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Showing metabocard for 4-Chloro-3,5-dinitrobenzotrifluoride (HMDB0246388)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 23:24:43 UTC
Update Date2021-09-26 22:55:26 UTC
HMDB IDHMDB0246388
Secondary Accession NumbersNone
Metabolite Identification
Common Name4-Chloro-3,5-dinitrobenzotrifluoride
Description4-CHLORO-3,5-DINITROBENZOTRIFLUORIDE, also known as chloralin or DN CTT, belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups. 4-CHLORO-3,5-DINITROBENZOTRIFLUORIDE is possibly neutral. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-chloro-3,5-dinitrobenzotrifluoride is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-Chloro-3,5-dinitrobenzotrifluoride 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0246388 (4-Chloro-3,5-dinitrobenzotrifluoride)

  Mrv1572004191603282D          

 17 17  0  0  0  0            999 V2000
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    2.0625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    2.0625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  7  1  0  0  0  0
 11  7  1  0  0  0  0
 12  4  1  0  0  0  0
 13  5  1  0  0  0  0
 14 12  2  0  0  0  0
 15 12  2  0  0  0  0
 16 13  2  0  0  0  0
 17 13  2  0  0  0  0
M  END
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3D MOL for HMDB0246388 (4-Chloro-3,5-dinitrobenzotrifluoride)

HMDB0246388
     RDKit          3D
4-Chloro-3,5-dinitrobenzotrifluoride
 19 19  0  0  0  0  0  0  0  0999 V2000
    3.3644   -1.3178   -0.7254 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3141   -1.6650   -0.1548 N   0  0  0  0  0  4  0  0  0  0  0  0
    2.2490   -2.9188    0.3803 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.2113   -0.7933   -0.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0804   -1.3017   -0.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1803   -0.4657   -0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5608   -1.0219   -0.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9534   -1.2188    1.2874 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4610   -0.0926   -0.5404 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6439   -2.1994   -0.7315 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9265    0.8844    0.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3542    1.3953    0.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5804    2.8004    0.1814 N   0  0  0  0  0  4  0  0  0  0  0  0
    1.5764    3.2690    0.7458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3168    3.6714   -0.3693 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.4464    0.5602    0.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0655    1.2218    0.0385 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2510   -2.3568   -0.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7876    1.5494    0.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
  6 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 12 16  2  0
 16 17  1  0
 16  4  1  0
  5 18  1  0
 11 19  1  0
M  CHG  4   2   1   3  -1  13   1  15  -1
M  END
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3D SDF for HMDB0246388 (4-Chloro-3,5-dinitrobenzotrifluoride)

  Mrv1572004191603282D          

 17 17  0  0  0  0            999 V2000
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    2.0625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    2.0625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  7  1  0  0  0  0
 11  7  1  0  0  0  0
 12  4  1  0  0  0  0
 13  5  1  0  0  0  0
 14 12  2  0  0  0  0
 15 12  2  0  0  0  0
 16 13  2  0  0  0  0
 17 13  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246388

> <DATABASE_NAME>
hmdb

> <SMILES>
FC(F)(F)C1=CC(=C(Cl)C(=C1)N(=O)=O)N(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H2ClF3N2O4/c8-6-4(12(14)15)1-3(7(9,10)11)2-5(6)13(16)17/h1-2H

> <INCHI_KEY>
HFHAVERNVFNSHL-UHFFFAOYSA-N

> <FORMULA>
C7H2ClF3N2O4

> <MOLECULAR_WEIGHT>
270.55

> <EXACT_MASS>
269.9655187

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
18.05013746685654

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-chloro-1,3-dinitro-5-(trifluoromethyl)benzene

> <ALOGPS_LOGP>
2.77

> <JCHEM_LOGP>
3.3351073526666664

> <ALOGPS_LOGS>
-5.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
91.63999999999999

> <JCHEM_REFRACTIVITY>
51.4859

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.60e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3-DINO2 2-CL 5-CF3 benzene

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0246388 (4-Chloro-3,5-dinitrobenzotrifluoride)

HMDB0246388
     RDKit          3D
4-Chloro-3,5-dinitrobenzotrifluoride
 19 19  0  0  0  0  0  0  0  0999 V2000
    3.3644   -1.3178   -0.7254 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3141   -1.6650   -0.1548 N   0  0  0  0  0  4  0  0  0  0  0  0
    2.2490   -2.9188    0.3803 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.2113   -0.7933   -0.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0804   -1.3017   -0.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1803   -0.4657   -0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5608   -1.0219   -0.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9534   -1.2188    1.2874 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4610   -0.0926   -0.5404 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6439   -2.1994   -0.7315 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9265    0.8844    0.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3542    1.3953    0.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5804    2.8004    0.1814 N   0  0  0  0  0  4  0  0  0  0  0  0
    1.5764    3.2690    0.7458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3168    3.6714   -0.3693 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.4464    0.5602    0.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0655    1.2218    0.0385 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2510   -2.3568   -0.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7876    1.5494    0.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
  6 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 12 16  2  0
 16 17  1  0
 16  4  1  0
  5 18  1  0
 11 19  1  0
M  CHG  4   2   1   3  -1  13   1  15  -1
M  END
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PDB for HMDB0246388 (4-Chloro-3,5-dinitrobenzotrifluoride)

HEADER    PROTEIN                                 19-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-16         0                                  
HETATM    1  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    8 Cl   UNK     0       1.334  -2.310   0.000  0.00  0.00          Cl+0
HETATM    9  F   UNK     0       1.334   5.390   0.000  0.00  0.00           F+0
HETATM   10  F   UNK     0       2.874   3.850   0.000  0.00  0.00           F+0
HETATM   11  F   UNK     0      -0.206   3.850   0.000  0.00  0.00           F+0
HETATM   12  N   UNK     0       4.001  -0.770   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0      -1.334  -0.770   0.000  0.00  0.00           N+0
HETATM   14  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       5.335  -0.000   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
CONECT    1    3    4                                                       
CONECT    2    3    5                                                       
CONECT    3    1    2    7                                                  
CONECT    4    1    6   12                                                  
CONECT    5    2    6   13                                                  
CONECT    6    4    5    8                                                  
CONECT    7    3    9   10   11                                             
CONECT    8    6                                                            
CONECT    9    7                                                            
CONECT   10    7                                                            
CONECT   11    7                                                            
CONECT   12    4   14   15                                                  
CONECT   13    5   16   17                                                  
CONECT   14   12                                                            
CONECT   15   12                                                            
CONECT   16   13                                                            
CONECT   17   13                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   34    0
END
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3D PDB for HMDB0246388 (4-Chloro-3,5-dinitrobenzotrifluoride)

COMPND    HMDB0246388
HETATM    1  O1  UNL     1       3.364  -1.318  -0.725  1.00  0.00           O  
HETATM    2  N1  UNL     1       2.314  -1.665  -0.155  1.00  0.00           N1+
HETATM    3  O2  UNL     1       2.249  -2.919   0.380  1.00  0.00           O1-
HETATM    4  C1  UNL     1       1.211  -0.793  -0.080  1.00  0.00           C  
HETATM    5  C2  UNL     1      -0.080  -1.302  -0.098  1.00  0.00           C  
HETATM    6  C3  UNL     1      -1.180  -0.466  -0.020  1.00  0.00           C  
HETATM    7  C4  UNL     1      -2.561  -1.022  -0.046  1.00  0.00           C  
HETATM    8  F1  UNL     1      -2.953  -1.219   1.287  1.00  0.00           F  
HETATM    9  F2  UNL     1      -3.461  -0.093  -0.540  1.00  0.00           F  
HETATM   10  F3  UNL     1      -2.644  -2.199  -0.731  1.00  0.00           F  
HETATM   11  C5  UNL     1      -0.927   0.884   0.074  1.00  0.00           C  
HETATM   12  C6  UNL     1       0.354   1.395   0.093  1.00  0.00           C  
HETATM   13  N2  UNL     1       0.580   2.800   0.181  1.00  0.00           N1+
HETATM   14  O3  UNL     1       1.576   3.269   0.746  1.00  0.00           O  
HETATM   15  O4  UNL     1      -0.317   3.671  -0.369  1.00  0.00           O1-
HETATM   16  C7  UNL     1       1.446   0.560   0.015  1.00  0.00           C  
HETATM   17 CL1  UNL     1       3.065   1.222   0.038  1.00  0.00          CL  
HETATM   18  H1  UNL     1      -0.251  -2.357  -0.165  1.00  0.00           H  
HETATM   19  H2  UNL     1      -1.788   1.549   0.116  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    4    5    5   16
CONECT    5    6   18
CONECT    6    7   11   11
CONECT    7    8    9   10
CONECT   11   12   19
CONECT   12   13   16   16
CONECT   13   14   14   15
CONECT   16   17
END
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SMILES for HMDB0246388 (4-Chloro-3,5-dinitrobenzotrifluoride)

FC(F)(F)C1=CC(=C(Cl)C(=C1)N(=O)=O)N(=O)=O
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INCHI for HMDB0246388 (4-Chloro-3,5-dinitrobenzotrifluoride)

InChI=1S/C7H2ClF3N2O4/c8-6-4(12(14)15)1-3(7(9,10)11)2-5(6)13(16)17/h1-2H
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View in JSmolView Stereo Labels
Synonyms
ValueSource
3,5-Dinitro-4-chloro-alpha,alpha,alpha-trifluorotolueneMeSH
3,5-Dinitro-4-chloro-alpha,alpha,alpha-trifluorotoluene, 3H-labeledMeSH
4-Chloro-alpha,alpha,alpha-trifluoro-3,5-dinitrotolueneMeSH
ChloralinMeSH
DN CTTMeSH
Chemical FormulaC7H2ClF3N2O4
Average Molecular Weight270.55
Monoisotopic Molecular Weight269.9655187
IUPAC Name2-chloro-1,3-dinitro-5-(trifluoromethyl)benzene
Traditional Name1,3-DINO2 2-CL 5-CF3 benzene
CAS Registry NumberNot Available
SMILES
FC(F)(F)C1=CC(=C(Cl)C(=C1)N(=O)=O)N(=O)=O
InChI Identifier
InChI=1S/C7H2ClF3N2O4/c8-6-4(12(14)15)1-3(7(9,10)11)2-5(6)13(16)17/h1-2H
InChI KeyHFHAVERNVFNSHL-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassTrifluoromethylbenzenes
Direct ParentTrifluoromethylbenzenes
Alternative Parents
Substituents
  • Trifluoromethylbenzene
  • Nitrobenzene
  • Nitroaromatic compound
  • Chlorobenzene
  • Halobenzene
  • Aryl chloride
  • Aryl halide
  • C-nitro compound
  • Organic nitro compound
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Allyl-type 1,3-dipolar organic compound
  • Organic oxoazanium
  • Alkyl fluoride
  • Organochloride
  • Organofluoride
  • Organohalogen compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Alkyl halide
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP2.77ALOGPS
logP3.34ChemAxon
logS-5.4ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area91.64 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity51.49 m³·mol⁻¹ChemAxon
Polarizability18.05 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound9809
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]