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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 10:12:22 UTC

Update Date

2021-09-26 23:04:50 UTC

HMDB ID

HMDB0252326

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Fluchloralin

Description

N-(2-chloroethyl)-2,6-dinitro-N-propyl-4-(trifluoromethyl)aniline belongs to the class of organic compounds known as dinitroanilines. These are organic compounds containing an aniline moiety, which is substituted at 2 positions by a nitro group. N-(2-chloroethyl)-2,6-dinitro-N-propyl-4-(trifluoromethyl)aniline is an extremely weak basic (essentially neutral) compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Fluchloralin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Fluchloralin 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

HMDB0252326
     RDKit          3D
Fluchloralin
 36 36  0  0  0  0  0  0  0  0999 V2000
   -2.6595    2.6864   -0.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4962    1.7071   -0.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0380    0.3158   -0.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0424   -0.7149   -0.1297 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4036   -2.1098   -0.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1474   -2.5215    1.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4897   -4.2789    0.9572 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3335   -0.3479   -0.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0424   -0.2687   -1.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4927   -0.5537   -2.5366 N   0  0  0  0  0  4  0  0  0  0  0  0
   -0.6814   -0.3135   -2.7771 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2768   -1.1015   -3.5121 O   0  0  0  0  0  1  0  0  0  0  0  0
    2.3955    0.0916   -1.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0115    0.3593   -0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4654    0.7363   -0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1827   -0.4581    0.1522 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7793    1.3563   -1.1851 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7362    1.5511    1.0677 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3196    0.2834    1.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9578   -0.0776    1.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3142   -0.1589    2.3893 N   0  0  0  0  0  4  0  0  0  0  0  0
   -0.8644    0.1357    2.5069 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0325   -0.5600    3.4829 O   0  0  0  0  0  1  0  0  0  0  0  0
   -2.4133    3.6832   -0.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9274    2.8466   -1.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5835    2.2860    0.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7926    1.8687   -1.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9470    2.0326    0.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7335    0.1514   -1.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7448    0.2883    0.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0553   -2.3882   -0.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4820   -2.7302   -0.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0825   -1.9708    1.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4840   -2.4668    2.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9551    0.1538   -2.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7733    0.4873    2.1391 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  1  0
  6  7  1  0
  4  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  9 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
 14 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 20  8  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
 13 35  1  0
 19 36  1  0
M  CHG  4  10   1  12  -1  21   1  23  -1
M  END


  Mrv1572004191602082D          

 23 23  0  0  0  0            999 V2000
    0.6039    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3164    5.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    6.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    6.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    4.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    5.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    4.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3164    6.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3164    2.5855    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7289    7.5868    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309    6.4599    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    7.2849    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    4.0145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3164    4.0145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    5.4434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4027    3.1940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    4.0145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.7289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    6.1579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  8  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  2  0  0  0  0
 11  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12  8  1  0  0  0  0
 13  3  1  0  0  0  0
 14 12  1  0  0  0  0
 15 12  1  0  0  0  0
 16 12  1  0  0  0  0
 17  4  1  0  0  0  0
 17  5  1  0  0  0  0
 17 11  1  0  0  0  0
 18  9  1  0  0  0  0
 19 10  1  0  0  0  0
 20 18  2  0  0  0  0
 21 18  2  0  0  0  0
 22 19  2  0  0  0  0
 23 19  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252326

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCN(CCCl)C1=C(C=C(C=C1N(=O)=O)C(F)(F)F)N(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H13ClF3N3O4/c1-2-4-17(5-3-13)11-9(18(20)21)6-8(12(14,15)16)7-10(11)19(22)23/h6-7H,2-5H2,1H3

> <INCHI_KEY>
MNFMIVVPXOGUMX-UHFFFAOYSA-N

> <FORMULA>
C12H13ClF3N3O4

> <MOLECULAR_WEIGHT>
355.7

> <EXACT_MASS>
355.0546681

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
28.805846466254906

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(2-chloroethyl)-2,6-dinitro-N-propyl-4-(trifluoromethyl)aniline

> <ALOGPS_LOGP>
4.91

> <JCHEM_LOGP>
4.382926728666666

> <ALOGPS_LOGS>
-5.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7734430755869113

> <JCHEM_POLAR_SURFACE_AREA>
94.88

> <JCHEM_REFRACTIVITY>
79.72559999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.38e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fluchloralin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252326
     RDKit          3D
Fluchloralin
 36 36  0  0  0  0  0  0  0  0999 V2000
   -2.6595    2.6864   -0.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4962    1.7071   -0.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0380    0.3158   -0.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0424   -0.7149   -0.1297 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4036   -2.1098   -0.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1474   -2.5215    1.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4897   -4.2789    0.9572 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3335   -0.3479   -0.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0424   -0.2687   -1.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4927   -0.5537   -2.5366 N   0  0  0  0  0  4  0  0  0  0  0  0
   -0.6814   -0.3135   -2.7771 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2768   -1.1015   -3.5121 O   0  0  0  0  0  1  0  0  0  0  0  0
    2.3955    0.0916   -1.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0115    0.3593   -0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4654    0.7363   -0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1827   -0.4581    0.1522 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7793    1.3563   -1.1851 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7362    1.5511    1.0677 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3196    0.2834    1.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9578   -0.0776    1.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3142   -0.1589    2.3893 N   0  0  0  0  0  4  0  0  0  0  0  0
   -0.8644    0.1357    2.5069 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0325   -0.5600    3.4829 O   0  0  0  0  0  1  0  0  0  0  0  0
   -2.4133    3.6832   -0.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9274    2.8466   -1.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5835    2.2860    0.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7926    1.8687   -1.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9470    2.0326    0.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7335    0.1514   -1.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7448    0.2883    0.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0553   -2.3882   -0.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4820   -2.7302   -0.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0825   -1.9708    1.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4840   -2.4668    2.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9551    0.1538   -2.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7733    0.4873    2.1391 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  1  0
  6  7  1  0
  4  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  9 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
 14 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 20  8  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
 13 35  1  0
 19 36  1  0
M  CHG  4  10   1  12  -1  21   1  23  -1
M  END

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       1.127   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.287   6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.437   7.494   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.747   6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.057  10.161   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.747  11.495   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.287  11.495   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.287   8.827   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.977  10.161   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.747   8.827   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.057  12.828   0.000  0.00  0.00           C+0
HETATM   13 Cl   UNK     0       8.057   4.826   0.000  0.00  0.00          Cl+0
HETATM   14  F   UNK     0       8.827  14.162   0.000  0.00  0.00           F+0
HETATM   15  F   UNK     0       9.391  12.058   0.000  0.00  0.00           F+0
HETATM   16  F   UNK     0       6.724  13.598   0.000  0.00  0.00           F+0
HETATM   17  N   UNK     0       4.977   7.494   0.000  0.00  0.00           N+0
HETATM   18  N   UNK     0       8.057   7.494   0.000  0.00  0.00           N+0
HETATM   19  N   UNK     0       3.437  10.161   0.000  0.00  0.00           N+0
HETATM   20  O   UNK     0       8.218   5.962   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       9.597   7.494   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       2.667   8.827   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       2.667  11.495   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    4                                                       
CONECT    3    5   13                                                       
CONECT    4    2   17                                                       
CONECT    5    3   17                                                       
CONECT    6    8    9                                                       
CONECT    7    8   10                                                       
CONECT    8    6    7   12                                                  
CONECT    9    6   11   18                                                  
CONECT   10    7   11   19                                                  
CONECT   11    9   10   17                                                  
CONECT   12    8   14   15   16                                             
CONECT   13    3                                                            
CONECT   14   12                                                            
CONECT   15   12                                                            
CONECT   16   12                                                            
CONECT   17    4    5   11                                                  
CONECT   18    9   20   21                                                  
CONECT   19   10   22   23                                                  
CONECT   20   18                                                            
CONECT   21   18                                                            
CONECT   22   19                                                            
CONECT   23   19                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   46    0
END

COMPND    HMDB0252326
HETATM    1  C1  UNL     1      -2.659   2.686  -0.441  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.496   1.707  -0.309  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.038   0.316  -0.255  1.00  0.00           C  
HETATM    4  N1  UNL     1      -1.042  -0.715  -0.130  1.00  0.00           N  
HETATM    5  C4  UNL     1      -1.404  -2.110  -0.081  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.147  -2.522   1.165  1.00  0.00           C  
HETATM    7 CL1  UNL     1      -2.490  -4.279   0.957  1.00  0.00          CL  
HETATM    8  C6  UNL     1       0.333  -0.348  -0.073  1.00  0.00           C  
HETATM    9  C7  UNL     1       1.042  -0.269  -1.260  1.00  0.00           C  
HETATM   10  N2  UNL     1       0.493  -0.554  -2.537  1.00  0.00           N1+
HETATM   11  O1  UNL     1      -0.681  -0.314  -2.777  1.00  0.00           O  
HETATM   12  O2  UNL     1       1.277  -1.102  -3.512  1.00  0.00           O1-
HETATM   13  C8  UNL     1       2.395   0.092  -1.197  1.00  0.00           C  
HETATM   14  C9  UNL     1       3.011   0.359  -0.004  1.00  0.00           C  
HETATM   15  C10 UNL     1       4.465   0.736  -0.006  1.00  0.00           C  
HETATM   16  F1  UNL     1       5.183  -0.458   0.152  1.00  0.00           F  
HETATM   17  F2  UNL     1       4.779   1.356  -1.185  1.00  0.00           F  
HETATM   18  F3  UNL     1       4.736   1.551   1.068  1.00  0.00           F  
HETATM   19  C11 UNL     1       2.320   0.283   1.181  1.00  0.00           C  
HETATM   20  C12 UNL     1       0.958  -0.078   1.131  1.00  0.00           C  
HETATM   21  N3  UNL     1       0.314  -0.159   2.389  1.00  0.00           N1+
HETATM   22  O3  UNL     1      -0.864   0.136   2.507  1.00  0.00           O  
HETATM   23  O4  UNL     1       1.033  -0.560   3.483  1.00  0.00           O1-
HETATM   24  H1  UNL     1      -2.413   3.683  -0.021  1.00  0.00           H  
HETATM   25  H2  UNL     1      -2.927   2.847  -1.505  1.00  0.00           H  
HETATM   26  H3  UNL     1      -3.583   2.286   0.044  1.00  0.00           H  
HETATM   27  H4  UNL     1      -0.793   1.869  -1.159  1.00  0.00           H  
HETATM   28  H5  UNL     1      -0.947   2.033   0.588  1.00  0.00           H  
HETATM   29  H6  UNL     1      -2.733   0.151  -1.128  1.00  0.00           H  
HETATM   30  H7  UNL     1      -2.745   0.288   0.630  1.00  0.00           H  
HETATM   31  H8  UNL     1      -2.055  -2.388  -0.948  1.00  0.00           H  
HETATM   32  H9  UNL     1      -0.482  -2.730  -0.104  1.00  0.00           H  
HETATM   33  H10 UNL     1      -3.083  -1.971   1.263  1.00  0.00           H  
HETATM   34  H11 UNL     1      -1.484  -2.467   2.076  1.00  0.00           H  
HETATM   35  H12 UNL     1       2.955   0.154  -2.142  1.00  0.00           H  
HETATM   36  H13 UNL     1       2.773   0.487   2.139  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3   27   28
CONECT    3    4   29   30
CONECT    4    5    8
CONECT    5    6   31   32
CONECT    6    7   33   34
CONECT    8    9    9   20
CONECT    9   10   13
CONECT   10   11   11   12
CONECT   13   14   14   35
CONECT   14   15   19
CONECT   15   16   17   18
CONECT   19   20   20   36
CONECT   20   21
CONECT   21   22   22   23
END

HMDB0252326
     RDKit          3D
Fluchloralin
 36 36  0  0  0  0  0  0  0  0999 V2000
   -2.6595    2.6864   -0.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4962    1.7071   -0.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0380    0.3158   -0.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0424   -0.7149   -0.1297 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4036   -2.1098   -0.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1474   -2.5215    1.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4897   -4.2789    0.9572 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3335   -0.3479   -0.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0424   -0.2687   -1.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4927   -0.5537   -2.5366 N   0  0  0  0  0  4  0  0  0  0  0  0
   -0.6814   -0.3135   -2.7771 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2768   -1.1015   -3.5121 O   0  0  0  0  0  1  0  0  0  0  0  0
    2.3955    0.0916   -1.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0115    0.3593   -0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4654    0.7363   -0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1827   -0.4581    0.1522 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7793    1.3563   -1.1851 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7362    1.5511    1.0677 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3196    0.2834    1.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9578   -0.0776    1.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3142   -0.1589    2.3893 N   0  0  0  0  0  4  0  0  0  0  0  0
   -0.8644    0.1357    2.5069 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0325   -0.5600    3.4829 O   0  0  0  0  0  1  0  0  0  0  0  0
   -2.4133    3.6832   -0.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9274    2.8466   -1.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5835    2.2860    0.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7926    1.8687   -1.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9470    2.0326    0.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7335    0.1514   -1.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7448    0.2883    0.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0553   -2.3882   -0.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4820   -2.7302   -0.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0825   -1.9708    1.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4840   -2.4668    2.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9551    0.1538   -2.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7733    0.4873    2.1391 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  1  0
  6  7  1  0
  4  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  9 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
 14 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 20  8  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
 13 35  1  0
 19 36  1  0
M  CHG  4  10   1  12  -1  21   1  23  -1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Basalin	MeSH
Fluchloralin	MeSH

Chemical Formula

C₁₂H₁₃ClF₃N₃O₄

Average Molecular Weight

355.7

Monoisotopic Molecular Weight

355.0546681

IUPAC Name

N-(2-chloroethyl)-2,6-dinitro-N-propyl-4-(trifluoromethyl)aniline

Traditional Name

fluchloralin

CAS Registry Number

Not Available

SMILES

CCCN(CCCl)C1=C(C=C(C=C1N(=O)=O)C(F)(F)F)N(=O)=O

InChI Identifier

InChI=1S/C12H13ClF3N3O4/c1-2-4-17(5-3-13)11-9(18(20)21)6-8(12(14,15)16)7-10(11)19(22)23/h6-7H,2-5H2,1H3

InChI Key

MNFMIVVPXOGUMX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dinitroanilines. These are organic compounds containing an aniline moiety, which is substituted at 2 positions by a nitro group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Aniline and substituted anilines

Direct Parent

Dinitroanilines

Alternative Parents

Substituents

Dinitroaniline
Trifluoromethylbenzene
Nitrobenzene
Nitroaromatic compound
Tertiary aliphatic/aromatic amine
Dialkylarylamine
C-nitro compound
Tertiary amine
Organic nitro compound
Organic oxoazanium
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Allyl-type 1,3-dipolar organic compound
Hydrocarbon derivative
Alkyl fluoride
Organic oxygen compound
Organonitrogen compound
Organofluoride
Organochloride
Organopnictogen compound
Organohalogen compound
Organic nitrogen compound
Alkyl chloride
Amine
Organic oxide
Alkyl halide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

C-nitro compound (CHEBI:81919 )
Dinitroaniline herbicides (C18730 )

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	4.91	ALOGPS
logP	4.38	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	94.88 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	79.73 m³·mol⁻¹	ChemAxon
Polarizability	28.81 Å³	ChemAxon
Number of Rings	1	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+H]+	180.791	30932474
DeepCCS	[M-H]-	178.433	30932474
DeepCCS	[M-2H]-	211.376	30932474
DeepCCS	[M+Na]+	187.732	30932474
AllCCS	[M+H]+	171.5	32859911
AllCCS	[M+H-H2O]+	168.6	32859911
AllCCS	[M+NH4]+	174.2	32859911
AllCCS	[M+Na]+	174.9	32859911
AllCCS	[M-H]-	166.1	32859911
AllCCS	[M+Na-2H]-	165.5	32859911
AllCCS	[M+HCOO]-	165.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Fluchloralin	CCCN(CCCl)C1=C(C=C(C=C1N(=O)=O)C(F)(F)F)N(=O)=O	2664.3	Standard polar	33892256
Fluchloralin	CCCN(CCCl)C1=C(C=C(C=C1N(=O)=O)C(F)(F)F)N(=O)=O	1845.1	Standard non polar	33892256
Fluchloralin	CCCN(CCCl)C1=C(C=C(C=C1N(=O)=O)C(F)(F)F)N(=O)=O	1759.5	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 - Fluchloralin GC-MS (Non-derivatized) - 70eV, Positive	splash10-02fx-5298000000-37e6128a2f7459e67bb7	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fluchloralin 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 - Fluchloralin 10V, Positive-QTOF	splash10-0a4i-1009000000-b95eb5e151e048e70fa8	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fluchloralin 20V, Positive-QTOF	splash10-01qd-4009000000-bb952f376760e61c1947	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fluchloralin 40V, Positive-QTOF	splash10-0006-9000000000-c1697f6a3de7e910a42e	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fluchloralin 10V, Negative-QTOF	splash10-0udi-0009000000-b452870e684999b895a2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fluchloralin 20V, Negative-QTOF	splash10-0udi-1009000000-ba50182596dd85d129e5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fluchloralin 40V, Negative-QTOF	splash10-01ox-9034000000-8abe609d797009bd822d	2016-08-03	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

Not Available

KEGG Compound ID

C18730

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

36392

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 Fluchloralin (HMDB0252326)

MOL for HMDB0252326 (Fluchloralin)

3D MOL for HMDB0252326 (Fluchloralin)

3D SDF for HMDB0252326 (Fluchloralin)

3D-SDF for HMDB0252326 (Fluchloralin)

PDB for HMDB0252326 (Fluchloralin)

3D PDB for HMDB0252326 (Fluchloralin)

SMILES for HMDB0252326 (Fluchloralin)

INCHI for HMDB0252326 (Fluchloralin)

Structure for HMDB0252326 (Fluchloralin)

3D Structure for HMDB0252326 (Fluchloralin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra