Showing metabocard for 2,4-Dichlorophenol (MMDBc0047651)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 15:35:59 UTC
Update Date2022-09-01 01:47:31 UTC
Metabolite IDMMDBc0047651
Metabolite Identification
Common Name2,4-Dichlorophenol
Description2,4-Dichlorophenol is a chlorinated organic chemical due to environmental exposure, that can be detected in breast milk. The free species of phenols and chlorinated organic appear to be most prevalent in milk. (PMID 16377264 ).
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f124119e830>

6-keto-Prostaglandin F1a.mol
  Mrv1652305261923562D          

  9  9  0  0  0  0            999 V2000
    0.7145    0.4125    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   -0.4125    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
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  2  9  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f124119e830>

HMDB0004811
     RDKit          3D
2,4-Dichlorophenol
 13 13  0  0  0  0  0  0  0  0999 V2000
    2.3639   -0.9650   -0.1852 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0791   -0.4228   -0.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0485   -1.2183   -0.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3257   -0.7065    0.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5202    0.6529    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1152    1.3687    0.2510 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4003    1.4556    0.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8752    0.9389    0.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2958    1.9592    0.0280 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4369   -1.9694   -0.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0864   -2.3010   -0.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2198   -1.3204    0.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5077    2.5282    0.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  8  2  1  0
  1 10  1  0
  3 11  1  0
  4 12  1  0
  7 13  1  0
M  END
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3D SDF for #<Metabolite:0x00007f124119e830>

6-keto-Prostaglandin F1a.mol
  Mrv1652305261923562D          

  9  9  0  0  0  0            999 V2000
    0.7145    0.4125    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   -0.4125    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
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  2  9  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0047651

> <DATABASE_NAME>
MIME

> <SMILES>
OC1=CC=C(Cl)C=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C6H4Cl2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H

> <INCHI_KEY>
HFZWRUODUSTPEG-UHFFFAOYSA-N

> <FORMULA>
C6H4Cl2O

> <MOLECULAR_WEIGHT>
163.001

> <EXACT_MASS>
161.963920164

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
14.18046107721101

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,4-dichlorophenol

> <ALOGPS_LOGP>
3.14

> <JCHEM_LOGP>
2.8777698469999997

> <ALOGPS_LOGS>
-1.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.440408398071951

> <JCHEM_PKA_STRONGEST_BASIC>
-7.029466957507018

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
37.6485

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.49e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4-dichlorophenol

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x00007f124119e830>

HMDB0004811
     RDKit          3D
2,4-Dichlorophenol
 13 13  0  0  0  0  0  0  0  0999 V2000
    2.3639   -0.9650   -0.1852 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0791   -0.4228   -0.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0485   -1.2183   -0.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3257   -0.7065    0.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5202    0.6529    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1152    1.3687    0.2510 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4003    1.4556    0.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8752    0.9389    0.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2958    1.9592    0.0280 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4369   -1.9694   -0.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0864   -2.3010   -0.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2198   -1.3204    0.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5077    2.5282    0.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  8  2  1  0
  1 10  1  0
  3 11  1  0
  4 12  1  0
  7 13  1  0
M  END
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PDB for #<Metabolite:0x00007f124119e830>

HEADER    PROTEIN                                 26-MAY-19   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 6-keto-Prostaglandin F1a.mol                      
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-19         0                                  
HETATM    1  C   UNK     0       1.334   0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM    8 Cl   UNK     0      -2.667  -1.540   0.000  0.00  0.00          Cl+0
HETATM    9 Cl   UNK     0       2.667  -1.540   0.000  0.00  0.00          Cl+0
CONECT    1    2    6    7                                                  
CONECT    2    1    3    9                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    1                                                            
CONECT    8    4                                                            
CONECT    9    2                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
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3D PDB for #<Metabolite:0x00007f124119e830>

COMPND    HMDB0004811
HETATM    1  O1  UNL     1       2.364  -0.965  -0.185  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.079  -0.423  -0.083  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.048  -1.218  -0.085  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.326  -0.707   0.014  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.520   0.653   0.121  1.00  0.00           C  
HETATM    6 CL1  UNL     1      -3.115   1.369   0.251  1.00  0.00          CL  
HETATM    7  C5  UNL     1      -0.400   1.456   0.124  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.875   0.939   0.024  1.00  0.00           C  
HETATM    9 CL2  UNL     1       2.296   1.959   0.028  1.00  0.00          CL  
HETATM   10  H1  UNL     1       2.437  -1.969  -0.261  1.00  0.00           H  
HETATM   11  H2  UNL     1       0.086  -2.301  -0.169  1.00  0.00           H  
HETATM   12  H3  UNL     1      -2.220  -1.320   0.014  1.00  0.00           H  
HETATM   13  H4  UNL     1      -0.508   2.528   0.206  1.00  0.00           H  
CONECT    1    2   10
CONECT    2    3    3    8
CONECT    3    4   11
CONECT    4    5    5   12
CONECT    5    6    7
CONECT    7    8    8   13
CONECT    8    9
END
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SMILES for #<Metabolite:0x00007f124119e830>

OC1=CC=C(Cl)C=C1Cl
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INCHI for #<Metabolite:0x00007f124119e830>

InChI=1S/C6H4Cl2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H
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Synonyms
ValueSource
2,4-Dichlorophenol potassiumMeSH
2,4-Dichlorophenol, 14C-labeled CPDMeSH
2,4-Dichlorophenol sodiumMeSH
4,6-DichlorophenolMeSH
24-DichlorophenolChEMBL, HMDB
1,3-dichloro-4-HydroxybenzeneHMDB
2,4-dichloro-PhenolHMDB
2,4-DichlorophenateHMDB
2,4-Dichlorophenic acidHMDB
Molecular FormulaC6H4Cl2O
Average Mass163.001
Monoisotopic Mass161.963920164
IUPAC Name2,4-dichlorophenol
Traditional Name2,4-dichlorophenol
CAS Registry NumberNot Available
SMILES
OC1=CC=C(Cl)C=C1Cl
InChI Identifier
InChI=1S/C6H4Cl2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H
InChI KeyHFZWRUODUSTPEG-UHFFFAOYSA-N