Showing metabocard for Chlorobenzene (MMDBc0047674)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 15:37:15 UTC
Update Date2024-04-30 20:28:34 UTC
Metabolite IDMMDBc0047674
Metabolite Identification
Common NameChlorobenzene
DescriptionChlorobenzene is an aromatic organic compound with the chemical formula C6H5Cl. This colorless, flammable liquid is a common solvent and a widely used intermediate in the manufacture of other chemicals. Rhodococcus phenolicus is a bacterium species able to degrade chlorobenzene as sole carbon sources.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007fecb3916368>


  Mrv1652305271900052D          

  7  7  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
    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
    1.4289    0.8250    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    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007fecb3916368>

HMDB0041855
     RDKit          3D
Chlorobenzene
 12 12  0  0  0  0  0  0  0  0999 V2000
    3.0658   -0.1789    0.0248 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3153   -0.0926    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678   -1.2454   -0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8050   -1.1439   -0.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4246    0.1105   -0.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6715    1.2541    0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6930    1.1522    0.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0018   -2.2354   -0.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4417   -2.0187   -0.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5058    0.1477   -0.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1347    2.2305    0.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3395    2.0199    0.0444 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
  6  7  2  0
  7  2  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  6 11  1  0
  7 12  1  0
M  END
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3D SDF for #<Metabolite:0x00007fecb3916368>


  Mrv1652305271900052D          

  7  7  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
    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
    1.4289    0.8250    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    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0047674

> <DATABASE_NAME>
MIME

> <SMILES>
ClC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H5Cl/c7-6-4-2-1-3-5-6/h1-5H

> <INCHI_KEY>
MVPPADPHJFYWMZ-UHFFFAOYSA-N

> <FORMULA>
C6H5Cl

> <MOLECULAR_WEIGHT>
112.557

> <EXACT_MASS>
112.007977867

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
11.062295432709258

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
chlorobenzene

> <ALOGPS_LOGP>
2.78

> <JCHEM_LOGP>
2.5772904923333333

> <ALOGPS_LOGS>
-2.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
30.8628

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.03e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chlorobenzene

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x00007fecb3916368>

HMDB0041855
     RDKit          3D
Chlorobenzene
 12 12  0  0  0  0  0  0  0  0999 V2000
    3.0658   -0.1789    0.0248 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3153   -0.0926    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678   -1.2454   -0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8050   -1.1439   -0.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4246    0.1105   -0.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6715    1.2541    0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6930    1.1522    0.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0018   -2.2354   -0.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4417   -2.0187   -0.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5058    0.1477   -0.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1347    2.2305    0.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3395    2.0199    0.0444 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
  6  7  2  0
  7  2  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  6 11  1  0
  7 12  1  0
M  END
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PDB for #<Metabolite:0x00007fecb3916368>

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-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       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   1.540   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   2.310   0.000  0.00  0.00           C+0
HETATM    7 Cl   UNK     0       1.334   3.850   0.000  0.00  0.00          Cl+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    6                                                       
CONECT    6    4    5    7                                                  
CONECT    7    6                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   14    0
END
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3D PDB for #<Metabolite:0x00007fecb3916368>

COMPND    HMDB0041855
HETATM    1 CL1  UNL     1       3.066  -0.179   0.025  1.00  0.00          CL  
HETATM    2  C1  UNL     1       1.315  -0.093   0.010  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.568  -1.245  -0.015  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.805  -1.144  -0.026  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.425   0.110  -0.011  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.671   1.254   0.014  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.693   1.152   0.025  1.00  0.00           C  
HETATM    8  H1  UNL     1       1.002  -2.235  -0.027  1.00  0.00           H  
HETATM    9  H2  UNL     1      -1.442  -2.019  -0.045  1.00  0.00           H  
HETATM   10  H3  UNL     1      -2.506   0.148  -0.020  1.00  0.00           H  
HETATM   11  H4  UNL     1      -1.135   2.231   0.025  1.00  0.00           H  
HETATM   12  H5  UNL     1       1.340   2.020   0.044  1.00  0.00           H  
CONECT    1    2
CONECT    2    3    3    7
CONECT    3    4    8
CONECT    4    5    5    9
CONECT    5    6   10
CONECT    6    7    7   11
CONECT    7   12
END
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SMILES for #<Metabolite:0x00007fecb3916368>

ClC1=CC=CC=C1
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INCHI for #<Metabolite:0x00007fecb3916368>

InChI=1S/C6H5Cl/c7-6-4-2-1-3-5-6/h1-5H
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Synonyms
ValueSource
Benzene chlorideChEBI
MonochlorbenzolChEBI
MonochlorobenzeneChEBI
PHCLChEBI
Phenyl chlorideChEBI
6-Chlorobenzene-1,2,4-triolHMDB
6-ChlorohydroxyquinolHMDB
Abluton T30HMDB
ChloorbenzeenHMDB
ChlorbenzeneHMDB
ChlorbenzolHMDB
Chloro-benzeneHMDB
ChlorobenzenHMDB
Chlorobenzene (acd/name 4.0)HMDB
ChlorobenzenuHMDB
ChlorobenzolHMDB
Chlorobenzol(dot)HMDB
ClorobenzeneHMDB
IP carrier T 40HMDB
MCBHMDB
mono-ChlorobenzeneHMDB
MonochloorbenzeenHMDB
MonochlorbenzeneHMDB
MonoclorobenzeneHMDB
Tetrosin SPHMDB
Molecular FormulaC6H5Cl
Average Mass112.557
Monoisotopic Mass112.007977867
IUPAC Namechlorobenzene
Traditional Namechlorobenzene
CAS Registry NumberNot Available
SMILES
ClC1=CC=CC=C1
InChI Identifier
InChI=1S/C6H5Cl/c7-6-4-2-1-3-5-6/h1-5H
InChI KeyMVPPADPHJFYWMZ-UHFFFAOYSA-N