Showing metabocard for 2-methyl-4-chlorophenol (MMDBc0054178)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-05 22:57:28 UTC
Update Date2025-01-17 00:45:15 UTC
Metabolite IDMMDBc0054178
Metabolite Identification
Common Name2-methyl-4-chlorophenol
Description4-chloro-2-methylphenol, also known as 2-methyl-4-chlorophenol or 4-chloro-2-cresol, belongs to the class of organic compounds known as ortho cresols. These are organic compounds containing an ortho-cresol moiety, which consists of a benzene bearing one hydroxyl group at ring positions 1 and 2, respectively. Based on a literature review a significant number of articles have been published on 4-chloro-2-methylphenol.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00005645c9119b20>


  Mrv1572004191604392D          

  9  9  0  0  0  0            999 V2000
   -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
    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
    0.0000    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    1.2375    0.0000 C   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    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  5  1  1  0  0  0  0
  5  4  2  0  0  0  0
  6  2  2  0  0  0  0
  6  4  1  0  0  0  0
  7  3  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00005645c9119b20>

HMDB0246384
     RDKit          3D
4-Chloro-2-methylphenol
 16 16  0  0  0  0  0  0  0  0999 V2000
    2.1029   -0.5198    0.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6504   -0.2794    0.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2120   -1.3701    0.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5664   -1.1484   -0.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6645   -2.5124   -0.2002 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0466    0.1386   -0.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1646    1.2089   -0.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1957    1.0242   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0891    2.1049    0.0614 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3873   -1.2519   -0.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3392   -0.9441    1.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6775    0.3864    0.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1502   -2.3876    0.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0975    0.2836   -0.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5344    2.2367   -0.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6934    3.0304   -0.0062 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  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8  2  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  3 13  1  0
  6 14  1  0
  7 15  1  0
  9 16  1  0
M  END
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3D SDF for #<Metabolite:0x00005645c9119b20>


  Mrv1572004191604392D          

  9  9  0  0  0  0            999 V2000
   -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
    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
    0.0000    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    1.2375    0.0000 C   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    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  5  1  1  0  0  0  0
  5  4  2  0  0  0  0
  6  2  2  0  0  0  0
  6  4  1  0  0  0  0
  7  3  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0054178

> <DATABASE_NAME>
MIME

> <SMILES>
CC1=CC(Cl)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C7H7ClO/c1-5-4-6(8)2-3-7(5)9/h2-4,9H,1H3

> <INCHI_KEY>
RHPUJHQBPORFGV-UHFFFAOYSA-N

> <FORMULA>
C7H7ClO

> <MOLECULAR_WEIGHT>
142.58

> <EXACT_MASS>
142.0185425

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
14.07692365761834

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-chloro-2-methylphenol

> <ALOGPS_LOGP>
2.76

> <JCHEM_LOGP>
2.7871465599999996

> <ALOGPS_LOGS>
-1.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.328521347122608

> <JCHEM_PKA_STRONGEST_BASIC>
-6.247615633718126

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
37.8849

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.28e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-chloro-2-methylphenol

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x00005645c9119b20>

HMDB0246384
     RDKit          3D
4-Chloro-2-methylphenol
 16 16  0  0  0  0  0  0  0  0999 V2000
    2.1029   -0.5198    0.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6504   -0.2794    0.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2120   -1.3701    0.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5664   -1.1484   -0.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6645   -2.5124   -0.2002 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0466    0.1386   -0.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1646    1.2089   -0.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1957    1.0242   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0891    2.1049    0.0614 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3873   -1.2519   -0.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3392   -0.9441    1.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6775    0.3864    0.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1502   -2.3876    0.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0975    0.2836   -0.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5344    2.2367   -0.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6934    3.0304   -0.0062 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  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8  2  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  3 13  1  0
  6 14  1  0
  7 15  1  0
  9 16  1  0
M  END
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PDB for #<Metabolite:0x00005645c9119b20>

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      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -0.000   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       0.000   1.540   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       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8 Cl   UNK     0       1.334  -2.310   0.000  0.00  0.00          Cl+0
HETATM    9  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
CONECT    1    5                                                            
CONECT    2    3    6                                                       
CONECT    3    2    7                                                       
CONECT    4    5    6                                                       
CONECT    5    1    4    7                                                  
CONECT    6    2    4    8                                                  
CONECT    7    3    5    9                                                  
CONECT    8    6                                                            
CONECT    9    7                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
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3D PDB for #<Metabolite:0x00005645c9119b20>

COMPND    HMDB0246384
HETATM    1  C1  UNL     1       2.103  -0.520   0.242  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.650  -0.279   0.083  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.212  -1.370   0.024  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.566  -1.148  -0.124  1.00  0.00           C  
HETATM    5 CL1  UNL     1      -2.664  -2.512  -0.200  1.00  0.00          CL  
HETATM    6  C5  UNL     1      -2.047   0.139  -0.211  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.165   1.209  -0.149  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.196   1.024  -0.001  1.00  0.00           C  
HETATM    9  O1  UNL     1       1.089   2.105   0.061  1.00  0.00           O  
HETATM   10  H1  UNL     1       2.387  -1.252  -0.556  1.00  0.00           H  
HETATM   11  H2  UNL     1       2.339  -0.944   1.234  1.00  0.00           H  
HETATM   12  H3  UNL     1       2.678   0.386   0.054  1.00  0.00           H  
HETATM   13  H4  UNL     1       0.150  -2.388   0.091  1.00  0.00           H  
HETATM   14  H5  UNL     1      -3.097   0.284  -0.325  1.00  0.00           H  
HETATM   15  H6  UNL     1      -1.534   2.237  -0.217  1.00  0.00           H  
HETATM   16  H7  UNL     1       0.693   3.030  -0.006  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3    3    8
CONECT    3    4   13
CONECT    4    5    6    6
CONECT    6    7   14
CONECT    7    8    8   15
CONECT    8    9
CONECT    9   16
END
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SMILES for #<Metabolite:0x00005645c9119b20>

CC1=CC(Cl)=CC=C1O
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INCHI for #<Metabolite:0x00005645c9119b20>

InChI=1S/C7H7ClO/c1-5-4-6(8)2-3-7(5)9/h2-4,9H,1H3
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Synonyms
ValueSource
2-Methyl-4-chlorophenolChEBI
4-Chloro-2-cresolChEBI
4-Chloro-O-cresolChEBI
p-Chloro-O-cresolChEBI
4-chloro-2-Cresol, potassium saltMeSH
2,4-MCPMeSH
4-chloro-2-Cresol, sodium saltMeSH
Molecular FormulaC7H7ClO
Average Mass142.58
Monoisotopic Mass142.0185425
IUPAC Name4-chloro-2-methylphenol
Traditional Name4-chloro-2-methylphenol
CAS Registry NumberNot Available
SMILES
CC1=CC(Cl)=CC=C1O
InChI Identifier
InChI=1S/C7H7ClO/c1-5-4-6(8)2-3-7(5)9/h2-4,9H,1H3
InChI KeyRHPUJHQBPORFGV-UHFFFAOYSA-N