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Showing metabocard for 2,6-Dichloroindophenol (HMDB0245514)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:34:41 UTC
Update Date2021-09-26 22:54:01 UTC
HMDB IDHMDB0245514
Secondary Accession NumbersNone
Metabolite Identification
Common Name2,6-Dichloroindophenol
Description2,6-Dichloroindophenol, also known as dichlorophenol indophenol or reagent, tillmans, belongs to the class of organic compounds known as dichlorobenzenes. Dichlorobenzenes are compounds containing a benzene with exactly two chlorine atoms attached to it. Based on a literature review a significant number of articles have been published on 2,6-Dichloroindophenol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2,6-dichloroindophenol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2,6-Dichloroindophenol 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 HMDB0245514 (2,6-Dichloroindophenol)


  Mrv1652309112100342D          

 17 18  0  0  0  0            999 V2000
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    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
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 13 15  1  0  0  0  0
 12 16  1  0  0  0  0
 11 17  1  0  0  0  0
M  END
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3D MOL for HMDB0245514 (2,6-Dichloroindophenol)

HMDB0245514
     RDKit          3D
2,6-Dichloroindophenol
 24 25  0  0  0  0  0  0  0  0999 V2000
   -5.1039    0.4542    0.7152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9547    0.1853    0.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7518    0.6163    1.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5381    0.3177    0.5942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3609   -0.4514   -0.6182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2265   -0.7838   -1.1141 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0078   -0.4237   -0.5114 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3077    0.9059   -0.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5028    1.2680    0.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9103    2.9596    0.5473 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3982    0.2928    0.6567 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6212    0.6195    1.2525 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0808   -1.0312    0.4452 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1851   -2.3134    0.9109 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8882   -1.4167   -0.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5694   -0.8832   -1.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7862   -0.5993   -0.9169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9017    1.1991    1.9528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6680    0.6499    1.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6160    1.6973   -0.6002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8301    1.6013    1.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6447   -2.4749   -0.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4587   -1.4590   -2.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6731   -0.9302   -1.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
  5 16  1  0
 16 17  2  0
 17  2  1  0
 15  7  1  0
  3 18  1  0
  4 19  1  0
  8 20  1  0
 12 21  1  0
 15 22  1  0
 16 23  1  0
 17 24  1  0
M  END
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3D SDF for HMDB0245514 (2,6-Dichloroindophenol)


  Mrv1652309112100342D          

 17 18  0  0  0  0            999 V2000
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    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
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 13 15  1  0  0  0  0
 12 16  1  0  0  0  0
 11 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245514

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=C(Cl)C=C(C=C1Cl)N=C1C=CC(=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H7Cl2NO2/c13-10-5-8(6-11(14)12(10)17)15-7-1-3-9(16)4-2-7/h1-6,17H

> <INCHI_KEY>
FBWADIKARMIWNM-UHFFFAOYSA-N

> <FORMULA>
C12H7Cl2NO2

> <MOLECULAR_WEIGHT>
268.09

> <EXACT_MASS>
266.9853839

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
25.10799074171993

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(3,5-dichloro-4-hydroxyphenyl)imino]cyclohexa-2,5-dien-1-one

> <ALOGPS_LOGP>
3.43

> <JCHEM_LOGP>
4.090396410333333

> <ALOGPS_LOGS>
-4.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.915061467851989

> <JCHEM_PKA_STRONGEST_BASIC>
3.863245066444353

> <JCHEM_POLAR_SURFACE_AREA>
49.66

> <JCHEM_REFRACTIVITY>
71.3649

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dichlorophenolindophenol

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0245514 (2,6-Dichloroindophenol)

HMDB0245514
     RDKit          3D
2,6-Dichloroindophenol
 24 25  0  0  0  0  0  0  0  0999 V2000
   -5.1039    0.4542    0.7152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9547    0.1853    0.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7518    0.6163    1.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5381    0.3177    0.5942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3609   -0.4514   -0.6182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2265   -0.7838   -1.1141 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0078   -0.4237   -0.5114 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3077    0.9059   -0.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5028    1.2680    0.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9103    2.9596    0.5473 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3982    0.2928    0.6567 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6212    0.6195    1.2525 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0808   -1.0312    0.4452 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1851   -2.3134    0.9109 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8882   -1.4167   -0.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5694   -0.8832   -1.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7862   -0.5993   -0.9169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9017    1.1991    1.9528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6680    0.6499    1.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6160    1.6973   -0.6002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8301    1.6013    1.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6447   -2.4749   -0.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4587   -1.4590   -2.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6731   -0.9302   -1.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
  5 16  1  0
 16 17  2  0
 17  2  1  0
 15  7  1  0
  3 18  1  0
  4 19  1  0
  8 20  1  0
 12 21  1  0
 15 22  1  0
 16 23  1  0
 17 24  1  0
M  END
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PDB for HMDB0245514 (2,6-Dichloroindophenol)

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       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       4.001  -0.770   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   15 Cl   UNK     0       9.336  -0.770   0.000  0.00  0.00          Cl+0
HETATM   16  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   17 Cl   UNK     0       6.668   3.850   0.000  0.00  0.00          Cl+0
CONECT    1    2    7                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    1    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   17                                                  
CONECT   12   11   13   16                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13    9                                                       
CONECT   15   13                                                            
CONECT   16   12                                                            
CONECT   17   11                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   36    0
END
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3D PDB for HMDB0245514 (2,6-Dichloroindophenol)

COMPND    HMDB0245514
HETATM    1  O1  UNL     1      -5.104   0.454   0.715  1.00  0.00           O  
HETATM    2  C1  UNL     1      -3.955   0.185   0.320  1.00  0.00           C  
HETATM    3  C2  UNL     1      -2.752   0.616   1.034  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.538   0.318   0.594  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.361  -0.451  -0.618  1.00  0.00           C  
HETATM    6  N1  UNL     1      -0.226  -0.784  -1.114  1.00  0.00           N  
HETATM    7  C5  UNL     1       1.008  -0.424  -0.511  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.308   0.906  -0.308  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.503   1.268   0.276  1.00  0.00           C  
HETATM   10 CL1  UNL     1       2.910   2.960   0.547  1.00  0.00          CL  
HETATM   11  C8  UNL     1       3.398   0.293   0.657  1.00  0.00           C  
HETATM   12  O2  UNL     1       4.621   0.620   1.252  1.00  0.00           O  
HETATM   13  C9  UNL     1       3.081  -1.031   0.445  1.00  0.00           C  
HETATM   14 CL2  UNL     1       4.185  -2.313   0.911  1.00  0.00          CL  
HETATM   15  C10 UNL     1       1.888  -1.417  -0.139  1.00  0.00           C  
HETATM   16  C11 UNL     1      -2.569  -0.883  -1.334  1.00  0.00           C  
HETATM   17  C12 UNL     1      -3.786  -0.599  -0.917  1.00  0.00           C  
HETATM   18  H1  UNL     1      -2.902   1.199   1.953  1.00  0.00           H  
HETATM   19  H2  UNL     1      -0.668   0.650   1.143  1.00  0.00           H  
HETATM   20  H3  UNL     1       0.616   1.697  -0.600  1.00  0.00           H  
HETATM   21  H4  UNL     1       4.830   1.601   1.397  1.00  0.00           H  
HETATM   22  H5  UNL     1       1.645  -2.475  -0.303  1.00  0.00           H  
HETATM   23  H6  UNL     1      -2.459  -1.459  -2.242  1.00  0.00           H  
HETATM   24  H7  UNL     1      -4.673  -0.930  -1.464  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   17
CONECT    3    4    4   18
CONECT    4    5   19
CONECT    5    6    6   16
CONECT    6    7
CONECT    7    8    8   15
CONECT    8    9   20
CONECT    9   10   11   11
CONECT   11   12   13
CONECT   12   21
CONECT   13   14   15   15
CONECT   15   22
CONECT   16   17   17   23
CONECT   17   24
END
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SMILES for HMDB0245514 (2,6-Dichloroindophenol)

OC1=C(Cl)C=C(C=C1Cl)N=C1C=CC(=O)C=C1
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INCHI for HMDB0245514 (2,6-Dichloroindophenol)

InChI=1S/C12H7Cl2NO2/c13-10-5-8(6-11(14)12(10)17)15-7-1-3-9(16)4-2-7/h1-6,17H
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Synonyms
ValueSource
2,6 Dichlorobenzenoneindophenol dyeHMDB
2,6 DichloroindophenolHMDB
2,6 DichlorophenolindophenolHMDB
2,6-Dichlorobenzenoneindophenol dyeHMDB
2,6-Dichloroindophenol, sodiumHMDB
2,6-DichlorophenolindophenolHMDB
Dichloroindophenol, 2,6HMDB
Dichlorophenol indophenolHMDB
DichlorophenolindophenolHMDB
Dye, 2,6-dichlorobenzenoneindophenolHMDB
Indophenol, dichlorophenolHMDB
Reagent, tillmansHMDB
Reagent, tillmans'HMDB
Sodium 2,6 dichloroindophenolHMDB
Sodium 2,6-dichloroindophenolHMDB
Tillman reagentHMDB
Tillman's reagentHMDB
Tillmans reagentHMDB
Tillmans' reagentHMDB
Chemical FormulaC12H7Cl2NO2
Average Molecular Weight268.09
Monoisotopic Molecular Weight266.9853839
IUPAC Name4-[(3,5-dichloro-4-hydroxyphenyl)imino]cyclohexa-2,5-dien-1-one
Traditional Namedichlorophenolindophenol
CAS Registry NumberNot Available
SMILES
OC1=C(Cl)C=C(C=C1Cl)N=C1C=CC(=O)C=C1
InChI Identifier
InChI=1S/C12H7Cl2NO2/c13-10-5-8(6-11(14)12(10)17)15-7-1-3-9(16)4-2-7/h1-6,17H
InChI KeyFBWADIKARMIWNM-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dichlorobenzenes. Dichlorobenzenes are compounds containing a benzene with exactly two chlorine atoms attached to it.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassHalobenzenes
Direct ParentDichlorobenzenes
Alternative Parents
Substituents
  • 1,3-dichlorobenzene
  • 2-halophenol
  • 2-chlorophenol
  • P-quinonimine
  • Quinonimine
  • Phenol
  • Aryl chloride
  • Aryl halide
  • Azomethine
  • Secondary ketimine
  • Ketimine
  • Ketone
  • Cyclic ketone
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organonitrogen compound
  • Organochloride
  • Organohalogen compound
  • Organic nitrogen compound
  • Imine
  • Hydrocarbon derivative
  • Organic oxide
  • Carbonyl group
  • Organopnictogen compound
  • Organooxygen compound
  • Organic oxygen 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
logP3.43ALOGPS
logP4.09ChemAxon
logS-4.1ALOGPS
pKa (Strongest Acidic)5.92ChemAxon
pKa (Strongest Basic)3.86ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area49.66 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity71.36 m³·mol⁻¹ChemAxon
Polarizability25.11 ųChemAxon
Number of Rings2ChemAxon
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]+156.90230932474
DeepCCS[M-H]-154.53430932474
DeepCCS[M-2H]-187.48430932474
DeepCCS[M+Na]+162.98530932474
AllCCS[M+H]+155.732859911
AllCCS[M+H-H2O]+152.032859911
AllCCS[M+NH4]+159.132859911
AllCCS[M+Na]+160.132859911
AllCCS[M-H]-152.732859911
AllCCS[M+Na-2H]-152.532859911
AllCCS[M+HCOO]-152.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2,6-DichloroindophenolOC1=C(Cl)C=C(C=C1Cl)N=C1C=CC(=O)C=C13676.1Standard polar33892256
2,6-DichloroindophenolOC1=C(Cl)C=C(C=C1Cl)N=C1C=CC(=O)C=C12414.2Standard non polar33892256
2,6-DichloroindophenolOC1=C(Cl)C=C(C=C1Cl)N=C1C=CC(=O)C=C12474.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2,6-Dichloroindophenol GC-MS (Non-derivatized) - 70eV, Positivesplash10-0173-2090000000-537f80d0fcd38e1b2d682021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,6-Dichloroindophenol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,6-Dichloroindophenol GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,6-Dichloroindophenol GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Dichloroindophenol 10V, Positive-QTOFsplash10-014i-0090000000-1fcf6f9f9762f1c22db32021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Dichloroindophenol 20V, Positive-QTOFsplash10-014i-0090000000-1fcf6f9f9762f1c22db32021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Dichloroindophenol 40V, Positive-QTOFsplash10-0ue9-0980000000-3a607991cca7dcd1eff92021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Dichloroindophenol 10V, Negative-QTOFsplash10-014i-2090000000-041ada16d364c0f40f2d2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Dichloroindophenol 20V, Negative-QTOFsplash10-001i-9010000000-d97a2a6cc56c087a32182021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Dichloroindophenol 40V, Negative-QTOFsplash10-001i-9000000000-c2fa753da65a4bac80a12021-10-12Wishart 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 ID13131
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound13726
PDB IDNot Available
ChEBI ID27451
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 ]