Showing metabocard for 3,5-dichlorocatechol (MMDBc0054250)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-05 23:01:28 UTC
Update Date2024-10-17 18:21:07 UTC
Metabolite IDMMDBc0054250
Metabolite Identification
Common Name3,5-dichlorocatechol
Description
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007f92344b2df0>


  Mrv0541 05031421332D          

 10 10  0  0  0  0            999 V2000
    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
    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
    0.7145   -0.4125    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
    2.1434   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007f92344b2df0>

Download
3D SDF for #<Metabolite:0x00007f92344b2df0>

  Mrv0541 05031421332D          

 10 10  0  0  0  0            999 V2000
    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
    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
    0.7145   -0.4125    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
    2.1434   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0054250

> <DATABASE_NAME>
MIME

> <SMILES>
OC1=CC(Cl)=CC(Cl)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C6H4Cl2O2/c7-3-1-4(8)6(10)5(9)2-3/h1-2,9-10H

> <INCHI_KEY>
XSXYVLIPQMXCBV-UHFFFAOYSA-N

> <FORMULA>
C6H4Cl2O2

> <MOLECULAR_WEIGHT>
179.001

> <EXACT_MASS>
177.958834786

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
15.09344574441417

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,5-dichlorobenzene-1,2-diol

> <ALOGPS_LOGP>
2.68

> <JCHEM_LOGP>
2.574204525333333

> <ALOGPS_LOGS>
-1.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.070259637278125

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.569552270410058

> <JCHEM_PKA_STRONGEST_BASIC>
-6.976633469644612

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
39.6294

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.37e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5-dichlorocatechol

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for #<Metabolite:0x00007f92344b2df0>
Download
PDB for #<Metabolite:0x00007f92344b2df0>
HEADER    PROTEIN                                 03-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-MAY-14         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   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       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7 Cl   UNK     0       0.000   0.000   0.000  0.00  0.00          Cl+0
HETATM    8 Cl   UNK     0       0.000   0.000   0.000  0.00  0.00          Cl+0
HETATM    9  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    3    4                                                       
CONECT    2    3    5                                                       
CONECT    3    1    2    7                                                  
CONECT    4    1    6    8                                                  
CONECT    5    2    6    9                                                  
CONECT    6    4    5   10                                                  
CONECT    7    3                                                            
CONECT    8    4                                                            
CONECT    9    5                                                            
CONECT   10    6                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END

Download
3D PDB for #<Metabolite:0x00007f92344b2df0>
Download
SMILES for #<Metabolite:0x00007f92344b2df0>
OC1=CC(Cl)=CC(Cl)=C1O
Download
INCHI for #<Metabolite:0x00007f92344b2df0>
InChI=1S/C6H4Cl2O2/c7-3-1-4(8)6(10)5(9)2-3/h1-2,9-10H
Download
Synonyms
ValueSource
1,2-Dihydroxy-4,6-dichlorobenzeneChEBI
Molecular FormulaC6H4Cl2O2
Average Mass179.001
Monoisotopic Mass177.958834786
IUPAC Name3,5-dichlorobenzene-1,2-diol
Traditional Name3,5-dichlorocatechol
CAS Registry NumberNot Available
SMILES
OC1=CC(Cl)=CC(Cl)=C1O
InChI Identifier
InChI=1S/C6H4Cl2O2/c7-3-1-4(8)6(10)5(9)2-3/h1-2,9-10H
InChI KeyXSXYVLIPQMXCBV-UHFFFAOYSA-N