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Showing NP-Card for 2,3,5,6-Tetrachlorohydroquinone (NP0054981)

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Record Information
Version2.0
Created at2022-04-28 01:10:09 UTC
Updated at2022-04-28 01:10:09 UTC
NP-MRD IDNP0054981
Secondary Accession NumbersNone
Natural Product Identification
Common Name2,3,5,6-Tetrachlorohydroquinone
Description 2,3,5,6-Tetrachlorohydroquinone is found in Sphingobium chlorophenolicum.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0054981 (2,3,5,6-Tetrachlorohydroquinone)


  Mrv1533004201506182D          

 12 12  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 O   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    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 Cl  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
    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 C   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
    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 Cl  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 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
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3D MOL for NP0054981 (2,3,5,6-Tetrachlorohydroquinone)

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3D SDF for NP0054981 (2,3,5,6-Tetrachlorohydroquinone)

  Mrv1533004201506182D          

 12 12  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 O   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    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 Cl  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
    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 C   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
    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 Cl  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 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0054981

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1=C(Cl)C(Cl)=C(O)C(Cl)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C6H2Cl4O2/c7-1-2(8)6(12)4(10)3(9)5(1)11/h11-12H

> <INCHI_KEY>
STOSPPMGXZPHKP-UHFFFAOYSA-N

> <FORMULA>
C6H2Cl4O2

> <MOLECULAR_WEIGHT>
247.88

> <EXACT_MASS>
245.8808901

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
19.2839357874296

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tetrachlorobenzene-1,4-diol

> <ALOGPS_LOGP>
4.24

> <JCHEM_LOGP>
3.7822938779999995

> <ALOGPS_LOGS>
-2.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.3108574690454144

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.583780667700351

> <JCHEM_PKA_STRONGEST_BASIC>
-8.087245108340351

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
49.239000000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.32e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrachlorohydroquinone

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0054981 (2,3,5,6-Tetrachlorohydroquinone)
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PDB for NP0054981 (2,3,5,6-Tetrachlorohydroquinone)
HEADER    PROTEIN                                 20-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-15         0                                  
HETATM    1  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4 Cl   UNK     0       4.001   2.310   0.000  0.00  0.00          Cl+0
HETATM    5  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    6 Cl   UNK     0       4.001  -0.770   0.000  0.00  0.00          Cl+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10 Cl   UNK     0      -1.334  -0.770   0.000  0.00  0.00          Cl+0
HETATM   11  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   12 Cl   UNK     0      -1.334   2.310   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9    2   12                                                  
CONECT   12   11                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END

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3D PDB for NP0054981 (2,3,5,6-Tetrachlorohydroquinone)
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SMILES for NP0054981 (2,3,5,6-Tetrachlorohydroquinone)
OC1=C(Cl)C(Cl)=C(O)C(Cl)=C1Cl
Download
INCHI for NP0054981 (2,3,5,6-Tetrachlorohydroquinone)
InChI=1S/C6H2Cl4O2/c7-1-2(8)6(12)4(10)3(9)5(1)11/h11-12H
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Synonyms
ValueSource
2,3,5,6-Tetrachloro-1,4-benzenediolChEBI
2,3,5,6-TetrachlorohydroquinoneChEBI
Dihydro-p-chloranilChEBI
TeCHChEBI
Tetrachloro-p-benzohydroquinoneChEBI
Tetrachloro-1,4-hydroquinoneMeSH
1,4-TCHQMeSH
Chemical FormulaC6H2Cl4O2
Average Mass247.8800 Da
Monoisotopic Mass245.88089 Da
IUPAC Nametetrachlorobenzene-1,4-diol
Traditional Nametetrachlorohydroquinone
CAS Registry NumberNot Available
SMILES
OC1=C(Cl)C(Cl)=C(O)C(Cl)=C1Cl
InChI Identifier
InChI=1S/C6H2Cl4O2/c7-1-2(8)6(12)4(10)3(9)5(1)11/h11-12H
InChI KeySTOSPPMGXZPHKP-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Sphingobium chlorophenolicumBacteria
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 1,4-dihydroxy-2-halobenzenoids. These are aromatic compounds containing a 1,-2-dihydroxybenzene moiety, which carries an halogen atom at the ring 2-position.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassPhenols  
Sub Class1,4-dihydroxy-2-halobenzenoids  
Direct Parent1,4-dihydroxy-2-halobenzenoids  
Alternative Parents
Substituents
  • 1,4-dihydroxy-2-halobenzenoid
    • 

  • Chlorohydroquinone
    • 

  • 3-halophenol
    • 

  • 2-halophenol
    • 

  • Hydroquinone
    • 

  • 3-chlorophenol
    • 

  • 2-chlorophenol
    • 

  • Chlorobenzene
    • 

  • Halobenzene
    • 

  • Aryl chloride
    • 

  • Monocyclic benzene moiety
    • 

  • Aryl halide
    • 

  • Organooxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxygen compound
    • 

  • Organochloride
    • 

  • Organohalogen compound
    • 

  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP4.24ALOGPS
logP3.78ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)5.58ChemAxon
pKa (Strongest Basic)-8.1ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area40.46 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity49.24 m³·mol⁻¹ChemAxon
Polarizability19.28 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB018489  
KNApSAcK IDC00007485  
Chemspider IDNot Available
KEGG Compound IDC03434  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound66603  
PDB IDNot Available
ChEBI ID17042  
Good Scents IDNot Available
References
General ReferencesNot Available