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Showing metabocard for 4-Chlorocatechol (HMDB0041810)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-13 11:40:22 UTC
Update Date2023-02-21 17:28:58 UTC
HMDB IDHMDB0041810
Secondary Accession Numbers
  • HMDB41810
Metabolite Identification
Common Name4-Chlorocatechol
Description4-Chlorocatechol belongs to the class of organic compounds known as 4-chlorocatechols. These are chlorocatechols with the chlorine atom attached at position C4 of the benzene ring. 4-Chlorocatechol is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a significant number of articles have been published on 4-Chlorocatechol.
Structure
Data?1677000538
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0041810 (4-Chlorocatechol)

  Mrv0541 09131211402D          

  9  9  0  0  0  0            999 V2000
    1.4289    0.0000    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
    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    1.2375    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 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
M  END
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3D MOL for HMDB0041810 (4-Chlorocatechol)

HMDB0041810
     RDKit          3D
4-Chlorocatechol
 14 14  0  0  0  0  0  0  0  0999 V2000
    1.6961    1.8560   -0.1698 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6510    0.9338   -0.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6457    1.4051   -0.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7128    0.5131    0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5192   -0.8522    0.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8679   -1.9764    0.2203 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2127   -1.2955    0.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8629   -0.4279   -0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1785   -0.8598   -0.0317 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6598    1.5493   -0.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8470    2.4518   -0.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7230    0.8700    0.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0045   -2.3527    0.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4753   -1.8145    0.0121 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  2  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  8  2  1  0
  1 10  1  0
  3 11  1  0
  4 12  1  0
  7 13  1  0
  9 14  1  0
M  END
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3D SDF for HMDB0041810 (4-Chlorocatechol)

  Mrv0541 09131211402D          

  9  9  0  0  0  0            999 V2000
    1.4289    0.0000    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
    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    1.2375    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 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041810

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=C(O)C=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H5ClO2/c7-4-1-2-5(8)6(9)3-4/h1-3,8-9H

> <INCHI_KEY>
WWOBYPKUYODHDG-UHFFFAOYSA-N

> <FORMULA>
C6H5ClO2

> <MOLECULAR_WEIGHT>
144.556

> <EXACT_MASS>
143.997807111

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
12.918552350202802

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-chlorobenzene-1,2-diol

> <ALOGPS_LOGP>
1.61

> <JCHEM_LOGP>
1.9701598489999999

> <ALOGPS_LOGS>
-0.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.083518697574103

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.667906631147677

> <JCHEM_PKA_STRONGEST_BASIC>
-6.592068932148709

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
34.8246

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.87e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-chlorocatechol

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0041810 (4-Chlorocatechol)

HMDB0041810
     RDKit          3D
4-Chlorocatechol
 14 14  0  0  0  0  0  0  0  0999 V2000
    1.6961    1.8560   -0.1698 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6510    0.9338   -0.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6457    1.4051   -0.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7128    0.5131    0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5192   -0.8522    0.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8679   -1.9764    0.2203 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2127   -1.2955    0.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8629   -0.4279   -0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1785   -0.8598   -0.0317 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6598    1.5493   -0.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8470    2.4518   -0.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7230    0.8700    0.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0045   -2.3527    0.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4753   -1.8145    0.0121 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  2  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  8  2  1  0
  1 10  1  0
  3 11  1  0
  4 12  1  0
  7 13  1  0
  9 14  1  0
M  END
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PDB for HMDB0041810 (4-Chlorocatechol)

HEADER    PROTEIN                                 13-SEP-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-SEP-12         0                                  
HETATM    1  C   UNK     0       2.667   0.000   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       0.000   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       1.334   2.310   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 Cl   UNK     0       1.334  -2.310   0.000  0.00  0.00          Cl+0
HETATM    8  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
CONECT    1    2    4                                                       
CONECT    2    1    5                                                       
CONECT    3    4    6                                                       
CONECT    4    1    3    7                                                  
CONECT    5    2    6    8                                                  
CONECT    6    3    5    9                                                  
CONECT    7    4                                                            
CONECT    8    5                                                            
CONECT    9    6                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
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3D PDB for HMDB0041810 (4-Chlorocatechol)

COMPND    HMDB0041810
HETATM    1  O1  UNL     1       1.696   1.856  -0.170  1.00  0.00           O  
HETATM    2  C1  UNL     1       0.651   0.934  -0.078  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.646   1.405  -0.057  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.713   0.513   0.034  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.519  -0.852   0.106  1.00  0.00           C  
HETATM    6 CL1  UNL     1      -2.868  -1.976   0.220  1.00  0.00          CL  
HETATM    7  C5  UNL     1      -0.213  -1.296   0.082  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.863  -0.428  -0.008  1.00  0.00           C  
HETATM    9  O2  UNL     1       2.179  -0.860  -0.032  1.00  0.00           O  
HETATM   10  H1  UNL     1       2.660   1.549  -0.188  1.00  0.00           H  
HETATM   11  H2  UNL     1      -0.847   2.452  -0.109  1.00  0.00           H  
HETATM   12  H3  UNL     1      -2.723   0.870   0.051  1.00  0.00           H  
HETATM   13  H4  UNL     1       0.005  -2.353   0.135  1.00  0.00           H  
HETATM   14  H5  UNL     1       2.475  -1.814   0.012  1.00  0.00           H  
CONECT    1    2   10
CONECT    2    3    3    8
CONECT    3    4   11
CONECT    4    5    5   12
CONECT    5    6    7
CONECT    7    8    8   13
CONECT    8    9
CONECT    9   14
END
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SMILES for HMDB0041810 (4-Chlorocatechol)

OC1=C(O)C=C(Cl)C=C1
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INCHI for HMDB0041810 (4-Chlorocatechol)

InChI=1S/C6H5ClO2/c7-4-1-2-5(8)6(9)3-4/h1-3,8-9H
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
4-Chloro-1,2-benzenediolChEBI
4-ChloropyrocatecholChEBI
4-Chloro-benzene-1,2-diolHMDB
4-Chloro-pyrocatecholHMDB
4-Chlorobenzene-1,2-diolHMDB
Chemical FormulaC6H5ClO2
Average Molecular Weight144.556
Monoisotopic Molecular Weight143.997807111
IUPAC Name4-chlorobenzene-1,2-diol
Traditional Name4-chlorocatechol
CAS Registry Number2138-22-9
SMILES
OC1=C(O)C=C(Cl)C=C1
InChI Identifier
InChI=1S/C6H5ClO2/c7-4-1-2-5(8)6(9)3-4/h1-3,8-9H
InChI KeyWWOBYPKUYODHDG-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 4-chlorocatechols. These are chlorocatechols with the chlorine atom attached at position C4 of the benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenols
Sub ClassBenzenediols
Direct Parent4-chlorocatechols
Alternative Parents
Substituents
  • 4-chlorocatechol
  • 4-halophenol
  • 3-halophenol
  • 3-chlorophenol
  • 4-chlorophenol
  • 1-hydroxy-4-unsubstituted benzenoid
  • Halobenzene
  • Chlorobenzene
  • 1-hydroxy-2-unsubstituted benzenoid
  • Aryl chloride
  • Monocyclic benzene moiety
  • Aryl halide
  • Organooxygen compound
  • Organochloride
  • Organohalogen compound
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point90.5 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID15638
KEGG Compound IDC02375
BioCyc IDCPD-9152
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound16496
PDB ID4CL
ChEBI ID27772
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available