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Showing metabocard for 3,6-dichlorocatechol (HMDB0304104)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 07:12:40 UTC
Update Date2021-09-24 07:12:41 UTC
HMDB IDHMDB0304104
Secondary Accession NumbersNone
Metabolite Identification
Common Name3,6-dichlorocatechol
Description3,6-dichlorocatechol, also known as 3,6-dichloro-1,2-benzenediol, is a member of the class of compounds known as 3-chlorocatechols. 3-chlorocatechols are chlorocatechols with the chlorine atom attached at position C3 of the benzene ring. 3,6-dichlorocatechol is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). 3,6-dichlorocatechol can be found in a number of food items such as gooseberry, jicama, nutmeg, and lingonberry, which makes 3,6-dichlorocatechol a potential biomarker for the consumption of these food products.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0304104 (3,6-dichlorocatechol)


  Mrv1652304272019292D          

 10 10  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    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
    0.8250    1.4290    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -1.4290    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    1.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
Download

3D MOL for HMDB0304104 (3,6-dichlorocatechol)

HMDB0304104
     RDKit          3D
3,6-dichlorocatechol
 14 14  0  0  0  0  0  0  0  0999 V2000
    0.8157    2.2909    0.1345 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4779    0.9262    0.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4555   -0.0422    0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1577    0.4154    0.0360 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0617   -1.3605   -0.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2723   -1.6994   -0.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2282   -0.7126   -0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9483   -1.0993   -0.0744 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8618    0.6009    0.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8262    1.6306    0.0864 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7854    2.5175    0.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8152   -2.1628   -0.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6263   -2.7292   -0.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8060    1.4243    0.0708 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
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
  9  2  1  0
  1 11  1  0
  5 12  1  0
  6 13  1  0
 10 14  1  0
M  END
Download

3D SDF for HMDB0304104 (3,6-dichlorocatechol)


  Mrv1652304272019292D          

 10 10  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    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
    0.8250    1.4290    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -1.4290    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    1.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304104

> <DATABASE_NAME>
hmdb

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

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

> <INCHI_KEY>
OLCABUKQCUOXNU-UHFFFAOYSA-N

> <FORMULA>
C6H4Cl2O2

> <MOLECULAR_WEIGHT>
179.0

> <EXACT_MASS>
177.9588348

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
15.036341501158315

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,6-dichlorobenzene-1,2-diol

> <ALOGPS_LOGP>
2.70

> <JCHEM_LOGP>
2.574204525333333

> <ALOGPS_LOGS>
-1.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.521040020283133

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.223895830148255

> <JCHEM_PKA_STRONGEST_BASIC>
-7.393040895623073

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
39.6294

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.75e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,6-dichlorocatechol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0304104 (3,6-dichlorocatechol)

HMDB0304104
     RDKit          3D
3,6-dichlorocatechol
 14 14  0  0  0  0  0  0  0  0999 V2000
    0.8157    2.2909    0.1345 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4779    0.9262    0.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4555   -0.0422    0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1577    0.4154    0.0360 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0617   -1.3605   -0.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2723   -1.6994   -0.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2282   -0.7126   -0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9483   -1.0993   -0.0744 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8618    0.6009    0.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8262    1.6306    0.0864 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7854    2.5175    0.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8152   -2.1628   -0.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6263   -2.7292   -0.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8060    1.4243    0.0708 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
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
  9  2  1  0
  1 11  1  0
  5 12  1  0
  6 13  1  0
 10 14  1  0
M  END
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PDB for HMDB0304104 (3,6-dichlorocatechol)

HEADER    PROTEIN                                 27-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-APR-20         0                                  
HETATM    1  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.770   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.540   0.000   0.000  0.00  0.00           C+0
HETATM    7 Cl   UNK     0       1.540   2.667   0.000  0.00  0.00          Cl+0
HETATM    8 Cl   UNK     0      -1.540  -2.667   0.000  0.00  0.00          Cl+0
HETATM    9  O   UNK     0      -1.540   2.667   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -3.080   0.000   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5    7                                                  
CONECT    4    2    6    8                                                  
CONECT    5    3    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
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3D PDB for HMDB0304104 (3,6-dichlorocatechol)

COMPND    HMDB0304104
HETATM    1  O1  UNL     1       0.816   2.291   0.134  1.00  0.00           O  
HETATM    2  C1  UNL     1       0.478   0.926   0.055  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.455  -0.042   0.003  1.00  0.00           C  
HETATM    4 CL1  UNL     1       3.158   0.415   0.036  1.00  0.00          CL  
HETATM    5  C3  UNL     1       1.062  -1.360  -0.074  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.272  -1.699  -0.098  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.228  -0.713  -0.046  1.00  0.00           C  
HETATM    8 CL2  UNL     1      -2.948  -1.099  -0.074  1.00  0.00          CL  
HETATM    9  C6  UNL     1      -0.862   0.601   0.031  1.00  0.00           C  
HETATM   10  O2  UNL     1      -1.826   1.631   0.086  1.00  0.00           O  
HETATM   11  H1  UNL     1       1.785   2.518   0.151  1.00  0.00           H  
HETATM   12  H2  UNL     1       1.815  -2.163  -0.117  1.00  0.00           H  
HETATM   13  H3  UNL     1      -0.626  -2.729  -0.159  1.00  0.00           H  
HETATM   14  H4  UNL     1      -2.806   1.424   0.071  1.00  0.00           H  
CONECT    1    2   11
CONECT    2    3    3    9
CONECT    3    4    5
CONECT    5    6    6   12
CONECT    6    7   13
CONECT    7    8    9    9
CONECT    9   10
CONECT   10   14
END
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SMILES for HMDB0304104 (3,6-dichlorocatechol)

OC1=C(Cl)C=CC(Cl)=C1O
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INCHI for HMDB0304104 (3,6-dichlorocatechol)

InChI=1S/C6H4Cl2O2/c7-3-1-2-4(8)6(10)5(3)9/h1-2,9-10H
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View in JSmolView Stereo Labels
Synonyms
ValueSource
3,6-Dichloro-1,2-benzenediolChEBI
3,6-DichloropyrocatecholChEBI
Chemical FormulaC6H4Cl2O2
Average Molecular Weight179.0
Monoisotopic Molecular Weight177.9588348
IUPAC Name3,6-dichlorobenzene-1,2-diol
Traditional Name3,6-dichlorocatechol
CAS Registry NumberNot Available
SMILES
OC1=C(Cl)C=CC(Cl)=C1O
InChI Identifier
InChI=1S/C6H4Cl2O2/c7-3-1-2-4(8)6(10)5(3)9/h1-2,9-10H
InChI KeyOLCABUKQCUOXNU-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 3-chlorocatechols. These are chlorocatechols with the chlorine atom attached at position C3 of the benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenols
Sub ClassBenzenediols
Direct Parent3-chlorocatechols
Alternative Parents
Substituents
  • 3-chlorocatechol
  • 1,4-dichlorobenzene
  • 3-halophenol
  • 2-chlorophenol
  • 3-chlorophenol
  • 2-halophenol
  • 1-hydroxy-4-unsubstituted benzenoid
  • Chlorobenzene
  • Halobenzene
  • Aryl chloride
  • Aryl halide
  • Monocyclic benzene moiety
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organooxygen compound
  • Organochloride
  • Organohalogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP2.7ALOGPS
logP2.57ChemAxon
logS-1.5ALOGPS
pKa (Strongest Acidic)7.22ChemAxon
pKa (Strongest Basic)-7.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area40.46 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity39.63 m³·mol⁻¹ChemAxon
Polarizability15.04 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+133.25732859911
AllCCS[M+H-H2O]+128.83132859911
AllCCS[M+Na]+138.57132859911
AllCCS[M+NH4]+137.38232859911
AllCCS[M-H]-123.14232859911
AllCCS[M+Na-2H]-124.71732859911
AllCCS[M+HCOO]-126.49732859911
DeepCCS[M+H]+131.84130932474
DeepCCS[M-H]-129.25130932474
DeepCCS[M-2H]-165.87330932474
DeepCCS[M+Na]+140.92130932474

Predicted Kovats Retention Indices

Not Available
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3,6-dichlorocatechol GC-MS (1 TMS) - 70eV, PositiveNot Available2020-06-30Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3,6-dichlorocatechol GC-MS (2 TMS) - 70eV, PositiveNot Available2020-06-30Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,6-dichlorocatechol 10V, Positive-QTOFsplash10-004i-0900000000-64654adf23881c48de272015-05-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,6-dichlorocatechol 20V, Positive-QTOFsplash10-004i-0900000000-ab2d8c45e80609df9ed72015-05-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,6-dichlorocatechol 40V, Positive-QTOFsplash10-02bf-1900000000-ac0ddf00c6c9a8b4cf2c2015-05-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,6-dichlorocatechol 10V, Negative-QTOFsplash10-004i-0900000000-8ad19c3be83290e7d21d2015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,6-dichlorocatechol 20V, Negative-QTOFsplash10-004i-0900000000-d9fb9b11d261d3ea5e692015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,6-dichlorocatechol 40V, Negative-QTOFsplash10-0006-1900000000-d7debe3fbb08f3283b652015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,6-dichlorocatechol 10V, Positive-QTOFsplash10-004i-0900000000-1d303f12aafff34b7c842021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,6-dichlorocatechol 20V, Positive-QTOFsplash10-004i-1900000000-b4f6a81f455ff4d65d452021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,6-dichlorocatechol 40V, Positive-QTOFsplash10-03e9-9500000000-4ac1e98cb301e885c15a2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,6-dichlorocatechol 10V, Negative-QTOFsplash10-004i-0900000000-0aae30f1abe5bd058ad92021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,6-dichlorocatechol 20V, Negative-QTOFsplash10-001i-9000000000-c2fa753da65a4bac80a12021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,6-dichlorocatechol 40V, Negative-QTOFsplash10-001i-9000000000-c2fa753da65a4bac80a12021-10-21Wishart LabView Spectrum
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 IDFDB030391
KNApSAcK IDNot Available
Chemspider ID30414
KEGG Compound IDC07094
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound32819
PDB IDNot Available
ChEBI ID28318
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