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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-09 16:14:06 UTC

Update Date

2019-07-23 07:15:38 UTC

HMDB ID

HMDB0061037

Secondary Accession Numbers

HMDB61037

Metabolite Identification

Common Name

4,4'-methanol-bisbenzonitrile

Description

4,4'-methanol-bisbenzonitrile belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups. 4,4'-methanol-bisbenzonitrile is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0061037
     RDKit          3D
4,4'-methanol-bisbenzonitrile
 28 29  0  0  0  0  0  0  0  0999 V2000
   -5.7856    2.2185   -0.0340 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8035    1.6055    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5823    0.8268    0.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8705    0.6087    1.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6989   -0.1425    1.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2533   -0.6713    0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0277   -1.4668   -0.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0242   -2.3932    1.0052 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2067   -0.6518    0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2196    0.7310   -0.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3876    1.4451    0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5888    0.8232    0.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8065    1.5744    0.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7958    2.1658    0.3889 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6050   -0.5508    0.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4155   -1.2629    0.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9675   -0.4499   -1.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1310    0.2905   -1.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2654    1.0476    2.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1923   -0.2734    2.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0579   -2.0468   -1.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1632   -3.3029    0.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2496    1.1984   -0.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571    2.5111   -0.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5440   -1.0651    0.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4623   -2.3558    0.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6418   -0.8574   -2.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6638    0.4442   -2.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  3  0
 12 15  1  0
 15 16  2  0
  6 17  1  0
 17 18  2  0
 18  3  1  0
 16  9  1  0
  4 19  1  0
  5 20  1  0
  7 21  1  0
  8 22  1  0
 10 23  1  0
 11 24  1  0
 15 25  1  0
 16 26  1  0
 17 27  1  0
 18 28  1  0
M  END


  Mrv0541 07091309142D          

 18 19  0  0  0  0            999 V2000
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
 11  1  2  0  0  0  0
 11  2  1  0  0  0  0
 11  9  1  0  0  0  0
 12  3  2  0  0  0  0
 12  4  1  0  0  0  0
 12 10  1  0  0  0  0
 13  5  2  0  0  0  0
 13  6  1  0  0  0  0
 14  7  2  0  0  0  0
 14  8  1  0  0  0  0
 15 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16  9  3  0  0  0  0
 17 10  3  0  0  0  0
 18 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0061037

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(C1=CC=C(C=C1)C#N)C1=CC=C(C=C1)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C15H10N2O/c16-9-11-1-5-13(6-2-11)15(18)14-7-3-12(10-17)4-8-14/h1-8,15,18H

> <INCHI_KEY>
JNJWXPZHWUOYRZ-UHFFFAOYSA-N

> <FORMULA>
C15H10N2O

> <MOLECULAR_WEIGHT>
234.2527

> <EXACT_MASS>
234.079312952

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
24.581446776218375

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(4-cyanophenyl)(hydroxy)methyl]benzonitrile

> <ALOGPS_LOGP>
1.98

> <JCHEM_LOGP>
2.702328612666667

> <ALOGPS_LOGS>
-3.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.606906403683443

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4081391390288616

> <JCHEM_POLAR_SURFACE_AREA>
67.81

> <JCHEM_REFRACTIVITY>
68.5999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.78e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(4-cyanophenyl)(hydroxy)methyl]benzonitrile

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0061037
     RDKit          3D
4,4'-methanol-bisbenzonitrile
 28 29  0  0  0  0  0  0  0  0999 V2000
   -5.7856    2.2185   -0.0340 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8035    1.6055    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5823    0.8268    0.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8705    0.6087    1.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6989   -0.1425    1.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2533   -0.6713    0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0277   -1.4668   -0.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0242   -2.3932    1.0052 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2067   -0.6518    0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2196    0.7310   -0.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3876    1.4451    0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5888    0.8232    0.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8065    1.5744    0.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7958    2.1658    0.3889 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6050   -0.5508    0.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4155   -1.2629    0.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9675   -0.4499   -1.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1310    0.2905   -1.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2654    1.0476    2.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1923   -0.2734    2.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0579   -2.0468   -1.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1632   -3.3029    0.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2496    1.1984   -0.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571    2.5111   -0.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5440   -1.0651    0.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4623   -2.3558    0.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6418   -0.8574   -2.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6638    0.4442   -2.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  3  0
 12 15  1  0
 15 16  2  0
  6 17  1  0
 17 18  2  0
 18  3  1  0
 16  9  1  0
  4 19  1  0
  5 20  1  0
  7 21  1  0
  8 22  1  0
 10 23  1  0
 11 24  1  0
 15 25  1  0
 16 26  1  0
 17 27  1  0
 18 28  1  0
M  END

HEADER    PROTEIN                                 09-JUL-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-JUL-13         0                                  
HETATM    1  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.003   6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       6.668  -3.850   0.000  0.00  0.00           N+0
HETATM   17  N   UNK     0      13.337   7.700   0.000  0.00  0.00           N+0
HETATM   18  O   UNK     0       5.335   4.620   0.000  0.00  0.00           O+0
CONECT    1    5   11                                                       
CONECT    2    6   11                                                       
CONECT    3    7   12                                                       
CONECT    4    8   12                                                       
CONECT    5    1   13                                                       
CONECT    6    2   13                                                       
CONECT    7    3   14                                                       
CONECT    8    4   14                                                       
CONECT    9   11   16                                                       
CONECT   10   12   17                                                       
CONECT   11    1    2    9                                                  
CONECT   12    3    4   10                                                  
CONECT   13    5    6   15                                                  
CONECT   14    7    8   15                                                  
CONECT   15   13   14   18                                                  
CONECT   16    9                                                            
CONECT   17   10                                                            
CONECT   18   15                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   38    0
END

COMPND    HMDB0061037
HETATM    1  N1  UNL     1      -5.786   2.218  -0.034  1.00  0.00           N  
HETATM    2  C1  UNL     1      -4.804   1.605   0.001  1.00  0.00           C  
HETATM    3  C2  UNL     1      -3.582   0.827   0.024  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.870   0.609   1.187  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.699  -0.143   1.188  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.253  -0.671   0.005  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.028  -1.467  -0.040  1.00  0.00           C  
HETATM    8  O1  UNL     1       0.024  -2.393   1.005  1.00  0.00           O  
HETATM    9  C7  UNL     1       1.207  -0.652   0.049  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.220   0.731  -0.070  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.388   1.445   0.019  1.00  0.00           C  
HETATM   12  C10 UNL     1       3.589   0.823   0.229  1.00  0.00           C  
HETATM   13  C11 UNL     1       4.806   1.574   0.321  1.00  0.00           C  
HETATM   14  N2  UNL     1       5.796   2.166   0.389  1.00  0.00           N  
HETATM   15  C12 UNL     1       3.605  -0.551   0.350  1.00  0.00           C  
HETATM   16  C13 UNL     1       2.416  -1.263   0.258  1.00  0.00           C  
HETATM   17  C14 UNL     1      -1.968  -0.450  -1.149  1.00  0.00           C  
HETATM   18  C15 UNL     1      -3.131   0.290  -1.179  1.00  0.00           C  
HETATM   19  H1  UNL     1      -3.265   1.048   2.091  1.00  0.00           H  
HETATM   20  H2  UNL     1      -1.192  -0.273   2.134  1.00  0.00           H  
HETATM   21  H3  UNL     1       0.058  -2.047  -1.003  1.00  0.00           H  
HETATM   22  H4  UNL     1       0.163  -3.303   0.674  1.00  0.00           H  
HETATM   23  H5  UNL     1       0.250   1.198  -0.236  1.00  0.00           H  
HETATM   24  H6  UNL     1       2.357   2.511  -0.077  1.00  0.00           H  
HETATM   25  H7  UNL     1       4.544  -1.065   0.517  1.00  0.00           H  
HETATM   26  H8  UNL     1       2.462  -2.356   0.359  1.00  0.00           H  
HETATM   27  H9  UNL     1      -1.642  -0.857  -2.117  1.00  0.00           H  
HETATM   28  H10 UNL     1      -3.664   0.444  -2.095  1.00  0.00           H  
CONECT    1    2    2    2
CONECT    2    3
CONECT    3    4    4   18
CONECT    4    5   19
CONECT    5    6    6   20
CONECT    6    7   17
CONECT    7    8    9   21
CONECT    8   22
CONECT    9   10   10   16
CONECT   10   11   23
CONECT   11   12   12   24
CONECT   12   13   15
CONECT   13   14   14   14
CONECT   15   16   16   25
CONECT   16   26
CONECT   17   18   18   27
CONECT   18   28
END

HMDB0061037
     RDKit          3D
4,4'-methanol-bisbenzonitrile
 28 29  0  0  0  0  0  0  0  0999 V2000
   -5.7856    2.2185   -0.0340 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8035    1.6055    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5823    0.8268    0.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8705    0.6087    1.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6989   -0.1425    1.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2533   -0.6713    0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0277   -1.4668   -0.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0242   -2.3932    1.0052 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2067   -0.6518    0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2196    0.7310   -0.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3876    1.4451    0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5888    0.8232    0.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8065    1.5744    0.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7958    2.1658    0.3889 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6050   -0.5508    0.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4155   -1.2629    0.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9675   -0.4499   -1.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1310    0.2905   -1.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2654    1.0476    2.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1923   -0.2734    2.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0579   -2.0468   -1.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1632   -3.3029    0.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2496    1.1984   -0.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571    2.5111   -0.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5440   -1.0651    0.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4623   -2.3558    0.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6418   -0.8574   -2.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6638    0.4442   -2.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  3  0
 12 15  1  0
 15 16  2  0
  6 17  1  0
 17 18  2  0
 18  3  1  0
 16  9  1  0
  4 19  1  0
  5 20  1  0
  7 21  1  0
  8 22  1  0
 10 23  1  0
 11 24  1  0
 15 25  1  0
 16 26  1  0
 17 27  1  0
 18 28  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4,4'-Methanolbisbenzonitrile	HMDB
4,4'-Methanol-bisbenzonitrile	MeSH

Chemical Formula

C₁₅H₁₀N₂O

Average Molecular Weight

234.2527

Monoisotopic Molecular Weight

234.079312952

IUPAC Name

4-[(4-cyanophenyl)(hydroxy)methyl]benzonitrile

Traditional Name

4-[(4-cyanophenyl)(hydroxy)methyl]benzonitrile

CAS Registry Number

Not Available

SMILES

OC(C1=CC=C(C=C1)C#N)C1=CC=C(C=C1)C#N

InChI Identifier

InChI=1S/C15H10N2O/c16-9-11-1-5-13(6-2-11)15(18)14-7-3-12(10-17)4-8-14/h1-8,15,18H

InChI Key

JNJWXPZHWUOYRZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylmethanes

Direct Parent

Diphenylmethanes

Alternative Parents

Substituents

Diphenylmethane
Benzonitrile
Secondary alcohol
Nitrile
Carbonitrile
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Aromatic alcohol
Organooxygen compound
Organonitrogen compound
Alcohol
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0061037)

Organ

Kidney (HMDB: HMDB0061037)
Liver (HMDB: HMDB0061037)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0061037)

Cellular substructure

Cytoplasm (HMDB: HMDB0061037)
Membrane (HMDB: HMDB0061037)

Source

Endogenous

Endogenous (HMDB: HMDB0061037)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.028 g/L	ALOGPS
logP	1.98	ALOGPS
logP	2.7	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	13.61	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	67.81 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	68.6 m³·mol⁻¹	ChemAxon
Polarizability	24.58 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	153.69	31661259
DarkChem	[M-H]-	154.339	31661259
DeepCCS	[M+H]+	155.211	30932474
DeepCCS	[M-H]-	152.853	30932474
DeepCCS	[M-2H]-	185.954	30932474
DeepCCS	[M+Na]+	161.304	30932474
AllCCS	[M+H]+	153.6	32859911
AllCCS	[M+H-H2O]+	149.6	32859911
AllCCS	[M+NH4]+	157.4	32859911
AllCCS	[M+Na]+	158.5	32859911
AllCCS	[M-H]-	155.8	32859911
AllCCS	[M+Na-2H]-	155.4	32859911
AllCCS	[M+HCOO]-	155.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4,4'-methanol-bisbenzonitrile	OC(C1=CC=C(C=C1)C#N)C1=CC=C(C=C1)C#N	3201.7	Standard polar	33892256
4,4'-methanol-bisbenzonitrile	OC(C1=CC=C(C=C1)C#N)C1=CC=C(C=C1)C#N	2212.3	Standard non polar	33892256
4,4'-methanol-bisbenzonitrile	OC(C1=CC=C(C=C1)C#N)C1=CC=C(C=C1)C#N	2339.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4,4'-methanol-bisbenzonitrile,1TMS,isomer #1	C[Si](C)(C)OC(C1=CC=C(C#N)C=C1)C1=CC=C(C#N)C=C1	2173.9	Semi standard non polar	33892256
4,4'-methanol-bisbenzonitrile,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(C1=CC=C(C#N)C=C1)C1=CC=C(C#N)C=C1	2387.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 4,4'-methanol-bisbenzonitrile GC-MS (Non-derivatized) - 70eV, Positive	splash10-00lr-6790000000-4d92d66d15bcd1855a13	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4,4'-methanol-bisbenzonitrile GC-MS (1 TMS) - 70eV, Positive	splash10-014i-5090000000-81806eb64846de1f3692	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4,4'-methanol-bisbenzonitrile GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,4'-methanol-bisbenzonitrile 10V, Positive-QTOF	splash10-000i-0090000000-b2680af7ec024e178034	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,4'-methanol-bisbenzonitrile 20V, Positive-QTOF	splash10-000i-0290000000-c7bbd2db094b52f6f667	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,4'-methanol-bisbenzonitrile 40V, Positive-QTOF	splash10-0gc9-8960000000-15d6d68dcd44912fd01c	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,4'-methanol-bisbenzonitrile 10V, Negative-QTOF	splash10-001i-0090000000-10d8f08840d9135cce3b	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,4'-methanol-bisbenzonitrile 20V, Negative-QTOF	splash10-001i-0490000000-5bd535976f42929a2145	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,4'-methanol-bisbenzonitrile 40V, Negative-QTOF	splash10-0udi-1900000000-da6507b09bfa1196872c	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,4'-methanol-bisbenzonitrile 10V, Negative-QTOF	splash10-001i-0090000000-5d8c1b0e4e119c794cb8	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,4'-methanol-bisbenzonitrile 20V, Negative-QTOF	splash10-001i-0950000000-7742f0892ae9a30b145f	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,4'-methanol-bisbenzonitrile 40V, Negative-QTOF	splash10-0udi-0790000000-b4e409a26695dd5d58ae	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,4'-methanol-bisbenzonitrile 10V, Positive-QTOF	splash10-014i-0090000000-f848d9f99f0e2fe7803f	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,4'-methanol-bisbenzonitrile 20V, Positive-QTOF	splash10-014i-0090000000-f848d9f99f0e2fe7803f	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,4'-methanol-bisbenzonitrile 40V, Positive-QTOF	splash10-014i-0290000000-d6ca11dbf3bc169314ea	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Membrane (predicted from logP)

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10466550

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for 4,4'-methanol-bisbenzonitrile (HMDB0061037)

MOL for HMDB0061037 (4,4'-methanol-bisbenzonitrile)

3D MOL for HMDB0061037 (4,4'-methanol-bisbenzonitrile)

3D SDF for HMDB0061037 (4,4'-methanol-bisbenzonitrile)

3D-SDF for HMDB0061037 (4,4'-methanol-bisbenzonitrile)

PDB for HMDB0061037 (4,4'-methanol-bisbenzonitrile)

3D PDB for HMDB0061037 (4,4'-methanol-bisbenzonitrile)

SMILES for HMDB0061037 (4,4'-methanol-bisbenzonitrile)

INCHI for HMDB0061037 (4,4'-methanol-bisbenzonitrile)

Structure for HMDB0061037 (4,4'-methanol-bisbenzonitrile)

3D Structure for HMDB0061037 (4,4'-methanol-bisbenzonitrile)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra