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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:32:12 UTC

Update Date

2021-09-26 23:03:04 UTC

HMDB ID

HMDB0251206

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Diclofensine

Description

Diclofensine belongs to the class of organic compounds known as 4-phenyltetrahydroisoquinolines. 4-phenyltetrahydroisoquinolines are compounds containing a phenyl group attached to the C4-atom of a tetrahydroisoquinoline moiety. Based on a literature review a significant number of articles have been published on Diclofensine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Diclofensine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Diclofensine 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

HMDB0251206
     RDKit          3D
Diclofensine
 38 40  0  0  0  0  0  0  0  0999 V2000
    5.1171    1.8120   -1.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3240    0.6716   -1.1181 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0889    0.5097   -0.5510 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4571    1.4867    0.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2027    1.2365    0.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5531    0.0478    0.5576 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809   -0.9330   -0.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4205   -0.6890   -0.7235 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4404   -2.2092   -0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3243   -2.5581    0.7941 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0933   -3.7511    0.4862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1986   -1.5669    1.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7813   -0.1596    1.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8012    0.6163    0.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4668    0.1065   -0.6986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4199    0.8356   -1.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7229    2.1129   -1.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9250    3.0618   -1.8901 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.0750    2.6465    0.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4800    4.2995    0.5627 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1339    1.9201    0.7669 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2915    2.0559    0.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6980    2.7007   -1.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0811    1.5918   -1.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9405    2.4407    0.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7591    2.0509    1.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8778   -1.4829   -1.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2174   -2.2085   -1.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2157   -3.0004   -0.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2285   -3.8312   -0.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5692   -4.6839    0.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1246   -3.7098    0.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3721   -1.8153    2.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2162   -1.7443    0.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7315    0.3290    2.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2229   -0.9163   -1.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9017    0.3591   -2.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6421    2.3678    1.6173 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
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  2  0
  8  3  1  0
 21 14  1  0
 13  6  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  4 25  1  0
  5 26  1  0
  8 27  1  0
  9 28  1  0
  9 29  1  0
 11 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  0
 12 34  1  0
 13 35  1  0
 15 36  1  0
 16 37  1  0
 21 38  1  0
M  END


  Mrv1652309112110322D          

 21 23  0  0  0  0            999 V2000
   -1.4289    0.0000    0.0000 C   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
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    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
    0.7145   -0.4125    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
    1.4289   -0.0000    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
    2.1434   -1.2375    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
    2.8579   -0.0000    0.0000 O   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
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  5 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
 16 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251206

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC2=C(C=C1)C(CN(C)C2)C1=CC(Cl)=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H17Cl2NO/c1-20-9-12-7-13(21-2)4-5-14(12)15(10-20)11-3-6-16(18)17(19)8-11/h3-8,15H,9-10H2,1-2H3

> <INCHI_KEY>
ZJDCGVDEEHWEIG-UHFFFAOYSA-N

> <FORMULA>
C17H17Cl2NO

> <MOLECULAR_WEIGHT>
322.23

> <EXACT_MASS>
321.0687196

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
33.56600771940388

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(3,4-dichlorophenyl)-7-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinoline

> <ALOGPS_LOGP>
4.97

> <JCHEM_LOGP>
4.503725975333333

> <ALOGPS_LOGS>
-4.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.552260279858534

> <JCHEM_POLAR_SURFACE_AREA>
12.47

> <JCHEM_REFRACTIVITY>
88.5497

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.97e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diclofensine

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0251206
     RDKit          3D
Diclofensine
 38 40  0  0  0  0  0  0  0  0999 V2000
    5.1171    1.8120   -1.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3240    0.6716   -1.1181 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0889    0.5097   -0.5510 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4571    1.4867    0.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2027    1.2365    0.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5531    0.0478    0.5576 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809   -0.9330   -0.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4205   -0.6890   -0.7235 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4404   -2.2092   -0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3243   -2.5581    0.7941 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0933   -3.7511    0.4862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1986   -1.5669    1.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7813   -0.1596    1.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8012    0.6163    0.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4668    0.1065   -0.6986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4199    0.8356   -1.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7229    2.1129   -1.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9250    3.0618   -1.8901 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.0750    2.6465    0.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4800    4.2995    0.5627 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1339    1.9201    0.7669 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2915    2.0559    0.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6980    2.7007   -1.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0811    1.5918   -1.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9405    2.4407    0.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7591    2.0509    1.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8778   -1.4829   -1.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2174   -2.2085   -1.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2157   -3.0004   -0.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2285   -3.8312   -0.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5692   -4.6839    0.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1246   -3.7098    0.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3721   -1.8153    2.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2162   -1.7443    0.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7315    0.3290    2.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2229   -0.9163   -1.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9017    0.3591   -2.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6421    2.3678    1.6173 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
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  2  0
  8  3  1  0
 21 14  1  0
 13  6  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  4 25  1  0
  5 26  1  0
  8 27  1  0
  9 28  1  0
  9 29  1  0
 11 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  0
 12 34  1  0
 13 35  1  0
 15 36  1  0
 16 37  1  0
 21 38  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -1.334  -0.770   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -3.080   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       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       5.335  -0.000   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   20 Cl   UNK     0       0.000  -9.240   0.000  0.00  0.00          Cl+0
HETATM   21 Cl   UNK     0       2.667  -7.700   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   14                                                  
CONECT    5    4    6   11                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6    2                                                       
CONECT    8    6    9                                                       
CONECT    9    8   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10    5                                                       
CONECT   12    9   13                                                       
CONECT   13   12                                                            
CONECT   14    4   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18   14                                                       
CONECT   20   17                                                            
CONECT   21   16                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   46    0
END

COMPND    HMDB0251206
HETATM    1  C1  UNL     1       5.117   1.812  -1.035  1.00  0.00           C  
HETATM    2  O1  UNL     1       4.324   0.672  -1.118  1.00  0.00           O  
HETATM    3  C2  UNL     1       3.089   0.510  -0.551  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.457   1.487   0.196  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.203   1.236   0.736  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.553   0.048   0.558  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.181  -0.933  -0.189  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.421  -0.689  -0.724  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.440  -2.209  -0.358  1.00  0.00           C  
HETATM   10  N1  UNL     1      -0.324  -2.558   0.794  1.00  0.00           N  
HETATM   11  C9  UNL     1      -1.093  -3.751   0.486  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.199  -1.567   1.305  1.00  0.00           C  
HETATM   13  C11 UNL     1      -0.781  -0.160   1.156  1.00  0.00           C  
HETATM   14  C12 UNL     1      -1.801   0.616   0.396  1.00  0.00           C  
HETATM   15  C13 UNL     1      -2.467   0.106  -0.699  1.00  0.00           C  
HETATM   16  C14 UNL     1      -3.420   0.836  -1.406  1.00  0.00           C  
HETATM   17  C15 UNL     1      -3.723   2.113  -1.015  1.00  0.00           C  
HETATM   18 CL1  UNL     1      -4.925   3.062  -1.890  1.00  0.00          CL  
HETATM   19  C16 UNL     1      -3.075   2.647   0.072  1.00  0.00           C  
HETATM   20 CL2  UNL     1      -3.480   4.300   0.563  1.00  0.00          CL  
HETATM   21  C17 UNL     1      -2.134   1.920   0.767  1.00  0.00           C  
HETATM   22  H1  UNL     1       5.291   2.056   0.038  1.00  0.00           H  
HETATM   23  H2  UNL     1       4.698   2.701  -1.524  1.00  0.00           H  
HETATM   24  H3  UNL     1       6.081   1.592  -1.560  1.00  0.00           H  
HETATM   25  H4  UNL     1       2.941   2.441   0.359  1.00  0.00           H  
HETATM   26  H5  UNL     1       0.759   2.051   1.316  1.00  0.00           H  
HETATM   27  H6  UNL     1       2.878  -1.483  -1.302  1.00  0.00           H  
HETATM   28  H7  UNL     1      -0.217  -2.209  -1.253  1.00  0.00           H  
HETATM   29  H8  UNL     1       1.216  -3.000  -0.498  1.00  0.00           H  
HETATM   30  H9  UNL     1      -1.229  -3.831  -0.632  1.00  0.00           H  
HETATM   31  H10 UNL     1      -0.569  -4.684   0.778  1.00  0.00           H  
HETATM   32  H11 UNL     1      -2.125  -3.710   0.895  1.00  0.00           H  
HETATM   33  H12 UNL     1      -1.372  -1.815   2.395  1.00  0.00           H  
HETATM   34  H13 UNL     1      -2.216  -1.744   0.847  1.00  0.00           H  
HETATM   35  H14 UNL     1      -0.731   0.329   2.174  1.00  0.00           H  
HETATM   36  H15 UNL     1      -2.223  -0.916  -1.011  1.00  0.00           H  
HETATM   37  H16 UNL     1      -3.902   0.359  -2.262  1.00  0.00           H  
HETATM   38  H17 UNL     1      -1.642   2.368   1.617  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3
CONECT    3    4    4    8
CONECT    4    5   25
CONECT    5    6    6   26
CONECT    6    7   13
CONECT    7    8    8    9
CONECT    8   27
CONECT    9   10   28   29
CONECT   10   11   12
CONECT   11   30   31   32
CONECT   12   13   33   34
CONECT   13   14   35
CONECT   14   15   15   21
CONECT   15   16   36
CONECT   16   17   17   37
CONECT   17   18   19
CONECT   19   20   21   21
CONECT   21   38
END

HMDB0251206
     RDKit          3D
Diclofensine
 38 40  0  0  0  0  0  0  0  0999 V2000
    5.1171    1.8120   -1.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3240    0.6716   -1.1181 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0889    0.5097   -0.5510 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4571    1.4867    0.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2027    1.2365    0.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5531    0.0478    0.5576 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809   -0.9330   -0.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4205   -0.6890   -0.7235 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4404   -2.2092   -0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3243   -2.5581    0.7941 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0933   -3.7511    0.4862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1986   -1.5669    1.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7813   -0.1596    1.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8012    0.6163    0.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4668    0.1065   -0.6986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4199    0.8356   -1.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7229    2.1129   -1.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9250    3.0618   -1.8901 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.0750    2.6465    0.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4800    4.2995    0.5627 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1339    1.9201    0.7669 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2915    2.0559    0.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6980    2.7007   -1.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0811    1.5918   -1.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9405    2.4407    0.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7591    2.0509    1.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8778   -1.4829   -1.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2174   -2.2085   -1.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2157   -3.0004   -0.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2285   -3.8312   -0.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5692   -4.6839    0.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1246   -3.7098    0.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3721   -1.8153    2.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2162   -1.7443    0.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7315    0.3290    2.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2229   -0.9163   -1.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9017    0.3591   -2.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6421    2.3678    1.6173 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
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  2  0
  8  3  1  0
 21 14  1  0
 13  6  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  4 25  1  0
  5 26  1  0
  8 27  1  0
  9 28  1  0
  9 29  1  0
 11 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  0
 12 34  1  0
 13 35  1  0
 15 36  1  0
 16 37  1  0
 21 38  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Diclofensine hydrochloride	HMDB

Chemical Formula

C₁₇H₁₇Cl₂NO

Average Molecular Weight

322.23

Monoisotopic Molecular Weight

321.0687196

IUPAC Name

4-(3,4-dichlorophenyl)-7-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinoline

Traditional Name

diclofensine

CAS Registry Number

Not Available

SMILES

COC1=CC2=C(C=C1)C(CN(C)C2)C1=CC(Cl)=C(Cl)C=C1

InChI Identifier

InChI=1S/C17H17Cl2NO/c1-20-9-12-7-13(21-2)4-5-14(12)15(10-20)11-3-6-16(18)17(19)8-11/h3-8,15H,9-10H2,1-2H3

InChI Key

ZJDCGVDEEHWEIG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 4-phenyltetrahydroisoquinolines. 4-Phenyltetrahydroisoquinolines are compounds containing a phenyl group attached to the C4-atom of a tetrahydroisoquinoline moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Tetrahydroisoquinolines

Sub Class

4-phenyltetrahydroisoquinolines

Direct Parent

4-phenyltetrahydroisoquinolines

Alternative Parents

Substituents

4-phenyltetrahydroisoquinoline
Anisole
1,2-dichlorobenzene
Alkyl aryl ether
Chlorobenzene
Aralkylamine
Halobenzene
Aryl chloride
Aryl halide
Monocyclic benzene moiety
Benzenoid
Tertiary amine
Tertiary aliphatic amine
Ether
Azacycle
Organochloride
Organohalogen compound
Organopnictogen compound
Hydrocarbon derivative
Amine
Organic oxygen compound
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (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	4.97	ALOGPS
logP	4.5	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Basic)	7.55	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	12.47 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	88.55 m³·mol⁻¹	ChemAxon
Polarizability	33.57 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	176.146	30932474
DeepCCS	[M-H]-	173.788	30932474
DeepCCS	[M-2H]-	207.054	30932474
DeepCCS	[M+Na]+	182.281	30932474
AllCCS	[M+H]+	171.0	32859911
AllCCS	[M+H-H2O]+	167.6	32859911
AllCCS	[M+NH4]+	174.2	32859911
AllCCS	[M+Na]+	175.2	32859911
AllCCS	[M-H]-	171.6	32859911
AllCCS	[M+Na-2H]-	171.0	32859911
AllCCS	[M+HCOO]-	170.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Diclofensine	COC1=CC2=C(C=C1)C(CN(C)C2)C1=CC(Cl)=C(Cl)C=C1	3329.1	Standard polar	33892256
Diclofensine	COC1=CC2=C(C=C1)C(CN(C)C2)C1=CC(Cl)=C(Cl)C=C1	2451.9	Standard non polar	33892256
Diclofensine	COC1=CC2=C(C=C1)C(CN(C)C2)C1=CC(Cl)=C(Cl)C=C1	2505.3	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 - Diclofensine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a6r-0495000000-2d7dc9533b66e70c04c0	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diclofensine 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 - Diclofensine 10V, Positive-QTOF	splash10-00di-0009000000-54cf57e114de6df8f047	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diclofensine 20V, Positive-QTOF	splash10-00fr-0296000000-cf53daf47eeb86948495	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diclofensine 40V, Positive-QTOF	splash10-002g-0491000000-be1448231845ca6548f0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diclofensine 10V, Negative-QTOF	splash10-00di-0009000000-76abc255ad7076d6d1ba	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diclofensine 20V, Negative-QTOF	splash10-00di-0019000000-47d6fe12e58cbf9f7c13	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diclofensine 40V, Negative-QTOF	splash10-00nr-3094000000-aa8a1b74706b4b586fb6	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

62103

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Diclofensine

METLIN ID

Not Available

PubChem Compound

68871

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 Diclofensine (HMDB0251206)

MOL for HMDB0251206 (Diclofensine)

3D MOL for HMDB0251206 (Diclofensine)

3D SDF for HMDB0251206 (Diclofensine)

3D-SDF for HMDB0251206 (Diclofensine)

PDB for HMDB0251206 (Diclofensine)

3D PDB for HMDB0251206 (Diclofensine)

SMILES for HMDB0251206 (Diclofensine)

INCHI for HMDB0251206 (Diclofensine)

Structure for HMDB0251206 (Diclofensine)

3D Structure for HMDB0251206 (Diclofensine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra