Showing metabocard for 1,2-dichloroethane (MMDBc0054134)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-05 22:54:37 UTC
Update Date2022-09-01 02:27:29 UTC
Metabolite IDMMDBc0054134
Metabolite Identification
Common Name1,2-dichloroethane
Description1,2-Dichloroethane is a solvent used in food processing.The chemical compound 1,2-dichloroethane, commonly known by its old name of ethylene dichloride (EDC), is a chlorinated hydrocarbon, mainly used to produce vinyl chloride monomer (VCM, chloroethene), the major precursor for PVC production. It is a colourless liquid with a chloroform-like odour. 1,2-Dichloroethane is also used generally as an intermediate for other organic chemical compounds, and as a solvent
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f12183ad870>


  Mrv1652305261923522D          

  4  3  0  0  0  0            999 V2000
    2.0625   -0.7145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f12183ad870>

HMDB0029571
     RDKit          3D
1,2-Dichloroethane
  8  7  0  0  0  0  0  0  0  0999 V2000
   -1.4641    1.2391    0.6535 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7224   -0.1392   -0.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7439   -0.1885    0.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4323    1.3785   -0.3343 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2531   -1.0695    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8204    0.0885   -1.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2685   -1.0373   -0.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8153   -0.2714    1.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
M  END
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3D SDF for #<Metabolite:0x00007f12183ad870>


  Mrv1652305261923522D          

  4  3  0  0  0  0            999 V2000
    2.0625   -0.7145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0054134

> <DATABASE_NAME>
MIME

> <SMILES>
ClCCCl

> <INCHI_IDENTIFIER>
InChI=1S/C2H4Cl2/c3-1-2-4/h1-2H2

> <INCHI_KEY>
WSLDOOZREJYCGB-UHFFFAOYSA-N

> <FORMULA>
C2H4Cl2

> <MOLECULAR_WEIGHT>
98.959

> <EXACT_MASS>
97.969005542

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
8.503389465846084

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2-dichloroethane

> <ALOGPS_LOGP>
1.48

> <JCHEM_LOGP>
1.5005046313333332

> <ALOGPS_LOGS>
-1.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
20.6556

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.94e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethylene dichloride

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x00007f12183ad870>

HMDB0029571
     RDKit          3D
1,2-Dichloroethane
  8  7  0  0  0  0  0  0  0  0999 V2000
   -1.4641    1.2391    0.6535 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7224   -0.1392   -0.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7439   -0.1885    0.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4323    1.3785   -0.3343 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2531   -1.0695    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8204    0.0885   -1.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2685   -1.0373   -0.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8153   -0.2714    1.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
M  END
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PDB for #<Metabolite:0x00007f12183ad870>

HEADER    PROTEIN                                 26-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-19         0                                  
HETATM    1 Cl   UNK     0       3.850  -1.334   0.000  0.00  0.00          Cl+0
HETATM    2  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    4 Cl   UNK     0       0.000   0.000   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3                                                            
MASTER        0    0    0    0    0    0    0    0    4    0    6    0
END
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3D PDB for #<Metabolite:0x00007f12183ad870>

COMPND    HMDB0029571
HETATM    1 CL1  UNL     1      -1.464   1.239   0.653  1.00  0.00          CL  
HETATM    2  C1  UNL     1      -0.722  -0.139  -0.201  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.744  -0.189   0.188  1.00  0.00           C  
HETATM    4 CL2  UNL     1       1.432   1.378  -0.334  1.00  0.00          CL  
HETATM    5  H1  UNL     1      -1.253  -1.069   0.000  1.00  0.00           H  
HETATM    6  H2  UNL     1      -0.820   0.089  -1.296  1.00  0.00           H  
HETATM    7  H3  UNL     1       1.268  -1.037  -0.294  1.00  0.00           H  
HETATM    8  H4  UNL     1       0.815  -0.271   1.284  1.00  0.00           H  
CONECT    1    2
CONECT    2    3    5    6
CONECT    3    4    7    8
END
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SMILES for #<Metabolite:0x00007f12183ad870>

ClCCCl
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INCHI for #<Metabolite:0x00007f12183ad870>

InChI=1S/C2H4Cl2/c3-1-2-4/h1-2H2
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Synonyms
ValueSource
1,2-DCEChEBI
1,2-DichloraethanChEBI
alpha,beta-DichloroethaneChEBI
AethylenchloridChEBI
AethylendichloridChEBI
DCEChEBI
EDCChEBI
Ethane dichlorideChEBI
Ethylene chlorideChEBI
Ethylene dichlorideChEBI
Glycol dichlorideChEBI
a,b-DichloroethaneGenerator
Α,β-dichloroethaneGenerator
-DichloroethaneHMDB
alpha,BetHMDB
EDC, jmafHMDB
Ethylene dichloride, bsi, isoHMDB
R 150HMDB
S-DichloroethaneHMDB
Ethylene dichloride, 14C-labeledHMDB
Ethylene dichloride, 14c2-labeledHMDB
Ethylene dichloride, 38CL-labeledHMDB
Ethylene dichloride, ion (1+)HMDB
Ethylene dichloride, 36CL-labeledHMDB
Molecular FormulaC2H4Cl2
Average Mass98.959
Monoisotopic Mass97.969005542
IUPAC Name1,2-dichloroethane
Traditional Nameethylene dichloride
CAS Registry NumberNot Available
SMILES
ClCCCl
InChI Identifier
InChI=1S/C2H4Cl2/c3-1-2-4/h1-2H2
InChI KeyWSLDOOZREJYCGB-UHFFFAOYSA-N