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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 22:51:39 UTC

Update Date

2021-09-26 22:54:30 UTC

HMDB ID

HMDB0245810

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3-Amino-9-ethylcarbazole

Description

3-Amino-9-ethylcarbazole belongs to the class of organic compounds known as carbazoles. Carbazoles are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring. Based on a literature review a significant number of articles have been published on 3-Amino-9-ethylcarbazole. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-amino-9-ethylcarbazole is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-Amino-9-ethylcarbazole 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

HMDB0245810
     RDKit          3D
3-Amino-9-ethylcarbazole
 30 32  0  0  0  0  0  0  0  0999 V2000
    0.8087    3.0523    1.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6518    2.4906   -0.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4244    1.0427   -0.1798 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4270    0.1448   -0.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8068    0.2807   -0.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5866   -0.8457   -0.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9919   -2.0907   -0.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6142   -2.2111   -0.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8117   -1.0945   -0.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5577   -0.9391   -0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6074   -1.8347    0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8734   -1.3034    0.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9791   -2.1895    0.1938 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1113    0.0657    0.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0508    0.9371   -0.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7683    0.4279   -0.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7439    3.6126    1.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7214    2.2322    1.8752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0252    3.7787    1.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5826    2.6850   -0.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2399    2.9116   -0.7640 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2583    1.2608   -0.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6608   -0.7442   -0.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5941   -2.9978   -0.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1579   -3.1888   -0.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4506   -2.9021    0.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9361   -1.9128   -0.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8905   -3.1503    0.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1105    0.4824    0.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2412    1.9997   -0.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  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  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 16  3  1  0
  9  4  1  0
 16 10  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  5 22  1  0
  6 23  1  0
  7 24  1  0
  8 25  1  0
 11 26  1  0
 13 27  1  0
 13 28  1  0
 14 29  1  0
 15 30  1  0
M  END


  Mrv1572004221603502D          

 16 18  0  0  0  0            999 V2000
    2.6484   -1.9230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -1.5105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3896    1.6387    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -0.6855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  8  7  2  0  0  0  0
 10  7  1  0  0  0  0
 10  9  2  0  0  0  0
 11  5  2  0  0  0  0
 12  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13  6  2  0  0  0  0
 13 11  1  0  0  0  0
 14  8  1  0  0  0  0
 14 12  2  0  0  0  0
 15 10  1  0  0  0  0
 16  2  1  0  0  0  0
 16 13  1  0  0  0  0
 16 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245810

> <DATABASE_NAME>
hmdb

> <SMILES>
CCN1C2=CC=CC=C2C2=C1C=CC(N)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C14H14N2/c1-2-16-13-6-4-3-5-11(13)12-9-10(15)7-8-14(12)16/h3-9H,2,15H2,1H3

> <INCHI_KEY>
OXEUETBFKVCRNP-UHFFFAOYSA-N

> <FORMULA>
C14H14N2

> <MOLECULAR_WEIGHT>
210.28

> <EXACT_MASS>
210.115698459

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
24.33097545124717

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9-ethyl-9H-carbazol-3-amine

> <ALOGPS_LOGP>
3.65

> <JCHEM_LOGP>
2.8424437556666664

> <ALOGPS_LOGS>
-3.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.4654347423333998

> <JCHEM_POLAR_SURFACE_AREA>
30.95

> <JCHEM_REFRACTIVITY>
67.8179

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.66e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-amino-9-ethylcarbazole

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0245810
     RDKit          3D
3-Amino-9-ethylcarbazole
 30 32  0  0  0  0  0  0  0  0999 V2000
    0.8087    3.0523    1.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6518    2.4906   -0.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4244    1.0427   -0.1798 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4270    0.1448   -0.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8068    0.2807   -0.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5866   -0.8457   -0.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9919   -2.0907   -0.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6142   -2.2111   -0.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8117   -1.0945   -0.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5577   -0.9391   -0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6074   -1.8347    0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8734   -1.3034    0.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9791   -2.1895    0.1938 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1113    0.0657    0.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0508    0.9371   -0.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7683    0.4279   -0.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7439    3.6126    1.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7214    2.2322    1.8752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0252    3.7787    1.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5826    2.6850   -0.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2399    2.9116   -0.7640 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2583    1.2608   -0.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6608   -0.7442   -0.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5941   -2.9978   -0.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1579   -3.1888   -0.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4506   -2.9021    0.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9361   -1.9128   -0.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8905   -3.1503    0.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1105    0.4824    0.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2412    1.9997   -0.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  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  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 16  3  1  0
  9  4  1  0
 16 10  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  5 22  1  0
  6 23  1  0
  7 24  1  0
  8 25  1  0
 11 26  1  0
 13 27  1  0
 13 28  1  0
 14 29  1  0
 15 30  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       4.944  -3.590   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.610  -2.820   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.917   1.914   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.393   0.450   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.410   2.235   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.362  -0.695   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.173   0.450   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.858  -0.695   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.810   2.235   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.303   1.914   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.380   1.090   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.840   1.090   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.856  -0.374   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.364  -0.374   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      -0.727   3.059   0.000  0.00  0.00           N+0
HETATM   16  N   UNK     0       3.610  -1.280   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1   16                                                       
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3   11                                                       
CONECT    6    4   13                                                       
CONECT    7    8   10                                                       
CONECT    8    7   14                                                       
CONECT    9   10   12                                                       
CONECT   10    7    9   15                                                  
CONECT   11    5   12   13                                                  
CONECT   12    9   11   14                                                  
CONECT   13    6   11   16                                                  
CONECT   14    8   12   16                                                  
CONECT   15   10                                                            
CONECT   16    2   13   14                                                  
MASTER        0    0    0    0    0    0    0    0   16    0   36    0
END

COMPND    HMDB0245810
HETATM    1  C1  UNL     1       0.809   3.052   1.135  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.652   2.491  -0.251  1.00  0.00           C  
HETATM    3  N1  UNL     1       0.424   1.043  -0.180  1.00  0.00           N  
HETATM    4  C3  UNL     1       1.427   0.145  -0.199  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.807   0.281  -0.280  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.587  -0.846  -0.278  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.992  -2.091  -0.194  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.614  -2.211  -0.114  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.812  -1.095  -0.115  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.558  -0.939  -0.045  1.00  0.00           C  
HETATM   11  C10 UNL     1      -1.607  -1.835   0.049  1.00  0.00           C  
HETATM   12  C11 UNL     1      -2.873  -1.303   0.097  1.00  0.00           C  
HETATM   13  N2  UNL     1      -3.979  -2.189   0.194  1.00  0.00           N  
HETATM   14  C12 UNL     1      -3.111   0.066   0.055  1.00  0.00           C  
HETATM   15  C13 UNL     1      -2.051   0.937  -0.039  1.00  0.00           C  
HETATM   16  C14 UNL     1      -0.768   0.428  -0.089  1.00  0.00           C  
HETATM   17  H1  UNL     1       1.744   3.613   1.233  1.00  0.00           H  
HETATM   18  H2  UNL     1       0.721   2.232   1.875  1.00  0.00           H  
HETATM   19  H3  UNL     1      -0.025   3.779   1.319  1.00  0.00           H  
HETATM   20  H4  UNL     1       1.583   2.685  -0.822  1.00  0.00           H  
HETATM   21  H5  UNL     1      -0.240   2.912  -0.764  1.00  0.00           H  
HETATM   22  H6  UNL     1       3.258   1.261  -0.345  1.00  0.00           H  
HETATM   23  H7  UNL     1       4.661  -0.744  -0.341  1.00  0.00           H  
HETATM   24  H8  UNL     1       3.594  -2.998  -0.191  1.00  0.00           H  
HETATM   25  H9  UNL     1       1.158  -3.189  -0.049  1.00  0.00           H  
HETATM   26  H10 UNL     1      -1.451  -2.902   0.083  1.00  0.00           H  
HETATM   27  H11 UNL     1      -4.936  -1.913  -0.133  1.00  0.00           H  
HETATM   28  H12 UNL     1      -3.891  -3.150   0.592  1.00  0.00           H  
HETATM   29  H13 UNL     1      -4.111   0.482   0.093  1.00  0.00           H  
HETATM   30  H14 UNL     1      -2.241   2.000  -0.072  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3   20   21
CONECT    3    4   16
CONECT    4    5    5    9
CONECT    5    6   22
CONECT    6    7    7   23
CONECT    7    8   24
CONECT    8    9    9   25
CONECT    9   10
CONECT   10   11   11   16
CONECT   11   12   26
CONECT   12   13   14   14
CONECT   13   27   28
CONECT   14   15   29
CONECT   15   16   16   30
END

HMDB0245810
     RDKit          3D
3-Amino-9-ethylcarbazole
 30 32  0  0  0  0  0  0  0  0999 V2000
    0.8087    3.0523    1.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6518    2.4906   -0.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4244    1.0427   -0.1798 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4270    0.1448   -0.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8068    0.2807   -0.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5866   -0.8457   -0.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9919   -2.0907   -0.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6142   -2.2111   -0.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8117   -1.0945   -0.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5577   -0.9391   -0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6074   -1.8347    0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8734   -1.3034    0.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9791   -2.1895    0.1938 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1113    0.0657    0.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0508    0.9371   -0.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7683    0.4279   -0.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7439    3.6126    1.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7214    2.2322    1.8752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0252    3.7787    1.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5826    2.6850   -0.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2399    2.9116   -0.7640 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2583    1.2608   -0.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6608   -0.7442   -0.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5941   -2.9978   -0.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1579   -3.1888   -0.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4506   -2.9021    0.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9361   -1.9128   -0.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8905   -3.1503    0.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1105    0.4824    0.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2412    1.9997   -0.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  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  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 16  3  1  0
  9  4  1  0
 16 10  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  5 22  1  0
  6 23  1  0
  7 24  1  0
  8 25  1  0
 11 26  1  0
 13 27  1  0
 13 28  1  0
 14 29  1  0
 15 30  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-Amino-9-ethylcarbazole hydrochloride	HMDB

Chemical Formula

C₁₄H₁₄N₂

Average Molecular Weight

210.28

Monoisotopic Molecular Weight

210.115698459

IUPAC Name

9-ethyl-9H-carbazol-3-amine

Traditional Name

3-amino-9-ethylcarbazole

CAS Registry Number

Not Available

SMILES

CCN1C2=CC=CC=C2C2=C1C=CC(N)=C2

InChI Identifier

InChI=1S/C14H14N2/c1-2-16-13-6-4-3-5-11(13)12-9-10(15)7-8-14(12)16/h3-9H,2,15H2,1H3

InChI Key

OXEUETBFKVCRNP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as carbazoles. Carbazoles are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Carbazoles

Direct Parent

Carbazoles

Alternative Parents

Substituents

Carbazole
N-alkylindole
Indole
Benzenoid
Substituted pyrrole
Heteroaromatic compound
Pyrrole
Azacycle
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Primary amine
Organonitrogen compound
Amine
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)

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	3.65	ALOGPS
logP	2.84	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Basic)	3.47	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	30.95 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	67.82 m³·mol⁻¹	ChemAxon
Polarizability	24.33 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]+	145.884	30932474
DeepCCS	[M-H]-	143.488	30932474
DeepCCS	[M-2H]-	177.144	30932474
DeepCCS	[M+Na]+	151.885	30932474
AllCCS	[M+H]+	146.0	32859911
AllCCS	[M+H-H2O]+	141.7	32859911
AllCCS	[M+NH4]+	150.0	32859911
AllCCS	[M+Na]+	151.1	32859911
AllCCS	[M-H]-	152.1	32859911
AllCCS	[M+Na-2H]-	151.7	32859911
AllCCS	[M+HCOO]-	151.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-Amino-9-ethylcarbazole	CCN1C2=CC=CC=C2C2=C1C=CC(N)=C2	3188.6	Standard polar	33892256
3-Amino-9-ethylcarbazole	CCN1C2=CC=CC=C2C2=C1C=CC(N)=C2	2144.1	Standard non polar	33892256
3-Amino-9-ethylcarbazole	CCN1C2=CC=CC=C2C2=C1C=CC(N)=C2	2252.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-Amino-9-ethylcarbazole,1TMS,isomer #1	CCN1C2=CC=CC=C2C2=CC(N[Si](C)(C)C)=CC=C21	2448.2	Semi standard non polar	33892256
3-Amino-9-ethylcarbazole,1TMS,isomer #1	CCN1C2=CC=CC=C2C2=CC(N[Si](C)(C)C)=CC=C21	2277.5	Standard non polar	33892256
3-Amino-9-ethylcarbazole,1TMS,isomer #1	CCN1C2=CC=CC=C2C2=CC(N[Si](C)(C)C)=CC=C21	2595.9	Standard polar	33892256
3-Amino-9-ethylcarbazole,2TMS,isomer #1	CCN1C2=CC=CC=C2C2=CC(N([Si](C)(C)C)[Si](C)(C)C)=CC=C21	2395.0	Semi standard non polar	33892256
3-Amino-9-ethylcarbazole,2TMS,isomer #1	CCN1C2=CC=CC=C2C2=CC(N([Si](C)(C)C)[Si](C)(C)C)=CC=C21	2338.0	Standard non polar	33892256
3-Amino-9-ethylcarbazole,2TMS,isomer #1	CCN1C2=CC=CC=C2C2=CC(N([Si](C)(C)C)[Si](C)(C)C)=CC=C21	2497.1	Standard polar	33892256
3-Amino-9-ethylcarbazole,1TBDMS,isomer #1	CCN1C2=CC=CC=C2C2=CC(N[Si](C)(C)C(C)(C)C)=CC=C21	2645.8	Semi standard non polar	33892256
3-Amino-9-ethylcarbazole,1TBDMS,isomer #1	CCN1C2=CC=CC=C2C2=CC(N[Si](C)(C)C(C)(C)C)=CC=C21	2455.4	Standard non polar	33892256
3-Amino-9-ethylcarbazole,1TBDMS,isomer #1	CCN1C2=CC=CC=C2C2=CC(N[Si](C)(C)C(C)(C)C)=CC=C21	2718.2	Standard polar	33892256
3-Amino-9-ethylcarbazole,2TBDMS,isomer #1	CCN1C2=CC=CC=C2C2=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C21	2803.9	Semi standard non polar	33892256
3-Amino-9-ethylcarbazole,2TBDMS,isomer #1	CCN1C2=CC=CC=C2C2=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C21	2737.9	Standard non polar	33892256
3-Amino-9-ethylcarbazole,2TBDMS,isomer #1	CCN1C2=CC=CC=C2C2=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C21	2679.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Amino-9-ethylcarbazole GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-0910000000-1cb6e1ec3d416283c654	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Amino-9-ethylcarbazole 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 - 3-Amino-9-ethylcarbazole 45V, Positive-QTOF	splash10-01q9-0970000000-5b65fde7ba2b3c3c0b32	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3-Amino-9-ethylcarbazole 90V, Positive-QTOF	splash10-001i-0900000000-47fbf7986e7067fcf818	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3-Amino-9-ethylcarbazole 75V, Positive-QTOF	splash10-001i-0900000000-e12e0a0ef6157cb11bf9	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3-Amino-9-ethylcarbazole 60V, Positive-QTOF	splash10-001i-0910000000-7d3fc91fc4fdaaf5d33f	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3-Amino-9-ethylcarbazole 45V, Positive-QTOF	splash10-01q9-0970000000-37e58ae593bd3c2311a5	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3-Amino-9-ethylcarbazole 15V, Positive-QTOF	splash10-03di-0090000000-7bff8e308a28ef277ff3	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3-Amino-9-ethylcarbazole 30V, Positive-QTOF	splash10-03di-0190000000-1d95ac12bd0263255b64	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Amino-9-ethylcarbazole 10V, Positive-QTOF	splash10-03dl-0590000000-708da75b14bfb1a12878	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Amino-9-ethylcarbazole 20V, Positive-QTOF	splash10-03dl-0970000000-534f6bc652d848593bd9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Amino-9-ethylcarbazole 40V, Positive-QTOF	splash10-0gb9-0900000000-355b99f2451f484c1666	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Amino-9-ethylcarbazole 10V, Negative-QTOF	splash10-0a4i-0190000000-758cb7a2da984a6c9355	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Amino-9-ethylcarbazole 20V, Negative-QTOF	splash10-0a4i-0790000000-d61f8a3532c0addae350	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Amino-9-ethylcarbazole 40V, Negative-QTOF	splash10-01q9-0900000000-16b770597a7a9842cd7f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Amino-9-ethylcarbazole 10V, Positive-QTOF	splash10-03di-0090000000-c9f6494c894621a7d1c0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Amino-9-ethylcarbazole 20V, Positive-QTOF	splash10-03di-0090000000-c9f6494c894621a7d1c0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Amino-9-ethylcarbazole 40V, Positive-QTOF	splash10-0089-0910000000-5dc3aa2ddc12d3c8cb9a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Amino-9-ethylcarbazole 10V, Negative-QTOF	splash10-0a4i-0090000000-e8abc7c84fa2e857c6c9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Amino-9-ethylcarbazole 20V, Negative-QTOF	splash10-0a59-0890000000-6839575c71f180838db8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Amino-9-ethylcarbazole 40V, Negative-QTOF	splash10-004i-0910000000-09997a893dc4a5fedc3b	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

8269

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

3-Amino-9-ethylcarbazole

METLIN ID

Not Available

PubChem Compound

8588

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 3-Amino-9-ethylcarbazole (HMDB0245810)

MOL for HMDB0245810 (3-Amino-9-ethylcarbazole)

3D MOL for HMDB0245810 (3-Amino-9-ethylcarbazole)

3D SDF for HMDB0245810 (3-Amino-9-ethylcarbazole)

3D-SDF for HMDB0245810 (3-Amino-9-ethylcarbazole)

PDB for HMDB0245810 (3-Amino-9-ethylcarbazole)

3D PDB for HMDB0245810 (3-Amino-9-ethylcarbazole)

SMILES for HMDB0245810 (3-Amino-9-ethylcarbazole)

INCHI for HMDB0245810 (3-Amino-9-ethylcarbazole)

Structure for HMDB0245810 (3-Amino-9-ethylcarbazole)

3D Structure for HMDB0245810 (3-Amino-9-ethylcarbazole)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra