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Showing metabocard for 1H-Imidazole, 2-(2-benzofuranyl)-4,5-dihydro- (HMDB0245038)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:08:58 UTC
Update Date2021-09-26 22:53:13 UTC
HMDB IDHMDB0245038
Secondary Accession NumbersNone
Metabolite Identification
Common Name1H-Imidazole, 2-(2-benzofuranyl)-4,5-dihydro-
Description2-(1-benzofuran-2-yl)-4,5-dihydro-1H-imidazole belongs to the class of organic compounds known as benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. Based on a literature review very few articles have been published on 2-(1-benzofuran-2-yl)-4,5-dihydro-1H-imidazole. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1h-imidazole, 2-(2-benzofuranyl)-4,5-dihydro- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1H-Imidazole, 2-(2-benzofuranyl)-4,5-dihydro- 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 HMDB0245038 (1H-Imidazole, 2-(2-benzofuranyl)-4,5-dihydro-)


  Mrv1533004241521142D          

 14 16  0  0  0  0            999 V2000
   -1.4407   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4407   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6561   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6561   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 O   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  2  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  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
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
  6 14  1  0  0  0  0
M  END
Download

3D MOL for HMDB0245038 (1H-Imidazole, 2-(2-benzofuranyl)-4,5-dihydro-)

HMDB0245038
     RDKit          3D
1H-Imidazole, 2-(2-benzofuranyl)-4,5-dihydro-
 24 26  0  0  0  0  0  0  0  0999 V2000
   -4.2081    0.1346    0.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9888    1.0562   -0.8248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6916    1.3642   -1.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5965    0.7759   -0.5603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3025    0.8812   -0.6944 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3460    0.1136    0.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069   -0.0264    0.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6637    0.6177   -0.4570 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0042    0.2648   -0.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8188   -1.0322    0.6557 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4715   -0.8884    1.1664 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6021   -0.5656    0.8710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8223   -0.1465    0.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1107   -0.4573    0.7939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2141   -0.1078    0.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8491    1.5078   -1.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5561    2.0936   -1.9665 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6804    0.1555   -0.9657 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3681    1.0169    0.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8761   -1.8611   -0.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5684   -1.1203    1.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0218   -1.2954    2.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4089   -1.3008    1.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2751   -1.1802    1.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  6 12  2  0
 12 13  1  0
 13 14  2  0
 14  1  1  0
 13  4  1  0
 11  7  1  0
  1 15  1  0
  2 16  1  0
  3 17  1  0
  9 18  1  0
  9 19  1  0
 10 20  1  0
 10 21  1  0
 11 22  1  0
 12 23  1  0
 14 24  1  0
M  END
Download

3D SDF for HMDB0245038 (1H-Imidazole, 2-(2-benzofuranyl)-4,5-dihydro-)


  Mrv1533004241521142D          

 14 16  0  0  0  0            999 V2000
   -1.4407   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4407   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6561   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6561   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 O   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  2  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  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
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
  6 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245038

> <DATABASE_NAME>
hmdb

> <SMILES>
C1CN=C(N1)C1=CC2=CC=CC=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C11H10N2O/c1-2-4-9-8(3-1)7-10(14-9)11-12-5-6-13-11/h1-4,7H,5-6H2,(H,12,13)

> <INCHI_KEY>
YTJOHEUHUVBKSB-UHFFFAOYSA-N

> <FORMULA>
C11H10N2O

> <MOLECULAR_WEIGHT>
186.214

> <EXACT_MASS>
186.07931295

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
20.316059532435723

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(1-benzofuran-2-yl)-4,5-dihydro-1H-imidazole

> <ALOGPS_LOGP>
1.71

> <JCHEM_LOGP>
1.3025993359999997

> <ALOGPS_LOGS>
-2.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.016864168848426

> <JCHEM_POLAR_SURFACE_AREA>
37.53

> <JCHEM_REFRACTIVITY>
53.736500000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.99e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(1-benzofuran-2-yl)-4,5-dihydro-1H-imidazole

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0245038 (1H-Imidazole, 2-(2-benzofuranyl)-4,5-dihydro-)

HMDB0245038
     RDKit          3D
1H-Imidazole, 2-(2-benzofuranyl)-4,5-dihydro-
 24 26  0  0  0  0  0  0  0  0999 V2000
   -4.2081    0.1346    0.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9888    1.0562   -0.8248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6916    1.3642   -1.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5965    0.7759   -0.5603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3025    0.8812   -0.6944 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3460    0.1136    0.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069   -0.0264    0.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6637    0.6177   -0.4570 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0042    0.2648   -0.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8188   -1.0322    0.6557 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4715   -0.8884    1.1664 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6021   -0.5656    0.8710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8223   -0.1465    0.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1107   -0.4573    0.7939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2141   -0.1078    0.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8491    1.5078   -1.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5561    2.0936   -1.9665 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6804    0.1555   -0.9657 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3681    1.0169    0.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8761   -1.8611   -0.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5684   -1.1203    1.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0218   -1.2954    2.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4089   -1.3008    1.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2751   -1.1802    1.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  6 12  2  0
 12 13  1  0
 13 14  2  0
 14  1  1  0
 13  4  1  0
 11  7  1  0
  1 15  1  0
  2 16  1  0
  3 17  1  0
  9 18  1  0
  9 19  1  0
 10 20  1  0
 10 21  1  0
 11 22  1  0
 12 23  1  0
 14 24  1  0
M  END
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PDB for HMDB0245038 (1H-Imidazole, 2-(2-benzofuranyl)-4,5-dihydro-)

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      -2.689  -2.073   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.689  -0.533   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -1.225  -0.057   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -0.320  -1.303   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      -1.225  -2.549   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.126  -0.057   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.258  -0.533   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.126  -2.549   0.000  0.00  0.00           O+0
CONECT    1    2    5                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4    1                                                       
CONECT    6    4    7   14                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    8   14                                                  
CONECT   14   13    6                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   32    0
END
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3D PDB for HMDB0245038 (1H-Imidazole, 2-(2-benzofuranyl)-4,5-dihydro-)

COMPND    HMDB0245038
HETATM    1  C1  UNL     1      -4.208   0.135   0.173  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.989   1.056  -0.825  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.692   1.364  -1.178  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.597   0.776  -0.560  1.00  0.00           C  
HETATM    5  O1  UNL     1      -0.302   0.881  -0.694  1.00  0.00           O  
HETATM    6  C5  UNL     1       0.346   0.114   0.123  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.807  -0.026   0.251  1.00  0.00           C  
HETATM    8  N1  UNL     1       2.664   0.618  -0.457  1.00  0.00           N  
HETATM    9  C7  UNL     1       4.004   0.265  -0.097  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.819  -1.032   0.656  1.00  0.00           C  
HETATM   11  N2  UNL     1       2.471  -0.888   1.166  1.00  0.00           N  
HETATM   12  C9  UNL     1      -0.602  -0.566   0.871  1.00  0.00           C  
HETATM   13  C10 UNL     1      -1.822  -0.146   0.438  1.00  0.00           C  
HETATM   14  C11 UNL     1      -3.111  -0.457   0.794  1.00  0.00           C  
HETATM   15  H1  UNL     1      -5.214  -0.108   0.450  1.00  0.00           H  
HETATM   16  H2  UNL     1      -4.849   1.508  -1.298  1.00  0.00           H  
HETATM   17  H3  UNL     1      -2.556   2.094  -1.966  1.00  0.00           H  
HETATM   18  H4  UNL     1       4.680   0.155  -0.966  1.00  0.00           H  
HETATM   19  H5  UNL     1       4.368   1.017   0.632  1.00  0.00           H  
HETATM   20  H6  UNL     1       3.876  -1.861  -0.071  1.00  0.00           H  
HETATM   21  H7  UNL     1       4.568  -1.120   1.470  1.00  0.00           H  
HETATM   22  H8  UNL     1       2.022  -1.295   2.008  1.00  0.00           H  
HETATM   23  H9  UNL     1      -0.409  -1.301   1.661  1.00  0.00           H  
HETATM   24  H10 UNL     1      -3.275  -1.180   1.576  1.00  0.00           H  
CONECT    1    2    2   14   15
CONECT    2    3   16
CONECT    3    4    4   17
CONECT    4    5   13
CONECT    5    6
CONECT    6    7   12   12
CONECT    7    8    8   11
CONECT    8    9
CONECT    9   10   18   19
CONECT   10   11   20   21
CONECT   11   22
CONECT   12   13   23
CONECT   13   14   14
CONECT   14   24
END
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SMILES for HMDB0245038 (1H-Imidazole, 2-(2-benzofuranyl)-4,5-dihydro-)

C1CN=C(N1)C1=CC2=CC=CC=C2O1
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INCHI for HMDB0245038 (1H-Imidazole, 2-(2-benzofuranyl)-4,5-dihydro-)

InChI=1S/C11H10N2O/c1-2-4-9-8(3-1)7-10(14-9)11-12-5-6-13-11/h1-4,7H,5-6H2,(H,12,13)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-BFiChEMBL
(3H)2-BFIMeSH
2-(2-Benzofuranyl)-2-imidazolineMeSH
Chemical FormulaC11H10N2O
Average Molecular Weight186.214
Monoisotopic Molecular Weight186.07931295
IUPAC Name2-(1-benzofuran-2-yl)-4,5-dihydro-1H-imidazole
Traditional Name2-(1-benzofuran-2-yl)-4,5-dihydro-1H-imidazole
CAS Registry NumberNot Available
SMILES
C1CN=C(N1)C1=CC2=CC=CC=C2O1
InChI Identifier
InChI=1S/C11H10N2O/c1-2-4-9-8(3-1)7-10(14-9)11-12-5-6-13-11/h1-4,7H,5-6H2,(H,12,13)
InChI KeyYTJOHEUHUVBKSB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzofurans
Sub ClassNot Available
Direct ParentBenzofurans
Alternative Parents
Substituents
  • Benzofuran
  • Benzenoid
  • Imidolactam
  • Furan
  • 2-imidazoline
  • Heteroaromatic compound
  • Azacycle
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Carboximidamide
  • Amidine
  • Carboxylic acid amidine
  • Oxacycle
  • Organopnictogen compound
  • Organic oxygen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
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
logP1.71ALOGPS
logP1.3ChemAxon
logS-3ALOGPS
pKa (Strongest Basic)5.02ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.53 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity53.74 m³·mol⁻¹ChemAxon
Polarizability20.32 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+139.0830932474
DeepCCS[M-H]-136.20630932474
DeepCCS[M-2H]-172.27630932474
DeepCCS[M+Na]+147.81530932474
AllCCS[M+H]+140.032859911
AllCCS[M+H-H2O]+135.532859911
AllCCS[M+NH4]+144.232859911
AllCCS[M+Na]+145.432859911
AllCCS[M-H]-143.432859911
AllCCS[M+Na-2H]-143.432859911
AllCCS[M+HCOO]-143.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1H-Imidazole, 2-(2-benzofuranyl)-4,5-dihydro-C1CN=C(N1)C1=CC2=CC=CC=C2O12681.7Standard polar33892256
1H-Imidazole, 2-(2-benzofuranyl)-4,5-dihydro-C1CN=C(N1)C1=CC2=CC=CC=C2O11812.9Standard non polar33892256
1H-Imidazole, 2-(2-benzofuranyl)-4,5-dihydro-C1CN=C(N1)C1=CC2=CC=CC=C2O11921.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
1H-Imidazole, 2-(2-benzofuranyl)-4,5-dihydro-,1TMS,isomer #1C[Si](C)(C)N1CCN=C1C1=CC2=CC=CC=C2O11986.8Semi standard non polar33892256
1H-Imidazole, 2-(2-benzofuranyl)-4,5-dihydro-,1TMS,isomer #1C[Si](C)(C)N1CCN=C1C1=CC2=CC=CC=C2O12022.3Standard non polar33892256
1H-Imidazole, 2-(2-benzofuranyl)-4,5-dihydro-,1TMS,isomer #1C[Si](C)(C)N1CCN=C1C1=CC2=CC=CC=C2O12779.6Standard polar33892256
1H-Imidazole, 2-(2-benzofuranyl)-4,5-dihydro-,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1CCN=C1C1=CC2=CC=CC=C2O12237.0Semi standard non polar33892256
1H-Imidazole, 2-(2-benzofuranyl)-4,5-dihydro-,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1CCN=C1C1=CC2=CC=CC=C2O12229.2Standard non polar33892256
1H-Imidazole, 2-(2-benzofuranyl)-4,5-dihydro-,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1CCN=C1C1=CC2=CC=CC=C2O12906.3Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1H-Imidazole, 2-(2-benzofuranyl)-4,5-dihydro- GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-7900000000-e11a8c7932a68c87f6192021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1H-Imidazole, 2-(2-benzofuranyl)-4,5-dihydro- GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1H-Imidazole, 2-(2-benzofuranyl)-4,5-dihydro- 10V, Positive-QTOFsplash10-000i-0900000000-e09d74d6ab225fbeff542021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1H-Imidazole, 2-(2-benzofuranyl)-4,5-dihydro- 20V, Positive-QTOFsplash10-000i-1900000000-ec26f9ee8f58503429462021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1H-Imidazole, 2-(2-benzofuranyl)-4,5-dihydro- 40V, Positive-QTOFsplash10-0006-4900000000-b4b602b4fff5c5c7a7dc2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1H-Imidazole, 2-(2-benzofuranyl)-4,5-dihydro- 10V, Negative-QTOFsplash10-000i-1900000000-3d09d62155d8edfe50372021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1H-Imidazole, 2-(2-benzofuranyl)-4,5-dihydro- 20V, Negative-QTOFsplash10-014r-4900000000-6ea653c69436016447ae2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1H-Imidazole, 2-(2-benzofuranyl)-4,5-dihydro- 40V, Negative-QTOFsplash10-014l-5900000000-100cf31b6d65b66845842021-10-12Wishart LabView Spectrum
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 ID2338638
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
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 ]