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Showing metabocard for 3,5-Dichloro-4-hydroxy-2-methoxy-6-methylbenzoic acid (HMDB0033822)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:35:46 UTC
Update Date2022-03-07 02:53:52 UTC
HMDB IDHMDB0033822
Secondary Accession Numbers
  • HMDB33822
Metabolite Identification
Common Name3,5-Dichloro-4-hydroxy-2-methoxy-6-methylbenzoic acid
Description3,5-Dichloro-4-hydroxy-2-methoxy-6-methylbenzoic acid belongs to the class of organic compounds known as o-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 2 of the benzene ring is replaced by a methoxy group. Based on a literature review very few articles have been published on 3,5-Dichloro-4-hydroxy-2-methoxy-6-methylbenzoic acid.
Structure
Data?1563862466
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0033822 (3,5-Dichloro-4-hydroxy-2-methoxy-6-methylbenzoic acid)


  Mrv0541 05061307232D          

 15 15  0  0  0  0            999 V2000
    2.1434    1.2375    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 Cl  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
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    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
  3  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  7  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  4  1  0  0  0  0
  8  6  2  0  0  0  0
  9  4  1  0  0  0  0
 10  5  1  0  0  0  0
 11  6  1  0  0  0  0
 12  7  1  0  0  0  0
 13  9  2  0  0  0  0
 14  9  1  0  0  0  0
 15  2  1  0  0  0  0
 15  8  1  0  0  0  0
M  END
Download

3D MOL for HMDB0033822 (3,5-Dichloro-4-hydroxy-2-methoxy-6-methylbenzoic acid)

HMDB0033822
     RDKit          3D
3,5-Dichloro-4-hydroxy-2-methoxy-6-methylbenzoic acid
 23 23  0  0  0  0  0  0  0  0999 V2000
   -1.9464    2.3733    0.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6661    1.5254   -0.5277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4696    0.8250   -0.4809 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6840    1.3742   -1.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6928    2.9574   -1.7524 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8687    0.6709   -0.9580 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0321    1.2250   -1.4908 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9386   -0.5758   -0.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4093   -1.5147   -0.2966 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7914   -1.1422    0.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7647   -2.4812    0.7771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4040   -0.4296    0.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204   -0.9842    0.6366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0141   -0.8380    1.8099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4380   -1.7532   -0.2091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0174    2.6523    1.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6211    1.8595    1.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4277    3.3169    0.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9170    0.7378   -1.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7806   -2.8490    1.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2282   -2.4214    1.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1832   -3.1994    0.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6660   -1.3289   -1.1048 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
  4  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 12  3  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  7 19  1  0
 11 20  1  0
 11 21  1  0
 11 22  1  0
 15 23  1  0
M  END
Download

3D SDF for HMDB0033822 (3,5-Dichloro-4-hydroxy-2-methoxy-6-methylbenzoic acid)


  Mrv0541 05061307232D          

 15 15  0  0  0  0            999 V2000
    2.1434    1.2375    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 Cl  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
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    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
  3  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  7  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  4  1  0  0  0  0
  8  6  2  0  0  0  0
  9  4  1  0  0  0  0
 10  5  1  0  0  0  0
 11  6  1  0  0  0  0
 12  7  1  0  0  0  0
 13  9  2  0  0  0  0
 14  9  1  0  0  0  0
 15  2  1  0  0  0  0
 15  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033822

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(Cl)C(O)=C(Cl)C(C)=C1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H8Cl2O4/c1-3-4(9(13)14)8(15-2)6(11)7(12)5(3)10/h12H,1-2H3,(H,13,14)

> <INCHI_KEY>
OWBYFBKXWVZEQW-UHFFFAOYSA-N

> <FORMULA>
C9H8Cl2O4

> <MOLECULAR_WEIGHT>
251.063

> <EXACT_MASS>
249.979964158

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
22.00130636774627

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,5-dichloro-4-hydroxy-2-methoxy-6-methylbenzoic acid

> <ALOGPS_LOGP>
3.33

> <JCHEM_LOGP>
2.8911028786666666

> <ALOGPS_LOGS>
-2.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.915029633335151

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5941517753804684

> <JCHEM_PKA_STRONGEST_BASIC>
-4.954471235191318

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
56.4091

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.74e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5-dichloro-4-hydroxy-2-methoxy-6-methylbenzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0033822 (3,5-Dichloro-4-hydroxy-2-methoxy-6-methylbenzoic acid)

HMDB0033822
     RDKit          3D
3,5-Dichloro-4-hydroxy-2-methoxy-6-methylbenzoic acid
 23 23  0  0  0  0  0  0  0  0999 V2000
   -1.9464    2.3733    0.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6661    1.5254   -0.5277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4696    0.8250   -0.4809 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6840    1.3742   -1.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6928    2.9574   -1.7524 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8687    0.6709   -0.9580 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0321    1.2250   -1.4908 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9386   -0.5758   -0.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4093   -1.5147   -0.2966 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7914   -1.1422    0.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7647   -2.4812    0.7771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4040   -0.4296    0.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204   -0.9842    0.6366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0141   -0.8380    1.8099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4380   -1.7532   -0.2091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0174    2.6523    1.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6211    1.8595    1.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4277    3.3169    0.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9170    0.7378   -1.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7806   -2.8490    1.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2282   -2.4214    1.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1832   -3.1994    0.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6660   -1.3289   -1.1048 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
  4  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 12  3  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  7 19  1  0
 11 20  1  0
 11 21  1  0
 11 22  1  0
 15 23  1  0
M  END
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PDB for HMDB0033822 (3,5-Dichloro-4-hydroxy-2-methoxy-6-methylbenzoic acid)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667   1.540   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       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   10 Cl   UNK     0       4.001  -0.770   0.000  0.00  0.00          Cl+0
HETATM   11 Cl   UNK     0      -1.334  -0.770   0.000  0.00  0.00          Cl+0
HETATM   12  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   15                                                            
CONECT    3    1    4    5                                                  
CONECT    4    3    8    9                                                  
CONECT    5    3    7   10                                                  
CONECT    6    7    8   11                                                  
CONECT    7    5    6   12                                                  
CONECT    8    4    6   15                                                  
CONECT    9    4   13   14                                                  
CONECT   10    5                                                            
CONECT   11    6                                                            
CONECT   12    7                                                            
CONECT   13    9                                                            
CONECT   14    9                                                            
CONECT   15    2    8                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END
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3D PDB for HMDB0033822 (3,5-Dichloro-4-hydroxy-2-methoxy-6-methylbenzoic acid)

COMPND    HMDB0033822
HETATM    1  C1  UNL     1      -1.946   2.373   0.580  1.00  0.00           C  
HETATM    2  O1  UNL     1      -1.666   1.525  -0.528  1.00  0.00           O  
HETATM    3  C2  UNL     1      -0.470   0.825  -0.481  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.684   1.374  -1.009  1.00  0.00           C  
HETATM    5 CL1  UNL     1       0.693   2.957  -1.752  1.00  0.00          CL  
HETATM    6  C4  UNL     1       1.869   0.671  -0.958  1.00  0.00           C  
HETATM    7  O2  UNL     1       3.032   1.225  -1.491  1.00  0.00           O  
HETATM    8  C5  UNL     1       1.939  -0.576  -0.391  1.00  0.00           C  
HETATM    9 CL2  UNL     1       3.409  -1.515  -0.297  1.00  0.00          CL  
HETATM   10  C6  UNL     1       0.791  -1.142   0.144  1.00  0.00           C  
HETATM   11  C7  UNL     1       0.765  -2.481   0.777  1.00  0.00           C  
HETATM   12  C8  UNL     1      -0.404  -0.430   0.091  1.00  0.00           C  
HETATM   13  C9  UNL     1      -1.620  -0.984   0.637  1.00  0.00           C  
HETATM   14  O3  UNL     1      -2.014  -0.838   1.810  1.00  0.00           O  
HETATM   15  O4  UNL     1      -2.438  -1.753  -0.209  1.00  0.00           O  
HETATM   16  H1  UNL     1      -1.017   2.652   1.124  1.00  0.00           H  
HETATM   17  H2  UNL     1      -2.621   1.860   1.299  1.00  0.00           H  
HETATM   18  H3  UNL     1      -2.428   3.317   0.274  1.00  0.00           H  
HETATM   19  H4  UNL     1       3.917   0.738  -1.471  1.00  0.00           H  
HETATM   20  H5  UNL     1       1.781  -2.849   1.027  1.00  0.00           H  
HETATM   21  H6  UNL     1       0.228  -2.421   1.768  1.00  0.00           H  
HETATM   22  H7  UNL     1       0.183  -3.199   0.161  1.00  0.00           H  
HETATM   23  H8  UNL     1      -2.666  -1.329  -1.105  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3
CONECT    3    4    4   12
CONECT    4    5    6
CONECT    6    7    8    8
CONECT    7   19
CONECT    8    9   10
CONECT   10   11   12   12
CONECT   11   20   21   22
CONECT   12   13
CONECT   13   14   14   15
CONECT   15   23
END
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SMILES for HMDB0033822 (3,5-Dichloro-4-hydroxy-2-methoxy-6-methylbenzoic acid)

COC1=C(Cl)C(O)=C(Cl)C(C)=C1C(O)=O
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INCHI for HMDB0033822 (3,5-Dichloro-4-hydroxy-2-methoxy-6-methylbenzoic acid)

InChI=1S/C9H8Cl2O4/c1-3-4(9(13)14)8(15-2)6(11)7(12)5(3)10/h12H,1-2H3,(H,13,14)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
3,5-Dichloro-4-hydroxy-2-methoxy-6-methylbenzoateGenerator
Dichloroisoeverninic acidHMDB
Chemical FormulaC9H8Cl2O4
Average Molecular Weight251.063
Monoisotopic Molecular Weight249.979964158
IUPAC Name3,5-dichloro-4-hydroxy-2-methoxy-6-methylbenzoic acid
Traditional Name3,5-dichloro-4-hydroxy-2-methoxy-6-methylbenzoic acid
CAS Registry Number4101-80-8
SMILES
COC1=C(Cl)C(O)=C(Cl)C(C)=C1C(O)=O
InChI Identifier
InChI=1S/C9H8Cl2O4/c1-3-4(9(13)14)8(15-2)6(11)7(12)5(3)10/h12H,1-2H3,(H,13,14)
InChI KeyOWBYFBKXWVZEQW-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as o-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 2 of the benzene ring is replaced by a methoxy group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentO-methoxybenzoic acids and derivatives
Alternative Parents
Substituents
  • O-methoxybenzoic acid or derivatives
  • 3,5-dichlorobenzoic acid
  • Methoxyphenol
  • Hydroxybenzoic acid
  • 3-halobenzoic acid or derivatives
  • Halobenzoic acid or derivatives
  • 3-halobenzoic acid
  • Halobenzoic acid
  • Benzoic acid
  • Phenoxy compound
  • 1,3-dichlorobenzene
  • Anisole
  • Phenol ether
  • M-cresol
  • 2-chlorophenol
  • 2-halophenol
  • Methoxybenzene
  • Benzoyl
  • Alkyl aryl ether
  • Chlorobenzene
  • Toluene
  • Phenol
  • Halobenzene
  • Aryl chloride
  • Aryl halide
  • Ether
  • Carboxylic acid
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organooxygen compound
  • Organochloride
  • Organohalogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
Role
Biological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point129 - 130 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.37 g/LALOGPS
logP3.33ALOGPS
logP2.89ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)3.59ChemAxon
pKa (Strongest Basic)-5ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.76 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity56.41 m³·mol⁻¹ChemAxon
Polarizability22 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]+148.38630932474
DeepCCS[M-H]-146.02830932474
DeepCCS[M-2H]-180.29430932474
DeepCCS[M+Na]+155.67430932474
AllCCS[M+H]+147.832859911
AllCCS[M+H-H2O]+144.032859911
AllCCS[M+NH4]+151.232859911
AllCCS[M+Na]+152.232859911
AllCCS[M-H]-142.232859911
AllCCS[M+Na-2H]-142.632859911
AllCCS[M+HCOO]-143.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3,5-Dichloro-4-hydroxy-2-methoxy-6-methylbenzoic acidCOC1=C(Cl)C(O)=C(Cl)C(C)=C1C(O)=O2895.0Standard polar33892256
3,5-Dichloro-4-hydroxy-2-methoxy-6-methylbenzoic acidCOC1=C(Cl)C(O)=C(Cl)C(C)=C1C(O)=O1943.1Standard non polar33892256
3,5-Dichloro-4-hydroxy-2-methoxy-6-methylbenzoic acidCOC1=C(Cl)C(O)=C(Cl)C(C)=C1C(O)=O1921.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3,5-Dichloro-4-hydroxy-2-methoxy-6-methylbenzoic acid,1TMS,isomer #1COC1=C(Cl)C(O[Si](C)(C)C)=C(Cl)C(C)=C1C(=O)O1944.9Semi standard non polar33892256
3,5-Dichloro-4-hydroxy-2-methoxy-6-methylbenzoic acid,1TMS,isomer #2COC1=C(Cl)C(O)=C(Cl)C(C)=C1C(=O)O[Si](C)(C)C1945.4Semi standard non polar33892256
3,5-Dichloro-4-hydroxy-2-methoxy-6-methylbenzoic acid,2TMS,isomer #1COC1=C(Cl)C(O[Si](C)(C)C)=C(Cl)C(C)=C1C(=O)O[Si](C)(C)C1998.4Semi standard non polar33892256
3,5-Dichloro-4-hydroxy-2-methoxy-6-methylbenzoic acid,1TBDMS,isomer #1COC1=C(Cl)C(O[Si](C)(C)C(C)(C)C)=C(Cl)C(C)=C1C(=O)O2190.4Semi standard non polar33892256
3,5-Dichloro-4-hydroxy-2-methoxy-6-methylbenzoic acid,1TBDMS,isomer #2COC1=C(Cl)C(O)=C(Cl)C(C)=C1C(=O)O[Si](C)(C)C(C)(C)C2190.2Semi standard non polar33892256
3,5-Dichloro-4-hydroxy-2-methoxy-6-methylbenzoic acid,2TBDMS,isomer #1COC1=C(Cl)C(O[Si](C)(C)C(C)(C)C)=C(Cl)C(C)=C1C(=O)O[Si](C)(C)C(C)(C)C2545.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3,5-Dichloro-4-hydroxy-2-methoxy-6-methylbenzoic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-001j-1090000000-5f8468e78ffb3e65e1772017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3,5-Dichloro-4-hydroxy-2-methoxy-6-methylbenzoic acid GC-MS (2 TMS) - 70eV, Positivesplash10-00fr-7009000000-727dc2c918af3fe16a1e2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3,5-Dichloro-4-hydroxy-2-methoxy-6-methylbenzoic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-Dichloro-4-hydroxy-2-methoxy-6-methylbenzoic acid 10V, Positive-QTOFsplash10-0udi-0090000000-03e93c59b2fc402156cc2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-Dichloro-4-hydroxy-2-methoxy-6-methylbenzoic acid 20V, Positive-QTOFsplash10-0f89-0090000000-b5432627749babbaf1f22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-Dichloro-4-hydroxy-2-methoxy-6-methylbenzoic acid 40V, Positive-QTOFsplash10-0zgi-0290000000-2dd8d37e99c4bbba9ed22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-Dichloro-4-hydroxy-2-methoxy-6-methylbenzoic acid 10V, Negative-QTOFsplash10-0f6t-0090000000-57803db2ed7139666c912016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-Dichloro-4-hydroxy-2-methoxy-6-methylbenzoic acid 20V, Negative-QTOFsplash10-0udi-0190000000-437379075ad34ee6e0bc2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-Dichloro-4-hydroxy-2-methoxy-6-methylbenzoic acid 40V, Negative-QTOFsplash10-0udi-1790000000-d46ddecea2d2ec1b86722016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-Dichloro-4-hydroxy-2-methoxy-6-methylbenzoic acid 10V, Negative-QTOFsplash10-0002-0090000000-b7cf1a6bcd405d8a96082021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-Dichloro-4-hydroxy-2-methoxy-6-methylbenzoic acid 20V, Negative-QTOFsplash10-0udj-0090000000-4f7b8ee1ec3de2a698032021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-Dichloro-4-hydroxy-2-methoxy-6-methylbenzoic acid 40V, Negative-QTOFsplash10-0a4i-9110000000-9681e2605c6fb27ec4d42021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-Dichloro-4-hydroxy-2-methoxy-6-methylbenzoic acid 10V, Positive-QTOFsplash10-0udi-0090000000-12cb549ee35fefa6fe602021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-Dichloro-4-hydroxy-2-methoxy-6-methylbenzoic acid 20V, Positive-QTOFsplash10-001i-0090000000-c07f9f869f9b207b43d52021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-Dichloro-4-hydroxy-2-methoxy-6-methylbenzoic acid 40V, Positive-QTOFsplash10-01q9-4950000000-ca7b8a3a7d0df64739c32021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB011987
KNApSAcK IDNot Available
Chemspider ID10311534
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound21724963
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. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .