Showing metabocard for 2,2-Dichloroacetaldehyde (MMDBc0032842)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-18 22:01:52 UTC
Update Date2024-10-07 04:33:50 UTC
Metabolite IDMMDBc0032842
Metabolite Identification
Common Name2,2-Dichloroacetaldehyde
Description2,2-dichloroacetaldehyde is a member of the chemical class known as Organochlorides. These are organic compounds containing a chlorine atom. N2,3-Ethenoguanine (epsilon G) is a product of vinyl chloride reaction with DNA in vivo and of its ultimate meta
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f46e0a3db98>


  Mrv0541 02241204182D          

  5  4  0  0  0  0            999 V2000
    0.8250    1.4289    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
    1.2375   -0.7145    0.0000 Cl  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
  3  5  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f46e0a3db98>

HMDB0244041
     RDKit          3D
1,1,2-Trichloroethane
  8  7  0  0  0  0  0  0  0  0999 V2000
    1.9647    0.7830    0.2859 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6843   -0.3775   -0.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6609    0.2687    0.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9091    1.7108   -0.8226 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9422   -0.9369   -0.1912 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8013   -1.2367    0.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7979   -0.7108   -1.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7360    0.4994    1.2344 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
  3  5  1  0
  2  6  1  0
  2  7  1  0
  3  8  1  0
M  END
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3D SDF for #<Metabolite:0x00007f46e0a3db98>


  Mrv0541 02241204182D          

  5  4  0  0  0  0            999 V2000
    0.8250    1.4289    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
    1.2375   -0.7145    0.0000 Cl  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
  3  5  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0032842

> <DATABASE_NAME>
MIME

> <SMILES>
ClCC(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/C2H3Cl3/c3-1-2(4)5/h2H,1H2

> <INCHI_KEY>
UBOXGVDOUJQMTN-UHFFFAOYSA-N

> <FORMULA>
C2H3Cl3

> <MOLECULAR_WEIGHT>
133.404

> <EXACT_MASS>
131.930033217

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
10.433515323826706

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,1,2-trichloroethane

> <ALOGPS_LOGP>
2.02

> <JCHEM_LOGP>
2.1692048943333333

> <ALOGPS_LOGS>
-1.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
25.7097

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.93e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,1, 2-trichloroethane

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x00007f46e0a3db98>

HMDB0244041
     RDKit          3D
1,1,2-Trichloroethane
  8  7  0  0  0  0  0  0  0  0999 V2000
    1.9647    0.7830    0.2859 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6843   -0.3775   -0.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6609    0.2687    0.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9091    1.7108   -0.8226 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9422   -0.9369   -0.1912 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8013   -1.2367    0.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7979   -0.7108   -1.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7360    0.4994    1.2344 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
  3  5  1  0
  2  6  1  0
  2  7  1  0
  3  8  1  0
M  END
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PDB for #<Metabolite:0x00007f46e0a3db98>

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1 Cl   UNK     0       1.540   2.667   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       2.310  -1.334   0.000  0.00  0.00          Cl+0
HETATM    5 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    5                                                  
CONECT    4    3                                                            
CONECT    5    3                                                            
MASTER        0    0    0    0    0    0    0    0    5    0    8    0
END
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3D PDB for #<Metabolite:0x00007f46e0a3db98>

COMPND    HMDB0244041
HETATM    1 CL1  UNL     1       1.965   0.783   0.286  1.00  0.00          CL  
HETATM    2  C1  UNL     1       0.684  -0.377  -0.101  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.661   0.269   0.157  1.00  0.00           C  
HETATM    4 CL2  UNL     1      -0.909   1.711  -0.823  1.00  0.00          CL  
HETATM    5 CL3  UNL     1      -1.942  -0.937  -0.191  1.00  0.00          CL  
HETATM    6  H1  UNL     1       0.801  -1.237   0.580  1.00  0.00           H  
HETATM    7  H2  UNL     1       0.798  -0.711  -1.143  1.00  0.00           H  
HETATM    8  H3  UNL     1      -0.736   0.499   1.234  1.00  0.00           H  
CONECT    1    2
CONECT    2    3    6    7
CONECT    3    4    5    8
END
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SMILES for #<Metabolite:0x00007f46e0a3db98>

ClCC(Cl)Cl
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INCHI for #<Metabolite:0x00007f46e0a3db98>

InChI=1S/C2H3Cl3/c3-1-2(4)5/h2H,1H2
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Synonyms
ValueSource
1,1,2-TrichloraethanChEBI
1,1,2-TrichlorethaneChEBI
1,2,2-TrichloroethaneChEBI
beta-TChEBI
beta-TrichloroethaneChEBI
b-TGenerator
β-TGenerator
b-TrichloroethaneGenerator
Β-trichloroethaneGenerator
1,1,2-Trichloroethane, 14C-2-labeledHMDB
1,1,2-Trichloroethane, 36CL-labeledHMDB
1,1,2-TrichloroethaneMeSH
Molecular FormulaC2H3Cl3
Average Mass133.404
Monoisotopic Mass131.930033217
IUPAC Name1,1,2-trichloroethane
Traditional Name1,1, 2-trichloroethane
CAS Registry Number79-02-7
SMILES
ClCC(Cl)Cl
InChI Identifier
InChI=1S/C2H3Cl3/c3-1-2(4)5/h2H,1H2
InChI KeyUBOXGVDOUJQMTN-UHFFFAOYSA-N