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Showing metabocard for Chlorthal-dimethyl (HMDB0250144)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 07:07:10 UTC
Update Date2021-09-26 23:01:26 UTC
HMDB IDHMDB0250144
Secondary Accession NumbersNone
Metabolite Identification
Common NameChlorthal-dimethyl
DescriptionChlorthal-dimethyl, also known as DCPA or dacthal, belongs to the class of organic compounds known as p-phthalate esters. These are ester derivatives of p-phthalic acids, which are based on a benzene 1,4-dicarboxylic acid skeleton. Chlorthal-dimethyl 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 ). Chlorthal-dimethyl is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Chlorthal-dimethyl 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 HMDB0250144 (Chlorthal-dimethyl)


  Mrv1572004191602082D          

 18 18  0  0  0  0            999 V2000
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    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    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    0.8250    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
    2.1434    1.2375    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 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 Cl  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   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    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
    2.8579    0.8250    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
  5  3  2  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  7  5  1  0  0  0  0
  8  4  1  0  0  0  0
  8  6  2  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 15  9  2  0  0  0  0
 16 10  2  0  0  0  0
 17  1  1  0  0  0  0
 17  9  1  0  0  0  0
 18  2  1  0  0  0  0
 18 10  1  0  0  0  0
M  END
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3D MOL for HMDB0250144 (Chlorthal-dimethyl)

HMDB0250144
     RDKit          3D
Chlorthal-dimethyl
 24 24  0  0  0  0  0  0  0  0999 V2000
    5.1288    0.5575   -0.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7150    0.6536   -0.1669 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8566   -0.3120    0.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3135   -1.3602    0.7821 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3916   -0.1459    0.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8327    0.9793   -0.3917 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8812    2.2444   -0.9686 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5290    1.1192   -0.4912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1944    2.5698   -1.1979 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3917    0.1417   -0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8400    0.2796   -0.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3784    1.3017   -0.6470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7001   -0.7115    0.3036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1001   -0.5666    0.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8382   -0.9915    0.5062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8990   -2.2582    1.0836 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5499   -1.1351    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2276   -2.5785    1.3117 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4756   -0.4565    0.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5567    0.9308   -1.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4502    1.2956    0.6856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5741   -1.0257    1.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4220    0.4990    0.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5126   -1.0304   -0.7202 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 10 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 17  5  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
 14 22  1  0
 14 23  1  0
 14 24  1  0
M  END
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3D SDF for HMDB0250144 (Chlorthal-dimethyl)


  Mrv1572004191602082D          

 18 18  0  0  0  0            999 V2000
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    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    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    0.8250    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
    2.1434    1.2375    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 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 Cl  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   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    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
    2.8579    0.8250    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
  5  3  2  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  7  5  1  0  0  0  0
  8  4  1  0  0  0  0
  8  6  2  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 15  9  2  0  0  0  0
 16 10  2  0  0  0  0
 17  1  1  0  0  0  0
 17  9  1  0  0  0  0
 18  2  1  0  0  0  0
 18 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250144

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)C1=C(Cl)C(Cl)=C(C(=O)OC)C(Cl)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C10H6Cl4O4/c1-17-9(15)3-5(11)7(13)4(10(16)18-2)8(14)6(3)12/h1-2H3

> <INCHI_KEY>
NPOJQCVWMSKXDN-UHFFFAOYSA-N

> <FORMULA>
C10H6Cl4O4

> <MOLECULAR_WEIGHT>
331.95

> <EXACT_MASS>
329.9020195

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
28.082862775543887

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,4-dimethyl 2,3,5,6-tetrachlorobenzene-1,4-dicarboxylate

> <ALOGPS_LOGP>
3.95

> <JCHEM_LOGP>
4.3963784493333335

> <ALOGPS_LOGS>
-5.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.743076582337914

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
69.3278

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.25e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dacthal

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0250144 (Chlorthal-dimethyl)

HMDB0250144
     RDKit          3D
Chlorthal-dimethyl
 24 24  0  0  0  0  0  0  0  0999 V2000
    5.1288    0.5575   -0.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7150    0.6536   -0.1669 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8566   -0.3120    0.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3135   -1.3602    0.7821 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3916   -0.1459    0.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8327    0.9793   -0.3917 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8812    2.2444   -0.9686 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5290    1.1192   -0.4912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1944    2.5698   -1.1979 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3917    0.1417   -0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8400    0.2796   -0.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3784    1.3017   -0.6470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7001   -0.7115    0.3036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1001   -0.5666    0.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8382   -0.9915    0.5062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8990   -2.2582    1.0836 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5499   -1.1351    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2276   -2.5785    1.3117 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4756   -0.4565    0.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5567    0.9308   -1.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4502    1.2956    0.6856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5741   -1.0257    1.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4220    0.4990    0.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5126   -1.0304   -0.7202 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 10 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 17  5  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
 14 22  1  0
 14 23  1  0
 14 24  1  0
M  END
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PDB for HMDB0250144 (Chlorthal-dimethyl)

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       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11 Cl   UNK     0       1.334   3.850   0.000  0.00  0.00          Cl+0
HETATM   12 Cl   UNK     0       4.001  -0.770   0.000  0.00  0.00          Cl+0
HETATM   13 Cl   UNK     0      -1.334   2.310   0.000  0.00  0.00          Cl+0
HETATM   14 Cl   UNK     0       1.334  -2.310   0.000  0.00  0.00          Cl+0
HETATM   15  O   UNK     0       4.001   3.850   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       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
CONECT    1   17                                                            
CONECT    2   18                                                            
CONECT    3    5    6    9                                                  
CONECT    4    7    8   10                                                  
CONECT    5    3    7   11                                                  
CONECT    6    3    8   12                                                  
CONECT    7    4    5   13                                                  
CONECT    8    4    6   14                                                  
CONECT    9    3   15   17                                                  
CONECT   10    4   16   18                                                  
CONECT   11    5                                                            
CONECT   12    6                                                            
CONECT   13    7                                                            
CONECT   14    8                                                            
CONECT   15    9                                                            
CONECT   16   10                                                            
CONECT   17    1    9                                                       
CONECT   18    2   10                                                       
MASTER        0    0    0    0    0    0    0    0   18    0   36    0
END
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3D PDB for HMDB0250144 (Chlorthal-dimethyl)

COMPND    HMDB0250144
HETATM    1  C1  UNL     1       5.129   0.557  -0.087  1.00  0.00           C  
HETATM    2  O1  UNL     1       3.715   0.654  -0.167  1.00  0.00           O  
HETATM    3  C2  UNL     1       2.857  -0.312   0.272  1.00  0.00           C  
HETATM    4  O2  UNL     1       3.314  -1.360   0.782  1.00  0.00           O  
HETATM    5  C3  UNL     1       1.392  -0.146   0.158  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.833   0.979  -0.392  1.00  0.00           C  
HETATM    7 CL1  UNL     1       1.881   2.244  -0.969  1.00  0.00          CL  
HETATM    8  C5  UNL     1      -0.529   1.119  -0.491  1.00  0.00           C  
HETATM    9 CL2  UNL     1      -1.194   2.570  -1.198  1.00  0.00          CL  
HETATM   10  C6  UNL     1      -1.392   0.142  -0.047  1.00  0.00           C  
HETATM   11  C7  UNL     1      -2.840   0.280  -0.147  1.00  0.00           C  
HETATM   12  O3  UNL     1      -3.378   1.302  -0.647  1.00  0.00           O  
HETATM   13  O4  UNL     1      -3.700  -0.712   0.304  1.00  0.00           O  
HETATM   14  C8  UNL     1      -5.100  -0.567   0.201  1.00  0.00           C  
HETATM   15  C9  UNL     1      -0.838  -0.991   0.506  1.00  0.00           C  
HETATM   16 CL3  UNL     1      -1.899  -2.258   1.084  1.00  0.00          CL  
HETATM   17  C10 UNL     1       0.550  -1.135   0.608  1.00  0.00           C  
HETATM   18 CL4  UNL     1       1.228  -2.579   1.312  1.00  0.00          CL  
HETATM   19  H1  UNL     1       5.476  -0.457   0.160  1.00  0.00           H  
HETATM   20  H2  UNL     1       5.557   0.931  -1.046  1.00  0.00           H  
HETATM   21  H3  UNL     1       5.450   1.296   0.686  1.00  0.00           H  
HETATM   22  H4  UNL     1      -5.574  -1.026   1.072  1.00  0.00           H  
HETATM   23  H5  UNL     1      -5.422   0.499   0.179  1.00  0.00           H  
HETATM   24  H6  UNL     1      -5.513  -1.030  -0.720  1.00  0.00           H  
CONECT    1    2   19   20   21
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6    6   17
CONECT    6    7    8
CONECT    8    9   10   10
CONECT   10   11   15
CONECT   11   12   12   13
CONECT   13   14
CONECT   14   22   23   24
CONECT   15   16   17   17
CONECT   17   18
END
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SMILES for HMDB0250144 (Chlorthal-dimethyl)

COC(=O)C1=C(Cl)C(Cl)=C(C(=O)OC)C(Cl)=C1Cl
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INCHI for HMDB0250144 (Chlorthal-dimethyl)

InChI=1S/C10H6Cl4O4/c1-17-9(15)3-5(11)7(13)4(10(16)18-2)8(14)6(3)12/h1-2H3
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Synonyms
ValueSource
Dimethyl 2,3,5,6-tetrachloroterephthalateKegg
Dimethyl 2,3,5,6-tetrachloroterephthalic acidGenerator
Dimethyl 2,3,5,6-tetrachloro-terephthalateMeSH
DCPAMeSH
DacthalMeSH
Chlorthal-dimethylKEGG
Dimethyl 2,3,5,6-tetrachlorobenzene-1,4-dicarboxylic acidGenerator
1,4-Dimethyl 2,3,5,6-tetrachlorobenzene-1,4-dicarboxylic acidGenerator
Chemical FormulaC10H6Cl4O4
Average Molecular Weight331.95
Monoisotopic Molecular Weight329.9020195
IUPAC Name1,4-dimethyl 2,3,5,6-tetrachlorobenzene-1,4-dicarboxylate
Traditional Namedacthal
CAS Registry NumberNot Available
SMILES
COC(=O)C1=C(Cl)C(Cl)=C(C(=O)OC)C(Cl)=C1Cl
InChI Identifier
InChI=1S/C10H6Cl4O4/c1-17-9(15)3-5(11)7(13)4(10(16)18-2)8(14)6(3)12/h1-2H3
InChI KeyNPOJQCVWMSKXDN-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as p-phthalate esters. These are ester derivatives of p-phthalic acids, which are based on a benzene 1,4-dicarboxylic acid skeleton.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct Parentp-Phthalate esters
Alternative Parents
Substituents
  • Para-phthalic acid ester
  • Para_phthalic_acid
  • Benzoate ester
  • Halobenzoic acid or derivatives
  • 3-halobenzoic acid or derivatives
  • 2-halobenzoic acid or derivatives
  • Benzoyl
  • Chlorobenzene
  • Halobenzene
  • Aryl chloride
  • Aryl halide
  • Dicarboxylic acid or derivatives
  • Vinylogous halide
  • Methyl ester
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Organochloride
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Organohalogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological location
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
logP3.95ALOGPS
logP4.4ChemAxon
logS-5.6ALOGPS
pKa (Strongest Basic)-6.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area52.6 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity69.33 m³·mol⁻¹ChemAxon
Polarizability28.08 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+161.33330932474
DeepCCS[M-H]-158.97530932474
DeepCCS[M-2H]-191.86130932474
DeepCCS[M+Na]+167.42730932474
AllCCS[M+H]+159.732859911
AllCCS[M+H-H2O]+156.532859911
AllCCS[M+NH4]+162.632859911
AllCCS[M+Na]+163.432859911
AllCCS[M-H]-153.632859911
AllCCS[M+Na-2H]-153.632859911
AllCCS[M+HCOO]-153.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Chlorthal-dimethylCOC(=O)C1=C(Cl)C(Cl)=C(C(=O)OC)C(Cl)=C1Cl2717.8Standard polar33892256
Chlorthal-dimethylCOC(=O)C1=C(Cl)C(Cl)=C(C(=O)OC)C(Cl)=C1Cl1996.6Standard non polar33892256
Chlorthal-dimethylCOC(=O)C1=C(Cl)C(Cl)=C(C(=O)OC)C(Cl)=C1Cl2041.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Chlorthal-dimethyl GC-MS (Non-derivatized) - 70eV, Positivesplash10-0uea-3096000000-3f9fd1b6a6c4a4800a952021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Chlorthal-dimethyl GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Chlorthal-dimethyl 45V, Positive-QTOFsplash10-0002-9030000000-7d692ee8768064024d9b2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Chlorthal-dimethyl 15V, Positive-QTOFsplash10-001j-4019000000-74995b80f9c7589d94912021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Chlorthal-dimethyl 90V, Positive-QTOFsplash10-0002-9110000000-cd328e1334fe7e0ffa5a2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Chlorthal-dimethyl 60V, Positive-QTOFsplash10-0002-9030000000-7ee1b46b58e91a5bea922021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Chlorthal-dimethyl 75V, Positive-QTOFsplash10-0002-9020000000-381565f92b7272d7c2002021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Chlorthal-dimethyl 30V, Positive-QTOFsplash10-0002-9030000000-a494611d182bfe5ac8952021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chlorthal-dimethyl 10V, Positive-QTOFsplash10-001i-0009000000-223d1a88d3acfc2f6c162016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chlorthal-dimethyl 20V, Positive-QTOFsplash10-001i-0009000000-223d1a88d3acfc2f6c162016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chlorthal-dimethyl 40V, Positive-QTOFsplash10-0uyi-0059000000-fa79a2900ad9fb9db9752016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chlorthal-dimethyl 10V, Negative-QTOFsplash10-004i-0009000000-d1e46a7ece179ec003142016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chlorthal-dimethyl 20V, Negative-QTOFsplash10-004i-0009000000-fc976bc6a92a3e6862b72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chlorthal-dimethyl 40V, Negative-QTOFsplash10-004j-0097000000-ad4282cc5056e30051542016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chlorthal-dimethyl 10V, Positive-QTOFsplash10-001i-0009000000-0d03508b0aaeeff80e0f2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chlorthal-dimethyl 20V, Positive-QTOFsplash10-001i-0019000000-8e97c65aa1960c30804d2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chlorthal-dimethyl 40V, Positive-QTOFsplash10-0f6t-0096000000-217806888c5231230c1b2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chlorthal-dimethyl 10V, Negative-QTOFsplash10-004i-0009000000-a1c6dfe75cf3d6b7d5b02021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chlorthal-dimethyl 20V, Negative-QTOFsplash10-004i-0029000000-7b42ec5ca97b40def2e32021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chlorthal-dimethyl 40V, Negative-QTOFsplash10-001i-9083000000-2ec6d739aa1fbb9f209c2021-10-12Wishart LabView Spectrum
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 IDC14744
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound2943
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 ]