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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 23:40:26 UTC

Update Date

2021-09-26 22:55:52 UTC

HMDB ID

HMDB0246655

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1,1,2-Trimethyl-1H-benzo[E]indole

Description

1,1,2-Trimethyl-1H-benzo[E]indole 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 1,1,2-Trimethyl-1H-benzo[E]indole. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1,1,2-trimethyl-1h-benzo[e]indole is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1,1,2-Trimethyl-1H-benzo[E]indole 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

HMDB0246655
     RDKit          3D
1,1,2-Trimethyl-1H-benzo[E]indole
 31 33  0  0  0  0  0  0  0  0999 V2000
   -3.8148    0.5749    0.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3342    0.7611   -0.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7569    1.7996   -0.5253 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3459    1.6308   -0.6140 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6799    2.4681   -1.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9847    2.0443   -1.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2930    0.7840   -0.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6068    0.3625   -0.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9035   -0.8965   -0.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8849   -1.7101    0.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5567   -1.2826    0.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2670   -0.0226   -0.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0549    0.3723   -0.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3183   -0.2768    0.2603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3723   -0.6295    1.7136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6388   -1.4813   -0.6035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9584    0.0465    1.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2923    1.5800    0.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2473   -0.0155   -0.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4198    3.4455   -1.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7981    2.6938   -1.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4169    1.0025   -0.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9166   -1.2820   -0.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0921   -2.7011    0.7542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7495   -1.8918    0.6859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3933   -0.4333    2.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7429   -1.6622    1.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0961    0.0467    2.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0249   -1.4189   -1.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4478   -2.4464   -0.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7305   -1.4619   -0.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 14  2  1  0
 13  4  1  0
 12  7  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  5 20  1  0
  6 21  1  0
  8 22  1  0
  9 23  1  0
 10 24  1  0
 11 25  1  0
 15 26  1  0
 15 27  1  0
 15 28  1  0
 16 29  1  0
 16 30  1  0
 16 31  1  0
M  END

  Mrv1572004221604272D          

 16 18  0  0  0  0            999 V2000
    0.6989   -0.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7740   -0.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8462   -0.7329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1704    0.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7804   -0.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7358    1.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9558   -0.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766    1.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6520    1.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4002    0.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9112    1.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5212    0.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2620    1.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6966    0.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1640   -0.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4608    0.8656    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  9  8  2  0  0  0  0
 10  1  1  0  0  0  0
 11  6  2  0  0  0  0
 11  8  1  0  0  0  0
 12  7  2  0  0  0  0
 12 11  1  0  0  0  0
 13  9  1  0  0  0  0
 14 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15  2  1  0  0  0  0
 15  3  1  0  0  0  0
 15 10  1  0  0  0  0
 15 14  1  0  0  0  0
 16 10  2  0  0  0  0
 16 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246655

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=NC2=C(C3=CC=CC=C3C=C2)C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C15H15N/c1-10-15(2,3)14-12-7-5-4-6-11(12)8-9-13(14)16-10/h4-9H,1-3H3

> <INCHI_KEY>
WJZSZXCWMATYFX-UHFFFAOYSA-N

> <FORMULA>
C15H15N

> <MOLECULAR_WEIGHT>
209.292

> <EXACT_MASS>
209.120449487

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
24.587431090353636

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,1,2-trimethyl-1H-benzo[e]indole

> <ALOGPS_LOGP>
4.38

> <JCHEM_LOGP>
4.217609717

> <ALOGPS_LOGS>
-5.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.977210493797531

> <JCHEM_POLAR_SURFACE_AREA>
12.36

> <JCHEM_REFRACTIVITY>
69.13000000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,1,2-trimethylbenzo[e]indole

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0246655
     RDKit          3D
1,1,2-Trimethyl-1H-benzo[E]indole
 31 33  0  0  0  0  0  0  0  0999 V2000
   -3.8148    0.5749    0.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3342    0.7611   -0.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7569    1.7996   -0.5253 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3459    1.6308   -0.6140 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6799    2.4681   -1.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9847    2.0443   -1.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2930    0.7840   -0.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6068    0.3625   -0.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9035   -0.8965   -0.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8849   -1.7101    0.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5567   -1.2826    0.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2670   -0.0226   -0.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0549    0.3723   -0.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3183   -0.2768    0.2603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3723   -0.6295    1.7136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6388   -1.4813   -0.6035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9584    0.0465    1.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2923    1.5800    0.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2473   -0.0155   -0.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4198    3.4455   -1.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7981    2.6938   -1.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4169    1.0025   -0.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9166   -1.2820   -0.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0921   -2.7011    0.7542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7495   -1.8918    0.6859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3933   -0.4333    2.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7429   -1.6622    1.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0961    0.0467    2.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0249   -1.4189   -1.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4478   -2.4464   -0.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7305   -1.4619   -0.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 14  2  1  0
 13  4  1  0
 12  7  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  5 20  1  0
  6 21  1  0
  8 22  1  0
  9 23  1  0
 10 24  1  0
 11 25  1  0
 15 26  1  0
 15 27  1  0
 15 28  1  0
 16 29  1  0
 16 30  1  0
 16 31  1  0
M  END

HEADER    PROTEIN                                 22-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-APR-16         0                                  
HETATM    1  C   UNK     0       1.305  -0.731   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.311  -1.859   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.313  -1.368   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.651   0.818   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.923  -0.539   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.840   2.127   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.384  -0.587   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.490   3.388   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.950   3.340   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.614   0.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.301   2.079   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.573   0.722   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.222   1.983   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.034   0.674   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.039  -0.502   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       2.727   1.616   0.000  0.00  0.00           N+0
CONECT    1   10                                                            
CONECT    2   15                                                            
CONECT    3   15                                                            
CONECT    4    5    6                                                       
CONECT    5    4    7                                                       
CONECT    6    4   11                                                       
CONECT    7    5   12                                                       
CONECT    8    9   11                                                       
CONECT    9    8   13                                                       
CONECT   10    1   15   16                                                  
CONECT   11    6    8   12                                                  
CONECT   12    7   11   14                                                  
CONECT   13    9   14   16                                                  
CONECT   14   12   13   15                                                  
CONECT   15    2    3   10   14                                             
CONECT   16   10   13                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   36    0
END

COMPND    HMDB0246655
HETATM    1  C1  UNL     1      -3.815   0.575   0.197  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.334   0.761  -0.043  1.00  0.00           C  
HETATM    3  N1  UNL     1      -1.757   1.800  -0.525  1.00  0.00           N  
HETATM    4  C3  UNL     1      -0.346   1.631  -0.614  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.680   2.468  -1.064  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.985   2.044  -1.037  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.293   0.784  -0.564  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.607   0.363  -0.538  1.00  0.00           C  
HETATM    9  C8  UNL     1       3.904  -0.897  -0.063  1.00  0.00           C  
HETATM   10  C9  UNL     1       2.885  -1.710   0.377  1.00  0.00           C  
HETATM   11  C10 UNL     1       1.557  -1.283   0.351  1.00  0.00           C  
HETATM   12  C11 UNL     1       1.267  -0.023  -0.126  1.00  0.00           C  
HETATM   13  C12 UNL     1      -0.055   0.372  -0.139  1.00  0.00           C  
HETATM   14  C13 UNL     1      -1.318  -0.277   0.260  1.00  0.00           C  
HETATM   15  C14 UNL     1      -1.372  -0.630   1.714  1.00  0.00           C  
HETATM   16  C15 UNL     1      -1.639  -1.481  -0.603  1.00  0.00           C  
HETATM   17  H1  UNL     1      -3.958   0.047   1.172  1.00  0.00           H  
HETATM   18  H2  UNL     1      -4.292   1.580   0.219  1.00  0.00           H  
HETATM   19  H3  UNL     1      -4.247  -0.015  -0.634  1.00  0.00           H  
HETATM   20  H4  UNL     1       0.420   3.446  -1.430  1.00  0.00           H  
HETATM   21  H5  UNL     1       2.798   2.694  -1.389  1.00  0.00           H  
HETATM   22  H6  UNL     1       4.417   1.002  -0.885  1.00  0.00           H  
HETATM   23  H7  UNL     1       4.917  -1.282  -0.019  1.00  0.00           H  
HETATM   24  H8  UNL     1       3.092  -2.701   0.754  1.00  0.00           H  
HETATM   25  H9  UNL     1       0.749  -1.892   0.686  1.00  0.00           H  
HETATM   26  H10 UNL     1      -0.393  -0.433   2.208  1.00  0.00           H  
HETATM   27  H11 UNL     1      -1.743  -1.662   1.901  1.00  0.00           H  
HETATM   28  H12 UNL     1      -2.096   0.047   2.210  1.00  0.00           H  
HETATM   29  H13 UNL     1      -1.025  -1.419  -1.504  1.00  0.00           H  
HETATM   30  H14 UNL     1      -1.448  -2.446  -0.075  1.00  0.00           H  
HETATM   31  H15 UNL     1      -2.731  -1.462  -0.799  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3    3   14
CONECT    3    4
CONECT    4    5    5   13
CONECT    5    6   20
CONECT    6    7    7   21
CONECT    7    8   12
CONECT    8    9    9   22
CONECT    9   10   23
CONECT   10   11   11   24
CONECT   11   12   25
CONECT   12   13   13
CONECT   13   14
CONECT   14   15   16
CONECT   15   26   27   28
CONECT   16   29   30   31
END

HMDB0246655
     RDKit          3D
1,1,2-Trimethyl-1H-benzo[E]indole
 31 33  0  0  0  0  0  0  0  0999 V2000
   -3.8148    0.5749    0.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3342    0.7611   -0.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7569    1.7996   -0.5253 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3459    1.6308   -0.6140 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6799    2.4681   -1.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9847    2.0443   -1.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2930    0.7840   -0.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6068    0.3625   -0.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9035   -0.8965   -0.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8849   -1.7101    0.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5567   -1.2826    0.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2670   -0.0226   -0.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0549    0.3723   -0.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3183   -0.2768    0.2603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3723   -0.6295    1.7136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6388   -1.4813   -0.6035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9584    0.0465    1.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2923    1.5800    0.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2473   -0.0155   -0.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4198    3.4455   -1.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7981    2.6938   -1.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4169    1.0025   -0.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9166   -1.2820   -0.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0921   -2.7011    0.7542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7495   -1.8918    0.6859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3933   -0.4333    2.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7429   -1.6622    1.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0961    0.0467    2.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0249   -1.4189   -1.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4478   -2.4464   -0.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7305   -1.4619   -0.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 14  2  1  0
 13  4  1  0
 12  7  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  5 20  1  0
  6 21  1  0
  8 22  1  0
  9 23  1  0
 10 24  1  0
 11 25  1  0
 15 26  1  0
 15 27  1  0
 15 28  1  0
 16 29  1  0
 16 30  1  0
 16 31  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₅H₁₅N

Average Molecular Weight

209.292

Monoisotopic Molecular Weight

209.120449487

IUPAC Name

1,1,2-trimethyl-1H-benzo[e]indole

Traditional Name

1,1,2-trimethylbenzo[e]indole

CAS Registry Number

Not Available

SMILES

CC1=NC2=C(C3=CC=CC=C3C=C2)C1(C)C

InChI Identifier

InChI=1S/C15H15N/c1-10-15(2,3)14-12-7-5-4-6-11(12)8-9-13(14)16-10/h4-9H,1-3H3

InChI Key

WJZSZXCWMATYFX-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.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Naphthalenes

Sub Class

Not Available

Direct Parent

Naphthalenes

Alternative Parents

Substituents

3-alkylindole
Naphthalene
Indole or derivatives
Ketimine
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Imine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (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	4.38	ALOGPS
logP	4.22	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Basic)	4.98	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	12.36 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	69.13 m³·mol⁻¹	ChemAxon
Polarizability	24.59 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	156.715	30932474
DeepCCS	[M-H]-	154.319	30932474
DeepCCS	[M-2H]-	187.287	30932474
DeepCCS	[M+Na]+	162.712	30932474
AllCCS	[M+H]+	144.2	32859911
AllCCS	[M+H-H2O]+	139.9	32859911
AllCCS	[M+NH4]+	148.2	32859911
AllCCS	[M+Na]+	149.3	32859911
AllCCS	[M-H]-	154.1	32859911
AllCCS	[M+Na-2H]-	153.7	32859911
AllCCS	[M+HCOO]-	153.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1,1,2-Trimethyl-1H-benzo[E]indole	CC1=NC2=C(C3=CC=CC=C3C=C2)C1(C)C	2708.6	Standard polar	33892256
1,1,2-Trimethyl-1H-benzo[E]indole	CC1=NC2=C(C3=CC=CC=C3C=C2)C1(C)C	1809.4	Standard non polar	33892256
1,1,2-Trimethyl-1H-benzo[E]indole	CC1=NC2=C(C3=CC=CC=C3C=C2)C1(C)C	1803.7	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 - 1,1,2-Trimethyl-1H-benzo[E]indole GC-MS (Non-derivatized) - 70eV, Positive	splash10-001l-0910000000-ddcd07152ff894780e4d	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,1,2-Trimethyl-1H-benzo[E]indole 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1,1,2-Trimethyl-1H-benzo[E]indole 75V, Positive-QTOF	splash10-0007-0900000000-6a5f5c5ff5d0d517bfb5	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1,1,2-Trimethyl-1H-benzo[E]indole 60V, Positive-QTOF	splash10-0002-0900000000-ce0478479ad8eaad3bfa	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1,1,2-Trimethyl-1H-benzo[E]indole 15V, Positive-QTOF	splash10-03di-0090000000-946aa089d5f083741dc3	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1,1,2-Trimethyl-1H-benzo[E]indole 30V, Positive-QTOF	splash10-03di-0190000000-3813d0723cb888caeec2	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1,1,2-Trimethyl-1H-benzo[E]indole 45V, Positive-QTOF	splash10-01ot-0940000000-b860871b8a71a7f4e318	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1,1,2-Trimethyl-1H-benzo[E]indole 90V, Positive-QTOF	splash10-0006-0900000000-5d9496f82ce6a44ed00e	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1,2-Trimethyl-1H-benzo[E]indole 10V, Positive-QTOF	splash10-03di-0090000000-41b661fecca83ae2a5f9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1,2-Trimethyl-1H-benzo[E]indole 20V, Positive-QTOF	splash10-03di-1790000000-28e4619a8224e0fdf504	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1,2-Trimethyl-1H-benzo[E]indole 40V, Positive-QTOF	splash10-0gb9-1900000000-dbf60a905be84f6386d2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1,2-Trimethyl-1H-benzo[E]indole 10V, Negative-QTOF	splash10-0a4i-0090000000-0ed7b2b4ed2d178e7e44	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1,2-Trimethyl-1H-benzo[E]indole 20V, Negative-QTOF	splash10-0a4i-0090000000-51ebbab3c61ae469c195	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1,2-Trimethyl-1H-benzo[E]indole 40V, Negative-QTOF	splash10-0a4l-2960000000-f8789f2a8efcd960b9df	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1,2-Trimethyl-1H-benzo[E]indole 10V, Positive-QTOF	splash10-03di-0090000000-dc982956392c605d571e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1,2-Trimethyl-1H-benzo[E]indole 20V, Positive-QTOF	splash10-03di-0190000000-59229b0eecfabc4f21a7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1,2-Trimethyl-1H-benzo[E]indole 40V, Positive-QTOF	splash10-014l-0900000000-e3e07585538c2a9cba6d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1,2-Trimethyl-1H-benzo[E]indole 10V, Negative-QTOF	splash10-0a4i-0090000000-485950496a8597b7eb39	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1,2-Trimethyl-1H-benzo[E]indole 20V, Negative-QTOF	splash10-0a4i-0190000000-6318bbb6599e7149f11a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1,2-Trimethyl-1H-benzo[E]indole 40V, Negative-QTOF	splash10-0aou-0950000000-686548ec3e45f6f935b6	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

149093

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

170530

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 1,1,2-Trimethyl-1H-benzo[E]indole (HMDB0246655)

MOL for HMDB0246655 (1,1,2-Trimethyl-1H-benzo[E]indole)

3D MOL for HMDB0246655 (1,1,2-Trimethyl-1H-benzo[E]indole)

3D SDF for HMDB0246655 (1,1,2-Trimethyl-1H-benzo[E]indole)

3D-SDF for HMDB0246655 (1,1,2-Trimethyl-1H-benzo[E]indole)

PDB for HMDB0246655 (1,1,2-Trimethyl-1H-benzo[E]indole)

3D PDB for HMDB0246655 (1,1,2-Trimethyl-1H-benzo[E]indole)

SMILES for HMDB0246655 (1,1,2-Trimethyl-1H-benzo[E]indole)

INCHI for HMDB0246655 (1,1,2-Trimethyl-1H-benzo[E]indole)

Structure for HMDB0246655 (1,1,2-Trimethyl-1H-benzo[E]indole)

3D Structure for HMDB0246655 (1,1,2-Trimethyl-1H-benzo[E]indole)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra