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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 11:13:38 UTC

Update Date

2021-09-26 23:06:02 UTC

HMDB ID

HMDB0253056

Secondary Accession Numbers

None

Metabolite Identification

Common Name

7-(2-Chloro-6-fluorophenyl)-5-(4-chlorophenyl)-1,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine

Description

7-(2-Chloro-6-fluorophenyl)-5-(4-chlorophenyl)-1,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine belongs to the class of organic compounds known as fluorobenzenes. Fluorobenzenes are compounds containing one or more fluorine atoms attached to a benzene ring. Based on a literature review a significant number of articles have been published on 7-(2-Chloro-6-fluorophenyl)-5-(4-chlorophenyl)-1,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 7-(2-chloro-6-fluorophenyl)-5-(4-chlorophenyl)-1,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 7-(2-Chloro-6-fluorophenyl)-5-(4-chlorophenyl)-1,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine 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

HMDB0253056
     RDKit          3D
7-(2-Chloro-6-fluorophenyl)-5-(4-chlorophenyl)-1,5,6,7-tetrahydrotetrazolo[1,...
 36 39  0  0  0  0  0  0  0  0999 V2000
    1.3638    1.2353   -1.6244 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4745    0.8713   -1.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6705    1.3423   -1.5307 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8488    1.0037   -0.9459 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8389    0.1895    0.1631 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6317   -0.2636    0.6545 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7370   -1.3005    2.0837 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4149    0.0603    0.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1793   -0.4474    0.6459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0736    0.2711    0.4251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0787   -0.2817   -0.5294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3988    0.3626   -0.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9407    1.3732   -0.9386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1537    1.9618   -0.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8604    1.5435    0.4924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4001    2.2691    0.9294 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.3051    0.5248    1.2485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0998   -0.0596    0.9262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2643   -1.6905   -0.3909 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1263   -2.4463   -0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0284   -3.7946   -0.0707 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2454   -4.0667    0.3705 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8115   -2.9253    0.6804 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000   -1.8922    0.4566 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6979    1.9929   -2.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7911    1.3898   -1.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7964   -0.0584    0.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3784   -0.3901    1.7789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6426    0.2862    1.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0274    1.3570    0.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9466   -0.0784   -1.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3804    1.7025   -1.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5423    2.7592   -1.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8529    0.1815    2.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6935   -0.8607    1.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1761   -2.1215   -0.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 11 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
  8  2  1  0
 24  9  1  0
 18 12  1  0
 24 20  1  0
  3 25  1  0
  4 26  1  0
  5 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  0
 13 32  1  0
 14 33  1  0
 17 34  1  0
 18 35  1  0
 19 36  1  0
M  END


  Mrv1652309112113132D          

 24 27  0  0  0  0            999 V2000
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    3.1729    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    3.1729    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102   -0.5396    0.0000 Cl  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
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
  9 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
 15 16  1  0  0  0  0
 11 17  1  0  0  0  0
  2 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 21 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253056

> <DATABASE_NAME>
hmdb

> <SMILES>
FC1=C(C2CC(NC3=NN=NN23)C2=CC=C(Cl)C=C2)C(Cl)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H12Cl2FN5/c17-10-6-4-9(5-7-10)13-8-14(24-16(20-13)21-22-23-24)15-11(18)2-1-3-12(15)19/h1-7,13-14H,8H2,(H,20,21,23)

> <INCHI_KEY>
BRBZPYDLUUWBCD-UHFFFAOYSA-N

> <FORMULA>
C16H12Cl2FN5

> <MOLECULAR_WEIGHT>
364.21

> <EXACT_MASS>
363.045379

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
34.0270258865401

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-(2-chloro-6-fluorophenyl)-5-(4-chlorophenyl)-4H,5H,6H,7H-[1,2,3,4]tetrazolo[1,5-a]pyrimidine

> <ALOGPS_LOGP>
3.75

> <JCHEM_LOGP>
4.317446297

> <ALOGPS_LOGS>
-4.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.521923296989304

> <JCHEM_PKA_STRONGEST_BASIC>
-0.27898731619761497

> <JCHEM_POLAR_SURFACE_AREA>
55.63

> <JCHEM_REFRACTIVITY>
104.4897

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.38e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-(2-chloro-6-fluorophenyl)-5-(4-chlorophenyl)-4H,5H,6H,7H-[1,2,3,4]tetrazolo[1,5-a]pyrimidine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0253056
     RDKit          3D
7-(2-Chloro-6-fluorophenyl)-5-(4-chlorophenyl)-1,5,6,7-tetrahydrotetrazolo[1,...
 36 39  0  0  0  0  0  0  0  0999 V2000
    1.3638    1.2353   -1.6244 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4745    0.8713   -1.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6705    1.3423   -1.5307 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8488    1.0037   -0.9459 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8389    0.1895    0.1631 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6317   -0.2636    0.6545 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7370   -1.3005    2.0837 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4149    0.0603    0.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1793   -0.4474    0.6459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0736    0.2711    0.4251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0787   -0.2817   -0.5294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3988    0.3626   -0.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9407    1.3732   -0.9386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1537    1.9618   -0.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8604    1.5435    0.4924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4001    2.2691    0.9294 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.3051    0.5248    1.2485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0998   -0.0596    0.9262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2643   -1.6905   -0.3909 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1263   -2.4463   -0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0284   -3.7946   -0.0707 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2454   -4.0667    0.3705 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8115   -2.9253    0.6804 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000   -1.8922    0.4566 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6979    1.9929   -2.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7911    1.3898   -1.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7964   -0.0584    0.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3784   -0.3901    1.7789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6426    0.2862    1.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0274    1.3570    0.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9466   -0.0784   -1.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3804    1.7025   -1.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5423    2.7592   -1.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8529    0.1815    2.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6935   -0.8607    1.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1761   -2.1215   -0.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 11 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
  8  2  1  0
 24  9  1  0
 18 12  1  0
 24 20  1  0
  3 25  1  0
  4 26  1  0
  5 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  0
 13 32  1  0
 14 33  1  0
 17 34  1  0
 18 35  1  0
 19 36  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       6.258   3.613   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       4.924   1.303   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       2.126   1.597   0.000  0.00  0.00           N+0
HETATM    6  N   UNK     0       1.220   2.843   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0       2.126   4.089   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0       3.590   3.613   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.924   5.923   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.590   6.693   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.590   8.233   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.924   9.003   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.258   8.233   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.258   6.693   0.000  0.00  0.00           C+0
HETATM   16 Cl   UNK     0       7.591   5.923   0.000  0.00  0.00          Cl+0
HETATM   17  F   UNK     0       2.257   5.923   0.000  0.00  0.00           F+0
HETATM   18  C   UNK     0       7.591   1.303   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.925   2.073   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.259   1.303   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.259  -0.237   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.925  -1.007   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.591  -0.237   0.000  0.00  0.00           C+0
HETATM   24 Cl   UNK     0      11.592  -1.007   0.000  0.00  0.00          Cl+0
CONECT    1    2    9                                                       
CONECT    2    1    3   18                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    4    9                                                  
CONECT    9    8    1   10                                                  
CONECT   10    9   11   15                                                  
CONECT   11   10   12   17                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   10   16                                                  
CONECT   16   15                                                            
CONECT   17   11                                                            
CONECT   18    2   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22   18                                                       
CONECT   24   21                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   54    0
END

COMPND    HMDB0253056
HETATM    1  F1  UNL     1       1.364   1.235  -1.624  1.00  0.00           F  
HETATM    2  C1  UNL     1       2.474   0.871  -1.014  1.00  0.00           C  
HETATM    3  C2  UNL     1       3.671   1.342  -1.531  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.849   1.004  -0.946  1.00  0.00           C  
HETATM    5  C4  UNL     1       4.839   0.189   0.163  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.632  -0.264   0.655  1.00  0.00           C  
HETATM    7 CL1  UNL     1       3.737  -1.300   2.084  1.00  0.00          CL  
HETATM    8  C6  UNL     1       2.415   0.060   0.085  1.00  0.00           C  
HETATM    9  C7  UNL     1       1.179  -0.447   0.646  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.074   0.271   0.425  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.079  -0.282  -0.529  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.399   0.363  -0.181  1.00  0.00           C  
HETATM   13  C11 UNL     1      -2.941   1.373  -0.939  1.00  0.00           C  
HETATM   14  C12 UNL     1      -4.154   1.962  -0.615  1.00  0.00           C  
HETATM   15  C13 UNL     1      -4.860   1.543   0.492  1.00  0.00           C  
HETATM   16 CL2  UNL     1      -6.400   2.269   0.929  1.00  0.00          CL  
HETATM   17  C14 UNL     1      -4.305   0.525   1.248  1.00  0.00           C  
HETATM   18  C15 UNL     1      -3.100  -0.060   0.926  1.00  0.00           C  
HETATM   19  N1  UNL     1      -1.264  -1.690  -0.391  1.00  0.00           N  
HETATM   20  C16 UNL     1      -0.126  -2.446  -0.018  1.00  0.00           C  
HETATM   21  N2  UNL     1       0.028  -3.795  -0.071  1.00  0.00           N  
HETATM   22  N3  UNL     1       1.245  -4.067   0.370  1.00  0.00           N  
HETATM   23  N4  UNL     1       1.812  -2.925   0.680  1.00  0.00           N  
HETATM   24  N5  UNL     1       1.000  -1.892   0.457  1.00  0.00           N  
HETATM   25  H1  UNL     1       3.698   1.993  -2.414  1.00  0.00           H  
HETATM   26  H2  UNL     1       5.791   1.390  -1.374  1.00  0.00           H  
HETATM   27  H3  UNL     1       5.796  -0.058   0.602  1.00  0.00           H  
HETATM   28  H4  UNL     1       1.378  -0.390   1.779  1.00  0.00           H  
HETATM   29  H5  UNL     1      -0.643   0.286   1.414  1.00  0.00           H  
HETATM   30  H6  UNL     1       0.027   1.357   0.215  1.00  0.00           H  
HETATM   31  H7  UNL     1      -0.947  -0.078  -1.588  1.00  0.00           H  
HETATM   32  H8  UNL     1      -2.380   1.703  -1.813  1.00  0.00           H  
HETATM   33  H9  UNL     1      -4.542   2.759  -1.246  1.00  0.00           H  
HETATM   34  H10 UNL     1      -4.853   0.182   2.130  1.00  0.00           H  
HETATM   35  H11 UNL     1      -2.694  -0.861   1.546  1.00  0.00           H  
HETATM   36  H12 UNL     1      -2.176  -2.121  -0.554  1.00  0.00           H  
CONECT    1    2
CONECT    2    3    3    8
CONECT    3    4   25
CONECT    4    5    5   26
CONECT    5    6   27
CONECT    6    7    8    8
CONECT    8    9
CONECT    9   10   24   28
CONECT   10   11   29   30
CONECT   11   12   19   31
CONECT   12   13   13   18
CONECT   13   14   32
CONECT   14   15   15   33
CONECT   15   16   17
CONECT   17   18   18   34
CONECT   18   35
CONECT   19   20   36
CONECT   20   21   21   24
CONECT   21   22
CONECT   22   23   23
CONECT   23   24
END

HMDB0253056
     RDKit          3D
7-(2-Chloro-6-fluorophenyl)-5-(4-chlorophenyl)-1,5,6,7-tetrahydrotetrazolo[1,...
 36 39  0  0  0  0  0  0  0  0999 V2000
    1.3638    1.2353   -1.6244 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4745    0.8713   -1.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6705    1.3423   -1.5307 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8488    1.0037   -0.9459 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8389    0.1895    0.1631 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6317   -0.2636    0.6545 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7370   -1.3005    2.0837 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4149    0.0603    0.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1793   -0.4474    0.6459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0736    0.2711    0.4251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0787   -0.2817   -0.5294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3988    0.3626   -0.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9407    1.3732   -0.9386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1537    1.9618   -0.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8604    1.5435    0.4924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4001    2.2691    0.9294 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.3051    0.5248    1.2485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0998   -0.0596    0.9262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2643   -1.6905   -0.3909 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1263   -2.4463   -0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0284   -3.7946   -0.0707 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2454   -4.0667    0.3705 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8115   -2.9253    0.6804 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000   -1.8922    0.4566 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6979    1.9929   -2.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7911    1.3898   -1.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7964   -0.0584    0.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3784   -0.3901    1.7789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6426    0.2862    1.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0274    1.3570    0.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9466   -0.0784   -1.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3804    1.7025   -1.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5423    2.7592   -1.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8529    0.1815    2.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6935   -0.8607    1.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1761   -2.1215   -0.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 11 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
  8  2  1  0
 24  9  1  0
 18 12  1  0
 24 20  1  0
  3 25  1  0
  4 26  1  0
  5 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  0
 13 32  1  0
 14 33  1  0
 17 34  1  0
 18 35  1  0
 19 36  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₆H₁₂Cl₂FN₅

Average Molecular Weight

364.21

Monoisotopic Molecular Weight

363.045379

IUPAC Name

7-(2-chloro-6-fluorophenyl)-5-(4-chlorophenyl)-4H,5H,6H,7H-[1,2,3,4]tetrazolo[1,5-a]pyrimidine

Traditional Name

7-(2-chloro-6-fluorophenyl)-5-(4-chlorophenyl)-4H,5H,6H,7H-[1,2,3,4]tetrazolo[1,5-a]pyrimidine

CAS Registry Number

Not Available

SMILES

FC1=C(C2CC(NC3=NN=NN23)C2=CC=C(Cl)C=C2)C(Cl)=CC=C1

InChI Identifier

InChI=1S/C16H12Cl2FN5/c17-10-6-4-9(5-7-10)13-8-14(24-16(20-13)21-22-23-24)15-11(18)2-1-3-12(15)19/h1-7,13-14H,8H2,(H,20,21,23)

InChI Key

BRBZPYDLUUWBCD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fluorobenzenes. Fluorobenzenes are compounds containing one or more fluorine atoms attached to a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Halobenzenes

Direct Parent

Fluorobenzenes

Alternative Parents

Substituents

Chlorobenzene
Fluorobenzene
Aryl chloride
Aryl fluoride
Aryl halide
Hydropyrimidine
1,4,5,6-tetrahydropyrimidine
Tetrazoline
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Hydrocarbon derivative
Organic nitrogen compound
Organonitrogen compound
Organohalogen compound
Organochloride
Organofluoride
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	3.75	ALOGPS
logP	4.32	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	14.52	ChemAxon
pKa (Strongest Basic)	-0.28	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	55.63 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	104.49 m³·mol⁻¹	ChemAxon
Polarizability	34.03 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	211.129	30932474
DeepCCS	[M+Na]+	186.357	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
7-(2-Chloro-6-fluorophenyl)-5-(4-chlorophenyl)-1,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine	FC1=C(C2CC(NC3=NN=NN23)C2=CC=C(Cl)C=C2)C(Cl)=CC=C1	4222.2	Standard polar	33892256
7-(2-Chloro-6-fluorophenyl)-5-(4-chlorophenyl)-1,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine	FC1=C(C2CC(NC3=NN=NN23)C2=CC=C(Cl)C=C2)C(Cl)=CC=C1	2809.3	Standard non polar	33892256
7-(2-Chloro-6-fluorophenyl)-5-(4-chlorophenyl)-1,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine	FC1=C(C2CC(NC3=NN=NN23)C2=CC=C(Cl)C=C2)C(Cl)=CC=C1	3106.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
7-(2-Chloro-6-fluorophenyl)-5-(4-chlorophenyl)-1,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine,1TMS,isomer #1	C[Si](C)(C)N1C2=NN=NN2C(C2=C(F)C=CC=C2Cl)CC1C1=CC=C(Cl)C=C1	3030.0	Semi standard non polar	33892256
7-(2-Chloro-6-fluorophenyl)-5-(4-chlorophenyl)-1,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine,1TMS,isomer #1	C[Si](C)(C)N1C2=NN=NN2C(C2=C(F)C=CC=C2Cl)CC1C1=CC=C(Cl)C=C1	2960.4	Standard non polar	33892256
7-(2-Chloro-6-fluorophenyl)-5-(4-chlorophenyl)-1,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine,1TMS,isomer #1	C[Si](C)(C)N1C2=NN=NN2C(C2=C(F)C=CC=C2Cl)CC1C1=CC=C(Cl)C=C1	4103.3	Standard polar	33892256
7-(2-Chloro-6-fluorophenyl)-5-(4-chlorophenyl)-1,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C2=NN=NN2C(C2=C(F)C=CC=C2Cl)CC1C1=CC=C(Cl)C=C1	3244.4	Semi standard non polar	33892256
7-(2-Chloro-6-fluorophenyl)-5-(4-chlorophenyl)-1,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C2=NN=NN2C(C2=C(F)C=CC=C2Cl)CC1C1=CC=C(Cl)C=C1	3187.8	Standard non polar	33892256
7-(2-Chloro-6-fluorophenyl)-5-(4-chlorophenyl)-1,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C2=NN=NN2C(C2=C(F)C=CC=C2Cl)CC1C1=CC=C(Cl)C=C1	4156.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 7-(2-Chloro-6-fluorophenyl)-5-(4-chlorophenyl)-1,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine GC-MS (Non-derivatized) - 70eV, Positive	splash10-000f-0962000000-b1ac5a11f3cc2328c827	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-(2-Chloro-6-fluorophenyl)-5-(4-chlorophenyl)-1,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-(2-Chloro-6-fluorophenyl)-5-(4-chlorophenyl)-1,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine 10V, Positive-QTOF	splash10-03di-0009000000-e06feae7a6b32053f829	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-(2-Chloro-6-fluorophenyl)-5-(4-chlorophenyl)-1,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine 20V, Positive-QTOF	splash10-03di-0009000000-e06feae7a6b32053f829	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-(2-Chloro-6-fluorophenyl)-5-(4-chlorophenyl)-1,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine 40V, Positive-QTOF	splash10-054p-4396000000-97bc6192bbe42433b50d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-(2-Chloro-6-fluorophenyl)-5-(4-chlorophenyl)-1,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine 10V, Negative-QTOF	splash10-03di-0009000000-c0f8e26256c3823119bf	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-(2-Chloro-6-fluorophenyl)-5-(4-chlorophenyl)-1,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine 20V, Negative-QTOF	splash10-03di-2009000000-fe86d83688b5d106fe78	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-(2-Chloro-6-fluorophenyl)-5-(4-chlorophenyl)-1,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine 40V, Negative-QTOF	splash10-00lr-9051000000-cb963bfc24c96338c92e	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

4783500

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4165150

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 7-(2-Chloro-6-fluorophenyl)-5-(4-chlorophenyl)-1,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine (HMDB0253056)

MOL for HMDB0253056 (7-(2-Chloro-6-fluorophenyl)-5-(4-chlorophenyl)-1,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine)

3D MOL for HMDB0253056 (7-(2-Chloro-6-fluorophenyl)-5-(4-chlorophenyl)-1,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine)

3D SDF for HMDB0253056 (7-(2-Chloro-6-fluorophenyl)-5-(4-chlorophenyl)-1,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine)

3D-SDF for HMDB0253056 (7-(2-Chloro-6-fluorophenyl)-5-(4-chlorophenyl)-1,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine)

PDB for HMDB0253056 (7-(2-Chloro-6-fluorophenyl)-5-(4-chlorophenyl)-1,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine)

3D PDB for HMDB0253056 (7-(2-Chloro-6-fluorophenyl)-5-(4-chlorophenyl)-1,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine)

SMILES for HMDB0253056 (7-(2-Chloro-6-fluorophenyl)-5-(4-chlorophenyl)-1,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine)

INCHI for HMDB0253056 (7-(2-Chloro-6-fluorophenyl)-5-(4-chlorophenyl)-1,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine)

Structure for HMDB0253056 (7-(2-Chloro-6-fluorophenyl)-5-(4-chlorophenyl)-1,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine)

3D Structure for HMDB0253056 (7-(2-Chloro-6-fluorophenyl)-5-(4-chlorophenyl)-1,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra