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Showing metabocard for 2H-Benzo[F]isoindole-1-carbonitrile (HMDB0245761)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:48:52 UTC
Update Date2021-09-26 22:54:25 UTC
HMDB IDHMDB0245761
Secondary Accession NumbersNone
Metabolite Identification
Common Name2H-Benzo[F]isoindole-1-carbonitrile
Description2H-Benzo[F]isoindole-1-carbonitrile belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings. Based on a literature review very few articles have been published on 2H-Benzo[F]isoindole-1-carbonitrile. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2h-benzo[f]isoindole-1-carbonitrile is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2H-Benzo[F]isoindole-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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0245761 (2H-Benzo[F]isoindole-1-carbonitrile)

  Mrv1652309112100492D          

 15 17  0  0  0  0            999 V2000
    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
    4.3570   -0.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8419   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3570   -1.4924    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   -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
    4.6119   -2.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8669   -3.0617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  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
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  1 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  3  0  0  0  0
M  END
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3D MOL for HMDB0245761 (2H-Benzo[F]isoindole-1-carbonitrile)

HMDB0245761
     RDKit          3D
2H-Benzo[F]isoindole-1-carbonitrile
 23 25  0  0  0  0  0  0  0  0999 V2000
   -4.2738    2.3857    0.3214 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6387    1.4088    0.2705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8699    0.1961    0.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3208   -1.0760    0.1869 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2741   -1.9326    0.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1192   -1.1792    0.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2127   -1.5327   -0.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2190   -0.5770   -0.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5534   -0.9073   -0.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5437    0.0686   -0.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1979    1.4017   -0.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8582    1.7199   -0.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8607    0.7527   -0.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4770    1.0887    0.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4884    0.1496    0.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3246   -1.3743    0.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3732   -3.0076    0.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5262   -2.5645   -0.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8296   -1.9392   -0.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5884   -0.1751   -0.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9556    2.1930   -0.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5559    2.7628   -0.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7415    2.1381    0.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15  3  2  0
 15  6  1  0
 13  8  1  0
  4 16  1  0
  5 17  1  0
  7 18  1  0
  9 19  1  0
 10 20  1  0
 11 21  1  0
 12 22  1  0
 14 23  1  0
M  END
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3D SDF for HMDB0245761 (2H-Benzo[F]isoindole-1-carbonitrile)

  Mrv1652309112100492D          

 15 17  0  0  0  0            999 V2000
    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
    4.3570   -0.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8419   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3570   -1.4924    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   -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
    4.6119   -2.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8669   -3.0617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  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
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  1 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  3  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245761

> <DATABASE_NAME>
hmdb

> <SMILES>
N#CC1=C2C=C3C=CC=CC3=CC2=CN1

> <INCHI_IDENTIFIER>
InChI=1S/C13H8N2/c14-7-13-12-6-10-4-2-1-3-9(10)5-11(12)8-15-13/h1-6,8,15H

> <INCHI_KEY>
OLVUIXNBDVBFJI-UHFFFAOYSA-N

> <FORMULA>
C13H8N2

> <MOLECULAR_WEIGHT>
192.221

> <EXACT_MASS>
192.068748266

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
20.74071222707801

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2H-benzo[f]isoindole-1-carbonitrile

> <ALOGPS_LOGP>
3.65

> <JCHEM_LOGP>
2.8081807539999994

> <ALOGPS_LOGS>
-3.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.946202580239497

> <JCHEM_POLAR_SURFACE_AREA>
39.58

> <JCHEM_REFRACTIVITY>
59.31630000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.23e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2H-benzo[f]isoindole-1-carbonitrile

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0245761 (2H-Benzo[F]isoindole-1-carbonitrile)

HMDB0245761
     RDKit          3D
2H-Benzo[F]isoindole-1-carbonitrile
 23 25  0  0  0  0  0  0  0  0999 V2000
   -4.2738    2.3857    0.3214 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6387    1.4088    0.2705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8699    0.1961    0.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3208   -1.0760    0.1869 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2741   -1.9326    0.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1192   -1.1792    0.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2127   -1.5327   -0.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2190   -0.5770   -0.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5534   -0.9073   -0.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5437    0.0686   -0.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1979    1.4017   -0.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8582    1.7199   -0.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8607    0.7527   -0.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4770    1.0887    0.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4884    0.1496    0.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3246   -1.3743    0.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3732   -3.0076    0.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5262   -2.5645   -0.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8296   -1.9392   -0.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5884   -0.1751   -0.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9556    2.1930   -0.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5559    2.7628   -0.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7415    2.1381    0.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15  3  2  0
 15  6  1  0
 13  8  1  0
  4 16  1  0
  5 17  1  0
  7 18  1  0
  9 19  1  0
 10 20  1  0
 11 21  1  0
 12 22  1  0
 14 23  1  0
M  END
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PDB for HMDB0245761 (2H-Benzo[F]isoindole-1-carbonitrile)

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  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.133  -0.294   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       9.038  -1.540   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       8.133  -2.786   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       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.609  -4.251   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       9.085  -5.715   0.000  0.00  0.00           N+0
CONECT    1    2   13                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   11                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    9                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   14                                                  
CONECT    9    8    5   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10    3   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12    1                                                       
CONECT   14    8   15                                                       
CONECT   15   14                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   34    0
END
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3D PDB for HMDB0245761 (2H-Benzo[F]isoindole-1-carbonitrile)

COMPND    HMDB0245761
HETATM    1  N1  UNL     1      -4.274   2.386   0.321  1.00  0.00           N  
HETATM    2  C1  UNL     1      -3.639   1.409   0.271  1.00  0.00           C  
HETATM    3  C2  UNL     1      -2.870   0.196   0.190  1.00  0.00           C  
HETATM    4  N2  UNL     1      -3.321  -1.076   0.187  1.00  0.00           N  
HETATM    5  C3  UNL     1      -2.274  -1.933   0.098  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.119  -1.179   0.043  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.213  -1.533  -0.052  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.219  -0.577  -0.092  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.553  -0.907  -0.187  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.544   0.069  -0.226  1.00  0.00           C  
HETATM   11  C9  UNL     1       3.198   1.402  -0.169  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.858   1.720  -0.075  1.00  0.00           C  
HETATM   13  C11 UNL     1       0.861   0.753  -0.036  1.00  0.00           C  
HETATM   14  C12 UNL     1      -0.477   1.089   0.059  1.00  0.00           C  
HETATM   15  C13 UNL     1      -1.488   0.150   0.100  1.00  0.00           C  
HETATM   16  H1  UNL     1      -4.325  -1.374   0.244  1.00  0.00           H  
HETATM   17  H2  UNL     1      -2.373  -3.008   0.077  1.00  0.00           H  
HETATM   18  H3  UNL     1       0.526  -2.564  -0.098  1.00  0.00           H  
HETATM   19  H4  UNL     1       2.830  -1.939  -0.231  1.00  0.00           H  
HETATM   20  H5  UNL     1       4.588  -0.175  -0.299  1.00  0.00           H  
HETATM   21  H6  UNL     1       3.956   2.193  -0.198  1.00  0.00           H  
HETATM   22  H7  UNL     1       1.556   2.763  -0.029  1.00  0.00           H  
HETATM   23  H8  UNL     1      -0.742   2.138   0.103  1.00  0.00           H  
CONECT    1    2    2    2
CONECT    2    3
CONECT    3    4   15   15
CONECT    4    5   16
CONECT    5    6    6   17
CONECT    6    7   15
CONECT    7    8    8   18
CONECT    8    9   13
CONECT    9   10   10   19
CONECT   10   11   20
CONECT   11   12   12   21
CONECT   12   13   22
CONECT   13   14   14
CONECT   14   15   23
END
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SMILES for HMDB0245761 (2H-Benzo[F]isoindole-1-carbonitrile)

N#CC1=C2C=C3C=CC=CC3=CC2=CN1
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INCHI for HMDB0245761 (2H-Benzo[F]isoindole-1-carbonitrile)

InChI=1S/C13H8N2/c14-7-13-12-6-10-4-2-1-3-9(10)5-11(12)8-15-13/h1-6,8,15H
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC13H8N2
Average Molecular Weight192.221
Monoisotopic Molecular Weight192.068748266
IUPAC Name2H-benzo[f]isoindole-1-carbonitrile
Traditional Name2H-benzo[f]isoindole-1-carbonitrile
CAS Registry NumberNot Available
SMILES
N#CC1=C2C=C3C=CC=CC3=CC2=CN1
InChI Identifier
InChI=1S/C13H8N2/c14-7-13-12-6-10-4-2-1-3-9(10)5-11(12)8-15-13/h1-6,8,15H
InChI KeyOLVUIXNBDVBFJI-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
KingdomOrganic compounds
Super ClassBenzenoids
ClassNaphthalenes
Sub ClassNot Available
Direct ParentNaphthalenes
Alternative Parents
Substituents
  • Naphthalene
  • Isoindole or derivatives
  • Isoindole
  • Substituted pyrrole
  • Heteroaromatic compound
  • Pyrrole
  • Azacycle
  • Organoheterocyclic compound
  • Nitrile
  • Carbonitrile
  • Organic nitrogen compound
  • Cyanide
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
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
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
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 ID14315707
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14275443
PDB IDNot Available
ChEBI IDNot Available
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 References
  1. 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 ]