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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:00:22 UTC

Update Date

2021-09-26 22:56:24 UTC

HMDB ID

HMDB0246986

Secondary Accession Numbers

None

Metabolite Identification

Common Name

4-(1-Cyanoethyl)-1,2,3,4-tetrahydronaphthalene-1-carbonitrile

Description

4-(1-Cyanoethyl)-1,2,3,4-tetrahydronaphthalene-1-carbonitrile belongs to the class of organic compounds known as tetralins. These are polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane. Based on a literature review very few articles have been published on 4-(1-Cyanoethyl)-1,2,3,4-tetrahydronaphthalene-1-carbonitrile. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-(1-cyanoethyl)-1,2,3,4-tetrahydronaphthalene-1-carbonitrile is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-(1-Cyanoethyl)-1,2,3,4-tetrahydronaphthalene-1-carbonitrile is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0246986
     RDKit          3D
4-(1-Cyanoethyl)-1,2,3,4-tetrahydronaphthalene-1-carbonitrile
 30 31  0  0  0  0  0  0  0  0999 V2000
    3.3271   -0.4921    0.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9340   -0.9307   -0.2795 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8120   -0.5333   -1.6844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6997   -0.2160   -2.7914 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9312   -0.2128    0.5846 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1525    1.2562    0.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1025    2.0848    0.3777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0833    1.5453   -0.6442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2806    2.3674   -0.6841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2324    3.0134   -0.7187 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4070    0.1689   -0.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7298   -0.2809   -0.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0839   -1.5456    0.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1235   -2.3560    0.6516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8496   -1.8870    0.7953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4473   -0.6253    0.3927 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3557   -0.2723    1.2579 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0808   -1.2740   -0.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6528    0.4270   -0.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8939   -2.0125   -0.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2142   -0.4286    1.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8251    1.6524    1.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6210    1.4315   -0.6451 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1699    3.1034    0.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5809    2.0113    1.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6396    1.4651   -1.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4832    0.3569   -0.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1034   -1.9336   -0.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4157   -3.3605    0.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1073   -2.5225    1.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  3  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  3  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16  5  1  0
 16 11  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  7 24  1  0
  7 25  1  0
  8 26  1  0
 12 27  1  0
 13 28  1  0
 14 29  1  0
 15 30  1  0
M  END


  Mrv1652309112102002D          

 16 17  0  0  0  0            999 V2000
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    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
    0.7145   -0.4125    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
    2.1434   -0.4125    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
    3.5724   -0.4125    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
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -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    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  3  0  0  0  0
  2  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  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  5 14  1  0  0  0  0
  9 14  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  3  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246986

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C#N)C1CCC(C#N)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C14H14N2/c1-10(8-15)12-7-6-11(9-16)13-4-2-3-5-14(12)13/h2-5,10-12H,6-7H2,1H3

> <INCHI_KEY>
FDTQTOKRWQJRAC-UHFFFAOYSA-N

> <FORMULA>
C14H14N2

> <MOLECULAR_WEIGHT>
210.28

> <EXACT_MASS>
210.115698459

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
23.209816777885045

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(1-cyanoethyl)-1,2,3,4-tetrahydronaphthalene-1-carbonitrile

> <ALOGPS_LOGP>
2.79

> <JCHEM_LOGP>
2.7184745433333335

> <ALOGPS_LOGS>
-3.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.845227955699588

> <JCHEM_POLAR_SURFACE_AREA>
47.58

> <JCHEM_REFRACTIVITY>
63.12820000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.17e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(1-cyanoethyl)-1,2,3,4-tetrahydronaphthalene-1-carbonitrile

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0246986
     RDKit          3D
4-(1-Cyanoethyl)-1,2,3,4-tetrahydronaphthalene-1-carbonitrile
 30 31  0  0  0  0  0  0  0  0999 V2000
    3.3271   -0.4921    0.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9340   -0.9307   -0.2795 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8120   -0.5333   -1.6844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6997   -0.2160   -2.7914 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9312   -0.2128    0.5846 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1525    1.2562    0.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1025    2.0848    0.3777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0833    1.5453   -0.6442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2806    2.3674   -0.6841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2324    3.0134   -0.7187 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4070    0.1689   -0.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7298   -0.2809   -0.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0839   -1.5456    0.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1235   -2.3560    0.6516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8496   -1.8870    0.7953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4473   -0.6253    0.3927 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3557   -0.2723    1.2579 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0808   -1.2740   -0.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6528    0.4270   -0.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8939   -2.0125   -0.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2142   -0.4286    1.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8251    1.6524    1.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6210    1.4315   -0.6451 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1699    3.1034    0.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5809    2.0113    1.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6396    1.4651   -1.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4832    0.3569   -0.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1034   -1.9336   -0.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4157   -3.3605    0.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1073   -2.5225    1.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  3  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  3  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16  5  1  0
 16 11  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  7 24  1  0
  7 25  1  0
  8 26  1  0
 12 27  1  0
 13 28  1  0
 14 29  1  0
 15 30  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       5.335  -6.160   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335   0.000   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       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       2.667   3.080   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    5                                                  
CONECT    3    2    4                                                       
CONECT    4    3                                                            
CONECT    5    2    6   14                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   15                                                  
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    5    9                                                  
CONECT   15    8   16                                                       
CONECT   16   15                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END

COMPND    HMDB0246986
HETATM    1  C1  UNL     1       3.327  -0.492   0.164  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.934  -0.931  -0.279  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.812  -0.533  -1.684  1.00  0.00           C  
HETATM    4  N1  UNL     1       1.700  -0.216  -2.791  1.00  0.00           N  
HETATM    5  C4  UNL     1       0.931  -0.213   0.585  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.153   1.256   0.358  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.103   2.085   0.378  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.083   1.545  -0.644  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.281   2.367  -0.684  1.00  0.00           C  
HETATM   10  N2  UNL     1      -3.232   3.013  -0.719  1.00  0.00           N  
HETATM   11  C9  UNL     1      -1.407   0.169  -0.177  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.730  -0.281  -0.341  1.00  0.00           C  
HETATM   13  C11 UNL     1      -3.084  -1.546   0.075  1.00  0.00           C  
HETATM   14  C12 UNL     1      -2.123  -2.356   0.652  1.00  0.00           C  
HETATM   15  C13 UNL     1      -0.850  -1.887   0.795  1.00  0.00           C  
HETATM   16  C14 UNL     1      -0.447  -0.625   0.393  1.00  0.00           C  
HETATM   17  H1  UNL     1       3.356  -0.272   1.258  1.00  0.00           H  
HETATM   18  H2  UNL     1       4.081  -1.274  -0.084  1.00  0.00           H  
HETATM   19  H3  UNL     1       3.653   0.427  -0.364  1.00  0.00           H  
HETATM   20  H4  UNL     1       1.894  -2.013  -0.225  1.00  0.00           H  
HETATM   21  H5  UNL     1       1.214  -0.429   1.663  1.00  0.00           H  
HETATM   22  H6  UNL     1       1.825   1.652   1.145  1.00  0.00           H  
HETATM   23  H7  UNL     1       1.621   1.432  -0.645  1.00  0.00           H  
HETATM   24  H8  UNL     1       0.170   3.103   0.067  1.00  0.00           H  
HETATM   25  H9  UNL     1      -0.581   2.011   1.361  1.00  0.00           H  
HETATM   26  H10 UNL     1      -0.640   1.465  -1.649  1.00  0.00           H  
HETATM   27  H11 UNL     1      -3.483   0.357  -0.794  1.00  0.00           H  
HETATM   28  H12 UNL     1      -4.103  -1.934  -0.035  1.00  0.00           H  
HETATM   29  H13 UNL     1      -2.416  -3.360   0.979  1.00  0.00           H  
HETATM   30  H14 UNL     1      -0.107  -2.523   1.245  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3    5   20
CONECT    3    4    4    4
CONECT    5    6   16   21
CONECT    6    7   22   23
CONECT    7    8   24   25
CONECT    8    9   11   26
CONECT    9   10   10   10
CONECT   11   12   12   16
CONECT   12   13   27
CONECT   13   14   14   28
CONECT   14   15   29
CONECT   15   16   16   30
END

HMDB0246986
     RDKit          3D
4-(1-Cyanoethyl)-1,2,3,4-tetrahydronaphthalene-1-carbonitrile
 30 31  0  0  0  0  0  0  0  0999 V2000
    3.3271   -0.4921    0.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9340   -0.9307   -0.2795 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8120   -0.5333   -1.6844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6997   -0.2160   -2.7914 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9312   -0.2128    0.5846 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1525    1.2562    0.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1025    2.0848    0.3777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0833    1.5453   -0.6442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2806    2.3674   -0.6841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2324    3.0134   -0.7187 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4070    0.1689   -0.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7298   -0.2809   -0.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0839   -1.5456    0.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1235   -2.3560    0.6516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8496   -1.8870    0.7953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4473   -0.6253    0.3927 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3557   -0.2723    1.2579 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0808   -1.2740   -0.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6528    0.4270   -0.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8939   -2.0125   -0.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2142   -0.4286    1.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8251    1.6524    1.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6210    1.4315   -0.6451 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1699    3.1034    0.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5809    2.0113    1.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6396    1.4651   -1.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4832    0.3569   -0.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1034   -1.9336   -0.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4157   -3.3605    0.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1073   -2.5225    1.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  3  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  3  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16  5  1  0
 16 11  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  7 24  1  0
  7 25  1  0
  8 26  1  0
 12 27  1  0
 13 28  1  0
 14 29  1  0
 15 30  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₄H₁₄N₂

Average Molecular Weight

210.28

Monoisotopic Molecular Weight

210.115698459

IUPAC Name

4-(1-cyanoethyl)-1,2,3,4-tetrahydronaphthalene-1-carbonitrile

Traditional Name

4-(1-cyanoethyl)-1,2,3,4-tetrahydronaphthalene-1-carbonitrile

CAS Registry Number

Not Available

SMILES

CC(C#N)C1CCC(C#N)C2=CC=CC=C12

InChI Identifier

InChI=1S/C14H14N2/c1-10(8-15)12-7-6-11(9-16)13-4-2-3-5-14(12)13/h2-5,10-12H,6-7H2,1H3

InChI Key

FDTQTOKRWQJRAC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetralins. These are polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Tetralins

Sub Class

Not Available

Direct Parent

Tetralins

Alternative Parents

Substituents

Tetralin
Nitrile
Carbonitrile
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

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
logP	2.79	ALOGPS
logP	2.72	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	14.85	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	47.58 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	63.13 m³·mol⁻¹	ChemAxon
Polarizability	23.21 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
DeepCCS	[M-2H]-	179.672	30932474
DeepCCS	[M+Na]+	155.038	30932474
AllCCS	[M+H]+	147.1	32859911
AllCCS	[M+H-H2O]+	143.1	32859911
AllCCS	[M+NH4]+	150.8	32859911
AllCCS	[M+Na]+	151.9	32859911
AllCCS	[M-H]-	152.6	32859911
AllCCS	[M+Na-2H]-	152.6	32859911
AllCCS	[M+HCOO]-	152.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-(1-Cyanoethyl)-1,2,3,4-tetrahydronaphthalene-1-carbonitrile	CC(C#N)C1CCC(C#N)C2=CC=CC=C12	2220.8	Standard polar	33892256
4-(1-Cyanoethyl)-1,2,3,4-tetrahydronaphthalene-1-carbonitrile	CC(C#N)C1CCC(C#N)C2=CC=CC=C12	1891.8	Standard non polar	33892256
4-(1-Cyanoethyl)-1,2,3,4-tetrahydronaphthalene-1-carbonitrile	CC(C#N)C1CCC(C#N)C2=CC=CC=C12	1955.8	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-(1-Cyanoethyl)-1,2,3,4-tetrahydronaphthalene-1-carbonitrile GC-MS (Non-derivatized) - 70eV, Positive	splash10-0pb9-1900000000-2b08ef8ab9a9ddc2e03b	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(1-Cyanoethyl)-1,2,3,4-tetrahydronaphthalene-1-carbonitrile 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-(1-Cyanoethyl)-1,2,3,4-tetrahydronaphthalene-1-carbonitrile 10V, Positive-QTOF	splash10-03di-1290000000-75c0e9a7c18e9724c4e2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(1-Cyanoethyl)-1,2,3,4-tetrahydronaphthalene-1-carbonitrile 20V, Positive-QTOF	splash10-001i-0900000000-3be3bbbd97a24907225c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(1-Cyanoethyl)-1,2,3,4-tetrahydronaphthalene-1-carbonitrile 40V, Positive-QTOF	splash10-0zi3-3900000000-d42f77f9cbda683b840a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(1-Cyanoethyl)-1,2,3,4-tetrahydronaphthalene-1-carbonitrile 10V, Negative-QTOF	splash10-0a4i-0980000000-f8403b0614e28d88525c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(1-Cyanoethyl)-1,2,3,4-tetrahydronaphthalene-1-carbonitrile 20V, Negative-QTOF	splash10-0a4l-0940000000-cbb56145fdf3ede68f22	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(1-Cyanoethyl)-1,2,3,4-tetrahydronaphthalene-1-carbonitrile 40V, Negative-QTOF	splash10-0zi0-1900000000-1efb17297e07dedd21fa	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	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

136009

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

154379

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 4-(1-Cyanoethyl)-1,2,3,4-tetrahydronaphthalene-1-carbonitrile (HMDB0246986)

MOL for HMDB0246986 (4-(1-Cyanoethyl)-1,2,3,4-tetrahydronaphthalene-1-carbonitrile)

3D MOL for HMDB0246986 (4-(1-Cyanoethyl)-1,2,3,4-tetrahydronaphthalene-1-carbonitrile)

3D SDF for HMDB0246986 (4-(1-Cyanoethyl)-1,2,3,4-tetrahydronaphthalene-1-carbonitrile)

3D-SDF for HMDB0246986 (4-(1-Cyanoethyl)-1,2,3,4-tetrahydronaphthalene-1-carbonitrile)

PDB for HMDB0246986 (4-(1-Cyanoethyl)-1,2,3,4-tetrahydronaphthalene-1-carbonitrile)

3D PDB for HMDB0246986 (4-(1-Cyanoethyl)-1,2,3,4-tetrahydronaphthalene-1-carbonitrile)

SMILES for HMDB0246986 (4-(1-Cyanoethyl)-1,2,3,4-tetrahydronaphthalene-1-carbonitrile)

INCHI for HMDB0246986 (4-(1-Cyanoethyl)-1,2,3,4-tetrahydronaphthalene-1-carbonitrile)

Structure for HMDB0246986 (4-(1-Cyanoethyl)-1,2,3,4-tetrahydronaphthalene-1-carbonitrile)

3D Structure for HMDB0246986 (4-(1-Cyanoethyl)-1,2,3,4-tetrahydronaphthalene-1-carbonitrile)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra