Showing metabocard for P-Dichlorobenzene (MMDBc0047736)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 15:40:18 UTC
Update Date2024-04-30 20:29:14 UTC
Metabolite IDMMDBc0047736
Metabolite Identification
Common NameP-Dichlorobenzene
Description1,4-Dichlorobenzene (p-DCB, para-dichlorobenzene) is an organic compound with the formula C6H4Cl2. This colorless solid has a strong odor. In terms of its structure, the molecule consists of two chlorine atoms substituted for hydrogen at opposing sites on a benzene ring. p-DCB is used a pesticide and a deodorant, most familiarly in mothballs in which it is a replacement for the more traditional naphthalene. p-DCB is also used as a precursor in the production of the polymer poly(p-phenylene sulfide).
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007fecf04f03c8>


  Mrv1652305271900252D          

  8  8  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
    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 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  1  2  0  0  0  0
  5  3  1  0  0  0  0
  6  2  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007fecf04f03c8>

HMDB0041971
     RDKit          3D
P-Dichlorobenzene
 12 12  0  0  0  0  0  0  0  0999 V2000
    3.1466    0.0638    0.1770 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3966    0.0213    0.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6909   -1.1696    0.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6855   -1.2041   -0.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087   -0.0308   -0.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1589   -0.0515   -0.1777 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7277    1.1683   -0.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6487    1.1906    0.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2987   -2.0815    0.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1560   -2.1743   -0.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2264    2.1278   -0.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1817    2.1399    0.0630 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  2  1  0
  3  9  1  0
  4 10  1  0
  7 11  1  0
  8 12  1  0
M  END
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3D SDF for #<Metabolite:0x00007fecf04f03c8>


  Mrv1652305271900252D          

  8  8  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
    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 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  1  2  0  0  0  0
  5  3  1  0  0  0  0
  6  2  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0047736

> <DATABASE_NAME>
MIME

> <SMILES>
ClC1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H4Cl2/c7-5-1-2-6(8)4-3-5/h1-4H

> <INCHI_KEY>
OCJBOOLMMGQPQU-UHFFFAOYSA-N

> <FORMULA>
C6H4Cl2

> <MOLECULAR_WEIGHT>
147.002

> <EXACT_MASS>
145.969005542

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
13.32049784528347

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,4-dichlorobenzene

> <ALOGPS_LOGP>
3.46

> <JCHEM_LOGP>
3.181335168666666

> <ALOGPS_LOGS>
-3.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
35.6676

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.38e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
paradi

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x00007fecf04f03c8>

HMDB0041971
     RDKit          3D
P-Dichlorobenzene
 12 12  0  0  0  0  0  0  0  0999 V2000
    3.1466    0.0638    0.1770 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3966    0.0213    0.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6909   -1.1696    0.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6855   -1.2041   -0.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087   -0.0308   -0.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1589   -0.0515   -0.1777 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7277    1.1683   -0.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6487    1.1906    0.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2987   -2.0815    0.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1560   -2.1743   -0.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2264    2.1278   -0.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1817    2.1399    0.0630 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  2  1  0
  3  9  1  0
  4 10  1  0
  7 11  1  0
  8 12  1  0
M  END
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PDB for #<Metabolite:0x00007fecf04f03c8>

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       2.667   0.000   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       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   1.540   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       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7 Cl   UNK     0       1.334  -2.310   0.000  0.00  0.00          Cl+0
HETATM    8 Cl   UNK     0       1.334   3.850   0.000  0.00  0.00          Cl+0
CONECT    1    2    5                                                       
CONECT    2    1    6                                                       
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    1    3    7                                                  
CONECT    6    2    4    8                                                  
CONECT    7    5                                                            
CONECT    8    6                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END
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3D PDB for #<Metabolite:0x00007fecf04f03c8>

COMPND    HMDB0041971
HETATM    1 CL1  UNL     1       3.147   0.064   0.177  1.00  0.00          CL  
HETATM    2  C1  UNL     1       1.397   0.021   0.079  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.691  -1.170   0.041  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.686  -1.204  -0.037  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.409  -0.031  -0.079  1.00  0.00           C  
HETATM    6 CL2  UNL     1      -3.159  -0.052  -0.178  1.00  0.00          CL  
HETATM    7  C5  UNL     1      -0.728   1.168  -0.043  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.649   1.191   0.035  1.00  0.00           C  
HETATM    9  H1  UNL     1       1.299  -2.081   0.077  1.00  0.00           H  
HETATM   10  H2  UNL     1      -1.156  -2.174  -0.061  1.00  0.00           H  
HETATM   11  H3  UNL     1      -1.226   2.128  -0.073  1.00  0.00           H  
HETATM   12  H4  UNL     1       1.182   2.140   0.063  1.00  0.00           H  
CONECT    1    2
CONECT    2    3    3    8
CONECT    3    4    9
CONECT    4    5    5   10
CONECT    5    6    7
CONECT    7    8    8   11
CONECT    8   12
END
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SMILES for #<Metabolite:0x00007fecf04f03c8>

ClC1=CC=C(Cl)C=C1
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INCHI for #<Metabolite:0x00007fecf04f03c8>

InChI=1S/C6H4Cl2/c7-5-1-2-6(8)4-3-5/h1-4H
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Synonyms
ValueSource
p-Chlorophenyl chlorideChEBI
p-DichlorbenzolChEBI
PARAChEBI
ParadichlorbenzolChEBI
ParadichlorobenzeneChEBI
PDCBChEBI
1, 4-DichlorobenzeneHMDB
1,4-ChlorobenzeneHMDB
1,4-DichloorbenzeenHMDB
1,4-Dichlor-benzolHMDB
1,4-Dichloro-benzeneHMDB
1,4-Dichlorobenzene (acd/name 4.0)HMDB
1,4-DiclorobenzeneHMDB
Di-chloricideHMDB
DichlorobenzeneHMDB
Dichlorobenzene, p-, solidHMDB
Dichlorobenzene, paraHMDB
DichlorocideHMDB
EvolaHMDB
GlobolHMDB
KaydoxHMDB
p-DichloorbenzeenHMDB
p-DichlorbenzeneHMDB
p-Dichloro-benzeneHMDB
p-DichlorobenzolHMDB
p-DiclorobenzeneHMDB
Para crystalsHMDB
Para-dichlorobenzeneHMDB
ParacideHMDB
ParadiHMDB
ParadichlorobenzolHMDB
ParadowHMDB
ParamothHMDB
ParanuggetsHMDB
ParazeneHMDB
PDBHMDB
Persia-perazolHMDB
Rcra waste number u070HMDB
Rcra waste number u071HMDB
Rcra waste number u072HMDB
SantochlorHMDB
4-DichlorobenzeneHMDB
P-DichlorobenzeneChEBI
Molecular FormulaC6H4Cl2
Average Mass147.002
Monoisotopic Mass145.969005542
IUPAC Name1,4-dichlorobenzene
Traditional Nameparadi
CAS Registry NumberNot Available
SMILES
ClC1=CC=C(Cl)C=C1
InChI Identifier
InChI=1S/C6H4Cl2/c7-5-1-2-6(8)4-3-5/h1-4H
InChI KeyOCJBOOLMMGQPQU-UHFFFAOYSA-N