           F  
HETATM   21  F2  UNL     1       4.796   1.840   0.130  1.00  0.00           F  
HETATM   22  C18 UNL     1       5.341  -0.310   0.784  1.00  0.00           C  
HETATM   23  O2  UNL     1       4.782  -1.509   1.299  1.00  0.00           O  
HETATM   24  C19 UNL     1       5.949  -0.406  -0.550  1.00  0.00           C  
HETATM   25  N2  UNL     1       7.034  -1.285  -0.789  1.00  0.00           N  
HETATM   26  C20 UNL     1       8.371  -0.988  -0.691  1.00  0.00           C  
HETATM   27  N3  UNL     1       9.052  -2.093  -1.024  1.00  0.00           N  
HETATM   28  N4  UNL     1       8.206  -3.036  -1.316  1.00  0.00           N  
HETATM   29  N5  UNL     1       6.999  -2.539  -1.173  1.00  0.00           N  
HETATM   30  C21 UNL     1       6.253   0.096   1.874  1.00  0.00           C  
HETATM   31  C22 UNL     1       6.255   1.341   2.476  1.00  0.00           C  
HETATM   32  C23 UNL     1       7.152   1.699   3.460  1.00  0.00           C  
HETATM   33  C24 UNL     1       8.089   0.791   3.867  1.00  0.00           C  
HETATM   34  F3  UNL     1       8.975   1.112   4.826  1.00  0.00           F  
HETATM   35  C25 UNL     1       8.157  -0.478   3.314  1.00  0.00           C  
HETATM   36  C26 UNL     1       7.214  -0.787   2.315  1.00  0.00           C  
HETATM   37  F4  UNL     1       7.303  -2.088   1.876  1.00  0.00           F  
HETATM   38  N6  UNL     1       2.414   1.396  -0.770  1.00  0.00           N  
HETATM   39  C27 UNL     1       1.252   1.261  -1.390  1.00  0.00           C  
HETATM   40  C28 UNL     1      -4.001  -0.502  -3.439  1.00  0.00           C  
HETATM   41  C29 UNL     1      -5.372  -0.410  -3.587  1.00  0.00           C  
HETATM   42  C30 UNL     1      -8.756  -0.770  -0.478  1.00  0.00           C  
HETATM   43  C31 UNL     1      -8.878  -1.205   0.833  1.00  0.00           C  
HETATM   44  H1  UNL     1      -8.578   1.679   2.449  1.00  0.00           H  
HETATM   45  H2  UNL     1      -8.357   2.495   0.124  1.00  0.00           H  
HETATM   46  H3  UNL     1      -8.325   2.151  -2.153  1.00  0.00           H  
HETATM   47  H4  UNL     1      -9.494   0.828  -2.598  1.00  0.00           H  
HETATM   48  H5  UNL     1      -6.078   1.524  -0.930  1.00  0.00           H  
HETATM   49  H6  UNL     1      -3.638   1.335  -0.699  1.00  0.00           H  
HETATM   50  H7  UNL     1       0.655  -1.925  -0.709  1.00  0.00           H  
HETATM   51  H8  UNL     1       2.756  -1.665   0.422  1.00  0.00           H  
HETATM   52  H9  UNL     1       4.342  -1.234   2.164  1.00  0.00           H  
HETATM   53  H10 UNL     1       5.136  -0.695  -1.314  1.00  0.00           H  
HETATM   54  H11 UNL     1       6.232   0.626  -0.956  1.00  0.00           H  
HETATM   55  H12 UNL     1       8.841  -0.075  -0.399  1.00  0.00           H  
HETATM   56  H13 UNL     1       5.555   2.103   2.194  1.00  0.00           H  
HETATM   57  H14 UNL     1       7.076   2.694   3.877  1.00  0.00           H  
HETATM   58  H15 UNL     1       8.900  -1.175   3.640  1.00  0.00           H  
HETATM   59  H16 UNL     1       0.803   2.101  -1.943  1.00  0.00           H  
HETATM   60  H17 UNL     1      -3.415  -1.071  -4.169  1.00  0.00           H  
HETATM   61  H18 UNL     1      -5.881  -0.889  -4.397  1.00  0.00           H  
HETATM   62  H19 UNL     1      -8.826  -1.509  -1.247  1.00  0.00           H  
HETATM   63  H20 UNL     1      -9.041  -2.276   1.050  1.00  0.00           H  
CONECT    1    2    2    2
CONECT    2    3
CONECT    3    4    4   43
CONECT    4    5   44
CONECT    5    6    6   45
CONECT    6    7   42
CONECT    7    8   46   47
CONECT    8    9
CONECT    9   10   10   41
CONECT   10   11   48
CONECT   11   12   12   49
CONECT   12   13   40
CONECT   13   14   14   14
CONECT   14   15
CONECT   15   16   16   39
CONECT   16   17   50
CONECT   17   18   18   51
CONECT   18   19   38
CONECT   19   20   21   22
CONECT   22   23   24   30
CONECT   23   52
CONECT   24   25   53   54
CONECT   25   26   29
CONECT   26   27   27   55
CONECT   27   28
CONECT   28   29   29
CONECT   30   31   31   36
CONECT   31   32   56
CONECT   32   33   33   57
CONECT   33   34   35
CONECT   35   36   36   58
CONECT   36   37
CONECT   38   39   39
CONECT   39   59
CONECT   40   41   41   60
CONECT   41   61
CONECT   42   43   43   62
CONECT   43   63
END

HMDB0260271
     RDKit          3D
4-((4-(2-(6-((2R)-2-(2,4-Difluorophenyl)-1,1-difluoro-2-hydroxy-3-(1H-tetrazo...
 63 67  0  0  0  0  0  0  0  0999 V2000
   -9.0643   -1.1242    4.3248 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9401   -0.7689    3.2187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8132   -0.3266    1.8740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6227    1.0184    1.6110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5030    1.4546    0.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5681    0.5558   -0.7433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4736    1.0179   -2.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5095    0.3758   -2.8708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1621    0.3178   -2.6880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5096    0.9370   -1.6602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1511    0.8451   -1.5188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3557    0.1167   -2.4138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9274    0.0607   -2.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7717    0.0505   -1.8783 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5881    0.0759   -1.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1530   -0.9690   -0.7256 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3759   -0.8128   -0.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0447    0.3866   -0.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2227    0.7268    0.7256 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7385    0.9833    2.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7959    1.8400    0.1299 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3410   -0.3103    0.7841 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7820   -1.5085    1.2990 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9490   -0.4057   -0.5496 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0335   -1.2851   -0.7894 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3711   -0.9880   -0.6914 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0520   -2.0930   -1.0237 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2062   -3.0359   -1.3156 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9993   -2.5390   -1.1727 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2530    0.0960    1.8740 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2555    1.3407    2.4756 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523    1.6993    3.4603 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0894    0.7910    3.8666 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9750    1.1116    4.8258 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1569   -0.4776    3.3136 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2136   -0.7867    2.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3030   -2.0875    1.8760 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4139    1.3957   -0.7700 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2517    1.2614   -1.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0008   -0.5018   -3.4394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3724   -0.4103   -3.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7560   -0.7695   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8779   -1.2054    0.8331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5776    1.6792    2.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3572    2.4950    0.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3253    2.1512   -2.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4941    0.8280   -2.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0780    1.5236   -0.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6376    1.3346   -0.6987 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6546   -1.9250   -0.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7564   -1.6651    0.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3417   -1.2339    2.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1355   -0.6948   -1.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2321    0.6257   -0.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8410   -0.0747   -0.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5552    2.1028    2.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0757    2.6935    3.8774 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9001   -1.1753    3.6400 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8029    2.1011   -1.9435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4151   -1.0710   -4.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8812   -0.8894   -4.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8262   -1.5094   -1.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0408   -2.2759    1.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  3  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 22 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33 35  1  0
 35 36  2  0
 36 37  1  0
 18 38  1  0
 38 39  2  0
 12 40  1  0
 40 41  2  0
  6 42  1  0
 42 43  2  0
 43  3  1  0
 41  9  1  0
 39 15  1  0
 29 25  1  0
 36 30  1  0
  4 44  1  0
  5 45  1  0
  7 46  1  0
  7 47  1  0
 10 48  1  0
 11 49  1  0
 16 50  1  0
 17 51  1  0
 23 52  1  0
 24 53  1  0
 24 54  1  0
 26 55  1  0
 31 56  1  0
 32 57  1  0
 35 58  1  0
 39 59  1  0
 40 60  1  0
 41 61  1  0
 42 62  1  0
 43 63  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₁H₂₀F₄N₆O₂

Average Molecular Weight

584.535

Monoisotopic Molecular Weight

584.15838656

IUPAC Name

4-{[4-(2-{6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(1H-1,2,3,4-tetrazol-1-yl)propyl]pyridin-3-yl}ethynyl)phenoxy]methyl}benzonitrile

Traditional Name

4-[4-(2-{6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(1,2,3,4-tetrazol-1-yl)propyl]pyridin-3-yl}ethynyl)phenoxymethyl]benzonitrile

CAS Registry Number

Not Available

SMILES

OC(CN1C=NN=N1)(C1=C(F)C=C(F)C=C1)C(F)(F)C1=NC=C(C=C1)C#CC1=CC=C(OCC2=CC=C(C=C2)C#N)C=C1

InChI Identifier

InChI=1S/C31H20F4N6O2/c32-25-10-13-27(28(33)15-25)30(42,19-41-20-38-39-40-41)31(34,35)29-14-9-23(17-37-29)4-1-21-7-11-26(12-8-21)43-18-24-5-2-22(16-36)3-6-24/h2-3,5-15,17,20,42H,18-19H2

InChI Key

UDGASIIGNCBLSI-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
Benzonitrile
Phenol ether
Alkyl aryl ether
Halobenzene
Fluorobenzene
Aryl fluoride
Aryl halide
Monocyclic benzene moiety
Pyridine
Azole
Heteroaromatic compound
Tetrazole
Tertiary alcohol
Halohydrin
Fluorohydrin
Ether
Azacycle
Organoheterocyclic compound
Carbonitrile
Nitrile
Alcohol
Organohalogen compound
Organofluoride
Organonitrogen compound
Organooxygen compound
Aromatic alcohol
Hydrocarbon derivative
Cyanide
Organic oxygen compound
Alkyl halide
Alkyl fluoride
Organic nitrogen 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	4.34	ALOGPS
logP	5.79	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	10.67	ChemAxon
pKa (Strongest Basic)	0.33	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	109.74 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	155.82 m³·mol⁻¹	ChemAxon
Polarizability	56.91 Å³	ChemAxon
Number of Rings	5	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
AllCCS	[M+H]+	239.137	32859911
AllCCS	[M+H-H2O]+	237.557	32859911
AllCCS	[M+Na]+	240.977	32859911
AllCCS	[M+NH4]+	240.57	32859911
AllCCS	[M-H]-	213.159	32859911
AllCCS	[M+Na-2H]-	214.258	32859911
AllCCS	[M+HCOO]-	215.632	32859911
DeepCCS	[M+H]+	220.763	30932474
DeepCCS	[M-H]-	218.813	30932474
DeepCCS	[M-2H]-	252.053	30932474
DeepCCS	[M+Na]+	226.504	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-((4-(2-(6-((2R)-2-(2,4-Difluorophenyl)-1,1-difluoro-2-hydroxy-3-(1H-tetrazol-1-yl)propyl)-3-pyridinyl)ethynyl)phenoxy)methyl)benzonitrile	OC(CN1C=NN=N1)(C1=C(F)C=C(F)C=C1)C(F)(F)C1=NC=C(C=C1)C#CC1=CC=C(OCC2=CC=C(C=C2)C#N)C=C1	4807.1	Standard polar	33892256
4-((4-(2-(6-((2R)-2-(2,4-Difluorophenyl)-1,1-difluoro-2-hydroxy-3-(1H-tetrazol-1-yl)propyl)-3-pyridinyl)ethynyl)phenoxy)methyl)benzonitrile	OC(CN1C=NN=N1)(C1=C(F)C=C(F)C=C1)C(F)(F)C1=NC=C(C=C1)C#CC1=CC=C(OCC2=CC=C(C=C2)C#N)C=C1	4225.6	Standard non polar	33892256
4-((4-(2-(6-((2R)-2-(2,4-Difluorophenyl)-1,1-difluoro-2-hydroxy-3-(1H-tetrazol-1-yl)propyl)-3-pyridinyl)ethynyl)phenoxy)methyl)benzonitrile	OC(CN1C=NN=N1)(C1=C(F)C=C(F)C=C1)C(F)(F)C1=NC=C(C=C1)C#CC1=CC=C(OCC2=CC=C(C=C2)C#N)C=C1	4760.7	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 - 4-((4-(2-(6-((2R)-2-(2,4-Difluorophenyl)-1,1-difluoro-2-hydroxy-3-(1H-tetrazol-1-yl)propyl)-3-pyridinyl)ethynyl)phenoxy)methyl)benzonitrile GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-((4-(2-(6-((2R)-2-(2,4-Difluorophenyl)-1,1-difluoro-2-hydroxy-3-(1H-tetrazol-1-yl)propyl)-3-pyridinyl)ethynyl)phenoxy)methyl)benzonitrile GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	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

68006978

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71621803

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 4-((4-(2-(6-((2R)-2-(2,4-Difluorophenyl)-1,1-difluoro-2-hydroxy-3-(1H-tetrazol-1-yl)propyl)-3-pyridinyl)ethynyl)phenoxy)methyl)benzonitrile (HMDB0260271)

MOL for HMDB0260271 (4-((4-(2-(6-((2R)-2-(2,4-Difluorophenyl)-1,1-difluoro-2-hydroxy-3-(1H-tetrazol-1-yl)propyl)-3-pyridinyl)ethynyl)phenoxy)methyl)benzonitrile)

3D MOL for HMDB0260271 (4-((4-(2-(6-((2R)-2-(2,4-Difluorophenyl)-1,1-difluoro-2-hydroxy-3-(1H-tetrazol-1-yl)propyl)-3-pyridinyl)ethynyl)phenoxy)methyl)benzonitrile)

3D SDF for HMDB0260271 (4-((4-(2-(6-((2R)-2-(2,4-Difluorophenyl)-1,1-difluoro-2-hydroxy-3-(1H-tetrazol-1-yl)propyl)-3-pyridinyl)ethynyl)phenoxy)methyl)benzonitrile)

3D-SDF for HMDB0260271 (4-((4-(2-(6-((2R)-2-(2,4-Difluorophenyl)-1,1-difluoro-2-hydroxy-3-(1H-tetrazol-1-yl)propyl)-3-pyridinyl)ethynyl)phenoxy)methyl)benzonitrile)

PDB for HMDB0260271 (4-((4-(2-(6-((2R)-2-(2,4-Difluorophenyl)-1,1-difluoro-2-hydroxy-3-(1H-tetrazol-1-yl)propyl)-3-pyridinyl)ethynyl)phenoxy)methyl)benzonitrile)

3D PDB for HMDB0260271 (4-((4-(2-(6-((2R)-2-(2,4-Difluorophenyl)-1,1-difluoro-2-hydroxy-3-(1H-tetrazol-1-yl)propyl)-3-pyridinyl)ethynyl)phenoxy)methyl)benzonitrile)

SMILES for HMDB0260271 (4-((4-(2-(6-((2R)-2-(2,4-Difluorophenyl)-1,1-difluoro-2-hydroxy-3-(1H-tetrazol-1-yl)propyl)-3-pyridinyl)ethynyl)phenoxy)methyl)benzonitrile)

INCHI for HMDB0260271 (4-((4-(2-(6-((2R)-2-(2,4-Difluorophenyl)-1,1-difluoro-2-hydroxy-3-(1H-tetrazol-1-yl)propyl)-3-pyridinyl)ethynyl)phenoxy)methyl)benzonitrile)

Structure for HMDB0260271 (4-((4-(2-(6-((2R)-2-(2,4-Difluorophenyl)-1,1-difluoro-2-hydroxy-3-(1H-tetrazol-1-yl)propyl)-3-pyridinyl)ethynyl)phenoxy)methyl)benzonitrile)

3D Structure for HMDB0260271 (4-((4-(2-(6-((2R)-2-(2,4-Difluorophenyl)-1,1-difluoro-2-hydroxy-3-(1H-tetrazol-1-yl)propyl)-3-pyridinyl)ethynyl)phenoxy)methyl)benzonitrile)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra