Showing metabocard for (1R,6S)-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylic acid (MMDBc0054705)

Pharmaceutical
Xenobiotic
Record Information
Version2.0
StatusDetected and Quantified
Creation Date2022-06-06 16:06:04 UTC
Update Date2025-10-07 16:08:38 UTC
Metabolite IDMMDBc0054705
Metabolite Identification
Common Name(1R,6S)-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylic acid
Description(1R,6S)-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylic acid is a polyphenolic compound. There is little literature available on this metabolite, indicating that further research may be needed to fully understand its biological significance and potential applications.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f2e309ce090>

SKA
  Mrv0541 02241214102D          

 12 13  0  0  0  0            999 V2000
   -0.1839    1.8361    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1839    1.0111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5306    0.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2450    1.0111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9595    0.5986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9595   -0.2264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2450   -0.6389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5306   -0.2264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1839   -0.6389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8984   -0.2264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8984    0.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6128    1.0111    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
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007f2e309ce090>

HMDB0247292
     RDKit          3D
7,8-Dichloro-1,2,3,4-tetrahydroisoquinoline
 21 22  0  0  0  0  0  0  0  0999 V2000
    4.1606    1.2328   -0.6590 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6113    0.4840   -0.3122 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5532   -0.8550   -0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3404   -1.4299    0.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1834   -0.6879    0.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2306    0.6480   -0.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4595    1.2148   -0.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5203    2.9304   -0.7297 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9924    1.5056   -0.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0879    0.7667    0.4283 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1952   -0.5543   -0.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0916   -1.3938    0.5362 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4500   -1.4842    0.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3290   -2.5073    0.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1638    1.7276   -1.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8408    2.4238    0.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9683    1.2862    0.4922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8977   -0.5149   -1.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1773   -1.0159   -0.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1014   -2.4312    0.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3219   -1.3455    1.6393 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
  6  7  2  0
  7  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  7  2  1  0
 12  5  1  0
  3 13  1  0
  4 14  1  0
  9 15  1  0
  9 16  1  0
 10 17  1  0
 11 18  1  0
 11 19  1  0
 12 20  1  0
 12 21  1  0
M  END
Download

3D SDF for #<Metabolite:0x00007f2e309ce090>

SKA
  Mrv0541 02241214102D          

 12 13  0  0  0  0            999 V2000
   -0.1839    1.8361    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1839    1.0111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5306    0.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2450    1.0111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9595    0.5986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9595   -0.2264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2450   -0.6389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5306   -0.2264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1839   -0.6389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8984   -0.2264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8984    0.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6128    1.0111    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
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0054705

> <DATABASE_NAME>
MIME

> <SMILES>
ClC1=CC=C2CCNCC2=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C9H9Cl2N/c10-8-2-1-6-3-4-12-5-7(6)9(8)11/h1-2,12H,3-5H2

> <INCHI_KEY>
WFPUBEDBBOGGIQ-UHFFFAOYSA-N

> <FORMULA>
C9H9Cl2N

> <MOLECULAR_WEIGHT>
202.08

> <EXACT_MASS>
201.011204707

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
19.817266838952193

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7,8-dichloro-1,2,3,4-tetrahydroisoquinoline

> <ALOGPS_LOGP>
2.68

> <JCHEM_LOGP>
2.7795725046666666

> <ALOGPS_LOGS>
-3.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.351108045251497

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
52.2252

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.39e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7,8-dichloro-1,2,3,4-tetrahydroisoquinoline

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for #<Metabolite:0x00007f2e309ce090>

HMDB0247292
     RDKit          3D
7,8-Dichloro-1,2,3,4-tetrahydroisoquinoline
 21 22  0  0  0  0  0  0  0  0999 V2000
    4.1606    1.2328   -0.6590 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6113    0.4840   -0.3122 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5532   -0.8550   -0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3404   -1.4299    0.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1834   -0.6879    0.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2306    0.6480   -0.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4595    1.2148   -0.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5203    2.9304   -0.7297 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9924    1.5056   -0.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0879    0.7667    0.4283 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1952   -0.5543   -0.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0916   -1.3938    0.5362 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4500   -1.4842    0.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3290   -2.5073    0.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1638    1.7276   -1.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8408    2.4238    0.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9683    1.2862    0.4922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8977   -0.5149   -1.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1773   -1.0159   -0.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1014   -2.4312    0.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3219   -1.3455    1.6393 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
  6  7  2  0
  7  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  7  2  1  0
 12  5  1  0
  3 13  1  0
  4 14  1  0
  9 15  1  0
  9 16  1  0
 10 17  1  0
 11 18  1  0
 11 19  1  0
 12 20  1  0
 12 21  1  0
M  END
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PDB for #<Metabolite:0x00007f2e309ce090>

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: SKA                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1 Cl   UNK     0      -0.343   3.427   0.000  0.00  0.00          Cl+0
HETATM    2  C   UNK     0      -0.343   1.887   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.990   1.117   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.324   1.887   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       3.658   1.117   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       3.658  -0.423   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.324  -1.193   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.990  -0.423   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.343  -1.193   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.677  -0.423   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.677   1.117   0.000  0.00  0.00           C+0
HETATM   12 Cl   UNK     0      -3.011   1.887   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    3    7    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11    2   10   12                                                  
CONECT   12   11                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   26    0
END
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3D PDB for #<Metabolite:0x00007f2e309ce090>

COMPND    HMDB0247292
HETATM    1 CL1  UNL     1       4.161   1.233  -0.659  1.00  0.00          CL  
HETATM    2  C1  UNL     1       2.611   0.484  -0.312  1.00  0.00           C  
HETATM    3  C2  UNL     1       2.553  -0.855  -0.007  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.340  -1.430   0.261  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.183  -0.688   0.231  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.231   0.648  -0.072  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.460   1.215  -0.341  1.00  0.00           C  
HETATM    8 CL2  UNL     1       1.520   2.930  -0.730  1.00  0.00          CL  
HETATM    9  C7  UNL     1      -0.992   1.506  -0.120  1.00  0.00           C  
HETATM   10  N1  UNL     1      -2.088   0.767   0.428  1.00  0.00           N  
HETATM   11  C8  UNL     1      -2.195  -0.554  -0.122  1.00  0.00           C  
HETATM   12  C9  UNL     1      -1.092  -1.394   0.536  1.00  0.00           C  
HETATM   13  H1  UNL     1       3.450  -1.484   0.028  1.00  0.00           H  
HETATM   14  H2  UNL     1       1.329  -2.507   0.503  1.00  0.00           H  
HETATM   15  H3  UNL     1      -1.164   1.728  -1.194  1.00  0.00           H  
HETATM   16  H4  UNL     1      -0.841   2.424   0.489  1.00  0.00           H  
HETATM   17  H5  UNL     1      -2.968   1.286   0.492  1.00  0.00           H  
HETATM   18  H6  UNL     1      -1.898  -0.515  -1.210  1.00  0.00           H  
HETATM   19  H7  UNL     1      -3.177  -1.016  -0.032  1.00  0.00           H  
HETATM   20  H8  UNL     1      -1.101  -2.431   0.192  1.00  0.00           H  
HETATM   21  H9  UNL     1      -1.322  -1.346   1.639  1.00  0.00           H  
CONECT    1    2
CONECT    2    3    3    7
CONECT    3    4   13
CONECT    4    5    5   14
CONECT    5    6   12
CONECT    6    7    7    9
CONECT    7    8
CONECT    9   10   15   16
CONECT   10   11   17
CONECT   11   12   18   19
CONECT   12   20   21
END
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SMILES for #<Metabolite:0x00007f2e309ce090>

ClC1=CC=C2CCNCC2=C1Cl
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INCHI for #<Metabolite:0x00007f2e309ce090>

InChI=1S/C9H9Cl2N/c10-8-2-1-6-3-4-12-5-7(6)9(8)11/h1-2,12H,3-5H2
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Synonyms
ValueSource
SK And F 64139MeSH
SK And F-64139MeSH
DCTQMeSH
Molecular FormulaC9H9Cl2N
Average Mass202.08
Monoisotopic Mass201.011204707
IUPAC Name7,8-dichloro-1,2,3,4-tetrahydroisoquinoline
Traditional Name7,8-dichloro-1,2,3,4-tetrahydroisoquinoline
CAS Registry NumberNot Available
SMILES
ClC1=CC=C2CCNCC2=C1Cl
InChI Identifier
InChI=1S/C9H9Cl2N/c10-8-2-1-6-3-4-12-5-7(6)9(8)11/h1-2,12H,3-5H2
InChI KeyWFPUBEDBBOGGIQ-UHFFFAOYSA-N