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Showing NP-Card for 2,3,6-Trichloro-p-hydroquinone (NP0054982)

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Record Information
Version2.0
Created at2022-04-28 01:10:11 UTC
Updated at2022-04-28 01:10:11 UTC
NP-MRD IDNP0054982
Secondary Accession NumbersNone
Natural Product Identification
Common Name2,3,6-Trichloro-p-hydroquinone
Description2,3,5-Trichlorobenzene-1,4-diol, also known as 2,3,5-trichlorohydroquinone or trichq CPD, 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. 2,3,5-Trichlorobenzene-1,4-diol is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. 2,3,6-Trichloro-p-hydroquinone is found in Sphingobium chlorophenolicum. Based on a literature review very few articles have been published on 2,3,5-trichlorobenzene-1,4-diol.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0054982 (2,3,6-Trichloro-p-hydroquinone)


  Mrv1652304282203102D          

 11 11  0  0  0  0            999 V2000
    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
    1.4289   -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
    0.0000    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    1.2375    0.0000 O   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
    2.1434   -0.4125    0.0000 O   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
    0.7145    2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  3  9  1  0  0  0  0
  2 10  1  0  0  0  0
  1 11  1  0  0  0  0
M  END
Download

3D MOL for NP0054982 (2,3,6-Trichloro-p-hydroquinone)

     RDKit          3D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.7858   -0.0333    0.3916 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4125    0.0001    0.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6371   -1.1297    0.3467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7433   -1.0402    0.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7299   -2.4620    0.3257 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3470    0.1363   -0.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7169    0.2049   -0.4215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5792    1.2711   -0.3711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3139    2.7944   -0.8214 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8035    1.1950   -0.1631 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    2.6065   -0.3489 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2551   -0.8808    0.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0625   -2.0838    0.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3283   -0.5785   -0.3263 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  1  0
  4  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 10  2  1  0
  1 12  1  0
  3 13  1  0
  7 14  1  0
M  END
Download

3D SDF for NP0054982 (2,3,6-Trichloro-p-hydroquinone)


  Mrv1652304282203102D          

 11 11  0  0  0  0            999 V2000
    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
    1.4289   -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
    0.0000    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    1.2375    0.0000 O   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
    2.1434   -0.4125    0.0000 O   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
    0.7145    2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  3  9  1  0  0  0  0
  2 10  1  0  0  0  0
  1 11  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0054982

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H3Cl3O2/c7-2-1-3(10)4(8)5(9)6(2)11/h1,10-11H

> <INCHI_KEY>
ZIIRLFNUZROIBX-UHFFFAOYSA-N

> <FORMULA>
C6H3Cl3O2

> <MOLECULAR_WEIGHT>
213.44

> <EXACT_MASS>
211.9198624

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
17.16081414877801

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3,5-trichlorobenzene-1,4-diol

> <ALOGPS_LOGP>
3.55

> <JCHEM_LOGP>
3.1782492016666666

> <ALOGPS_LOGS>
-2.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.44475275101283

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.371880543515715

> <JCHEM_PKA_STRONGEST_BASIC>
-7.327523641648214

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
44.434200000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.38e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trichlorohydroquinone

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0054982 (2,3,6-Trichloro-p-hydroquinone)

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PDB for NP0054982 (2,3,6-Trichloro-p-hydroquinone)
HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       1.334   2.310   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       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   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   1.540   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM    8 Cl   UNK     0       1.334  -2.310   0.000  0.00  0.00          Cl+0
HETATM    9  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   10 Cl   UNK     0       4.001   2.310   0.000  0.00  0.00          Cl+0
HETATM   11 Cl   UNK     0       1.334   3.850   0.000  0.00  0.00          Cl+0
CONECT    1    2    6   11                                                  
CONECT    2    1    3   10                                                  
CONECT    3    2    4    9                                                  
CONECT    4    3    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6                                                            
CONECT    8    4                                                            
CONECT    9    3                                                            
CONECT   10    2                                                            
CONECT   11    1                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END

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3D PDB for NP0054982 (2,3,6-Trichloro-p-hydroquinone)
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SMILES for NP0054982 (2,3,6-Trichloro-p-hydroquinone)
OC1=CC(Cl)=C(O)C(Cl)=C1Cl
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INCHI for NP0054982 (2,3,6-Trichloro-p-hydroquinone)
InChI=1S/C6H3Cl3O2/c7-2-1-3(10)4(8)5(9)6(2)11/h1,10-11H
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View in JSmol
Synonyms
ValueSource
2,3,5-Trichloro-p-hydroquinoneChEBI
2,3,5-TrichlorohydroquinoneChEBI
2,3,6-Trichloro-p-hydroquinoneChEBI
2,3,6-TrichlorohydroquinoneChEBI
TrichlorohydroquinoneChEBI
TriCHQ CPDMeSH
Chemical FormulaC6H3Cl3O2
Average Mass213.4400 Da
Monoisotopic Mass211.91986 Da
IUPAC Name2,3,5-trichlorobenzene-1,4-diol
Traditional Nametrichlorohydroquinone
CAS Registry NumberNot Available
SMILES
OC1=CC(Cl)=C(O)C(Cl)=C1Cl
InChI Identifier
InChI=1S/C6H3Cl3O2/c7-2-1-3(10)4(8)5(9)6(2)11/h1,10-11H
InChI KeyZIIRLFNUZROIBX-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
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
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Aryl halide
    • 

  • Aryl chloride
    • 

  • Monocyclic benzene moiety
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxygen compound
    • 

  • Organooxygen 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
logP3.55ALOGPS
logP3.18ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)6.37ChemAxon
pKa (Strongest Basic)-7.3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area40.46 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity44.43 m³·mol⁻¹ChemAxon
Polarizability17.16 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 IDNot Available
KNApSAcK IDC00007486  
Chemspider ID62320  
KEGG Compound IDC07099  
BioCyc ID236-TRICHLOROHYDROQUINONE  
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound69103  
PDB IDNot Available
ChEBI ID28263  
Good Scents IDNot Available
References
General References