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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:12:16 UTC

Update Date

2021-09-26 22:56:43 UTC

HMDB ID

HMDB0247192

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N-(2-(2,4,6-Trichlorophenoxy)ethyl)propan-1-amine

Description

N-(2-(2,4,6-Trichlorophenoxy)ethyl)propan-1-amine, also known as gen gliclazide or diabrezide, belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. Based on a literature review very few articles have been published on N-(2-(2,4,6-Trichlorophenoxy)ethyl)propan-1-amine. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-(2-(2,4,6-trichlorophenoxy)ethyl)propan-1-amine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-(2-(2,4,6-Trichlorophenoxy)ethyl)propan-1-amine 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

HMDB0247192
     RDKit          3D
N-(2-(2,4,6-Trichlorophenoxy)ethyl)propan-1-amine
 30 30  0  0  0  0  0  0  0  0999 V2000
    4.5567   -0.3462   -0.4866 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3270   -1.2213   -0.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5367   -0.4687    0.8572 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2390    0.8093    0.3151 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2562    0.7794   -0.6992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1003    0.5012   -0.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0513    0.4516   -1.1225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3825    0.2361   -0.7624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1686    1.3638   -0.5985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5259    2.9966   -0.8401 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.5052    1.1846   -0.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9721   -0.0999   -0.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6396   -0.4216    0.4122 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.1840   -1.2281   -0.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8696   -1.0261   -0.5805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8373   -2.4516   -0.7800 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.4027    0.2053   -1.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4315   -0.9912   -0.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6773    0.4323    0.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5972   -2.1845    0.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7010   -1.2861   -1.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6452   -1.0603    1.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1979   -0.4083    1.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3393    1.6314    0.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3666    0.0642   -1.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2065    1.8055   -1.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4248    1.3338    0.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1196   -0.4026    0.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1403    2.0480   -0.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5595   -2.2466   -0.0738 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 15  8  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
 11 29  1  0
 14 30  1  0
M  END


  Mrv1652309112102122D          

 16 16  0  0  0  0            999 V2000
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 Cl  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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  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
 11 15  1  0  0  0  0
  9 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247192

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCNCCOC1=C(Cl)C=C(Cl)C=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C11H14Cl3NO/c1-2-3-15-4-5-16-11-9(13)6-8(12)7-10(11)14/h6-7,15H,2-5H2,1H3

> <INCHI_KEY>
CLFQSOIBYICELN-UHFFFAOYSA-N

> <FORMULA>
C11H14Cl3NO

> <MOLECULAR_WEIGHT>
282.59

> <EXACT_MASS>
281.0140972

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
27.794408148005306

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
propyl[2-(2,4,6-trichlorophenoxy)ethyl]amine

> <ALOGPS_LOGP>
4.01

> <JCHEM_LOGP>
4.142635514

> <ALOGPS_LOGS>
-4.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.64497931168157

> <JCHEM_POLAR_SURFACE_AREA>
21.259999999999998

> <JCHEM_REFRACTIVITY>
68.93260000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.46e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
propyl[2-(2,4,6-trichlorophenoxy)ethyl]amine

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0247192
     RDKit          3D
N-(2-(2,4,6-Trichlorophenoxy)ethyl)propan-1-amine
 30 30  0  0  0  0  0  0  0  0999 V2000
    4.5567   -0.3462   -0.4866 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3270   -1.2213   -0.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5367   -0.4687    0.8572 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2390    0.8093    0.3151 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2562    0.7794   -0.6992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1003    0.5012   -0.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0513    0.4516   -1.1225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3825    0.2361   -0.7624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1686    1.3638   -0.5985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5259    2.9966   -0.8401 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.5052    1.1846   -0.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9721   -0.0999   -0.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6396   -0.4216    0.4122 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.1840   -1.2281   -0.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8696   -1.0261   -0.5805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8373   -2.4516   -0.7800 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.4027    0.2053   -1.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4315   -0.9912   -0.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6773    0.4323    0.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5972   -2.1845    0.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7010   -1.2861   -1.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6452   -1.0603    1.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1979   -0.4083    1.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3393    1.6314    0.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3666    0.0642   -1.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2065    1.8055   -1.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4248    1.3338    0.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1196   -0.4026    0.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1403    2.0480   -0.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5595   -2.2466   -0.0738 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 15  8  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
 11 29  1  0
 14 30  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       5.335  -7.700   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   14 Cl   UNK     0       9.336 -10.010   0.000  0.00  0.00          Cl+0
HETATM   15 Cl   UNK     0      14.670 -10.010   0.000  0.00  0.00          Cl+0
HETATM   16 Cl   UNK     0      12.003  -5.390   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10   16                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   15                                                  
CONECT   12   11   13                                                       
CONECT   13   12    8   14                                                  
CONECT   14   13                                                            
CONECT   15   11                                                            
CONECT   16    9                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END

COMPND    HMDB0247192
HETATM    1  C1  UNL     1       4.557  -0.346  -0.487  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.327  -1.221  -0.227  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.537  -0.469   0.857  1.00  0.00           C  
HETATM    4  N1  UNL     1       2.239   0.809   0.315  1.00  0.00           N  
HETATM    5  C4  UNL     1       1.256   0.779  -0.699  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.100   0.501  -0.063  1.00  0.00           C  
HETATM    7  O1  UNL     1      -1.051   0.452  -1.123  1.00  0.00           O  
HETATM    8  C6  UNL     1      -2.383   0.236  -0.762  1.00  0.00           C  
HETATM    9  C7  UNL     1      -3.169   1.364  -0.599  1.00  0.00           C  
HETATM   10 CL1  UNL     1      -2.526   2.997  -0.840  1.00  0.00          CL  
HETATM   11  C8  UNL     1      -4.505   1.185  -0.230  1.00  0.00           C  
HETATM   12  C9  UNL     1      -4.972  -0.100  -0.050  1.00  0.00           C  
HETATM   13 CL2  UNL     1      -6.640  -0.422   0.412  1.00  0.00          CL  
HETATM   14  C10 UNL     1      -4.184  -1.228  -0.217  1.00  0.00           C  
HETATM   15  C11 UNL     1      -2.870  -1.026  -0.580  1.00  0.00           C  
HETATM   16 CL3  UNL     1      -1.837  -2.452  -0.780  1.00  0.00          CL  
HETATM   17  H1  UNL     1       4.403   0.205  -1.426  1.00  0.00           H  
HETATM   18  H2  UNL     1       5.431  -0.991  -0.465  1.00  0.00           H  
HETATM   19  H3  UNL     1       4.677   0.432   0.316  1.00  0.00           H  
HETATM   20  H4  UNL     1       3.597  -2.185   0.199  1.00  0.00           H  
HETATM   21  H5  UNL     1       2.701  -1.286  -1.124  1.00  0.00           H  
HETATM   22  H6  UNL     1       1.645  -1.060   1.141  1.00  0.00           H  
HETATM   23  H7  UNL     1       3.198  -0.408   1.753  1.00  0.00           H  
HETATM   24  H8  UNL     1       2.339   1.631   0.902  1.00  0.00           H  
HETATM   25  H9  UNL     1       1.367   0.064  -1.507  1.00  0.00           H  
HETATM   26  H10 UNL     1       1.206   1.805  -1.206  1.00  0.00           H  
HETATM   27  H11 UNL     1      -0.425   1.334   0.583  1.00  0.00           H  
HETATM   28  H12 UNL     1      -0.120  -0.403   0.551  1.00  0.00           H  
HETATM   29  H13 UNL     1      -5.140   2.048  -0.090  1.00  0.00           H  
HETATM   30  H14 UNL     1      -4.560  -2.247  -0.074  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3   20   21
CONECT    3    4   22   23
CONECT    4    5   24
CONECT    5    6   25   26
CONECT    6    7   27   28
CONECT    7    8
CONECT    8    9    9   15
CONECT    9   10   11
CONECT   11   12   12   29
CONECT   12   13   14
CONECT   14   15   15   30
CONECT   15   16
END

HMDB0247192
     RDKit          3D
N-(2-(2,4,6-Trichlorophenoxy)ethyl)propan-1-amine
 30 30  0  0  0  0  0  0  0  0999 V2000
    4.5567   -0.3462   -0.4866 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3270   -1.2213   -0.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5367   -0.4687    0.8572 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2390    0.8093    0.3151 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2562    0.7794   -0.6992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1003    0.5012   -0.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0513    0.4516   -1.1225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3825    0.2361   -0.7624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1686    1.3638   -0.5985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5259    2.9966   -0.8401 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.5052    1.1846   -0.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9721   -0.0999   -0.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6396   -0.4216    0.4122 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.1840   -1.2281   -0.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8696   -1.0261   -0.5805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8373   -2.4516   -0.7800 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.4027    0.2053   -1.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4315   -0.9912   -0.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6773    0.4323    0.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5972   -2.1845    0.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7010   -1.2861   -1.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6452   -1.0603    1.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1979   -0.4083    1.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3393    1.6314    0.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3666    0.0642   -1.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2065    1.8055   -1.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4248    1.3338    0.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1196   -0.4026    0.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1403    2.0480   -0.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5595   -2.2466   -0.0738 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 15  8  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
 11 29  1  0
 14 30  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Diabrezide	HMDB
Diaglyk	HMDB
Diaikron	HMDB
Diamicron	HMDB
Gen gliclazide	HMDB
Gen-gliclazide	HMDB
Gliclazide	HMDB
Gliklazid	HMDB
Glyade	HMDB
Glyclazide	HMDB
Novo gliclazide	HMDB
Novo-gliclazide	HMDB

Chemical Formula

C₁₁H₁₄Cl₃NO

Average Molecular Weight

282.59

Monoisotopic Molecular Weight

281.0140972

IUPAC Name

propyl[2-(2,4,6-trichlorophenoxy)ethyl]amine

Traditional Name

propyl[2-(2,4,6-trichlorophenoxy)ethyl]amine

CAS Registry Number

Not Available

SMILES

CCCNCCOC1=C(Cl)C=C(Cl)C=C1Cl

InChI Identifier

InChI=1S/C11H14Cl3NO/c1-2-3-15-4-5-16-11-9(13)6-8(12)7-10(11)14/h6-7,15H,2-5H2,1H3

InChI Key

CLFQSOIBYICELN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenol ethers

Sub Class

Not Available

Direct Parent

Phenol ethers

Alternative Parents

Substituents

Phenoxy compound
Phenol ether
Alkyl aryl ether
Chlorobenzene
Halobenzene
Aryl chloride
Aryl halide
Monocyclic benzene moiety
Secondary amine
Secondary aliphatic amine
Ether
Amine
Organooxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxygen compound
Organonitrogen compound
Organohalogen compound
Organochloride
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

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	4.01	ALOGPS
logP	4.14	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Basic)	9.64	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	21.26 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	68.93 m³·mol⁻¹	ChemAxon
Polarizability	27.79 Å³	ChemAxon
Number of Rings	1	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]+	156.095	30932474
DeepCCS	[M-H]-	153.224	30932474
DeepCCS	[M-2H]-	189.127	30932474
DeepCCS	[M+Na]+	164.841	30932474
AllCCS	[M+H]+	156.3	32859911
AllCCS	[M+H-H2O]+	153.1	32859911
AllCCS	[M+NH4]+	159.3	32859911
AllCCS	[M+Na]+	160.2	32859911
AllCCS	[M-H]-	157.1	32859911
AllCCS	[M+Na-2H]-	157.7	32859911
AllCCS	[M+HCOO]-	158.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-(2-(2,4,6-Trichlorophenoxy)ethyl)propan-1-amine	CCCNCCOC1=C(Cl)C=C(Cl)C=C1Cl	2511.3	Standard polar	33892256
N-(2-(2,4,6-Trichlorophenoxy)ethyl)propan-1-amine	CCCNCCOC1=C(Cl)C=C(Cl)C=C1Cl	1877.3	Standard non polar	33892256
N-(2-(2,4,6-Trichlorophenoxy)ethyl)propan-1-amine	CCCNCCOC1=C(Cl)C=C(Cl)C=C1Cl	1890.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-(2-(2,4,6-Trichlorophenoxy)ethyl)propan-1-amine,1TMS,isomer #1	CCCN(CCOC1=C(Cl)C=C(Cl)C=C1Cl)[Si](C)(C)C	2065.3	Semi standard non polar	33892256
N-(2-(2,4,6-Trichlorophenoxy)ethyl)propan-1-amine,1TMS,isomer #1	CCCN(CCOC1=C(Cl)C=C(Cl)C=C1Cl)[Si](C)(C)C	2042.1	Standard non polar	33892256
N-(2-(2,4,6-Trichlorophenoxy)ethyl)propan-1-amine,1TMS,isomer #1	CCCN(CCOC1=C(Cl)C=C(Cl)C=C1Cl)[Si](C)(C)C	2436.5	Standard polar	33892256
N-(2-(2,4,6-Trichlorophenoxy)ethyl)propan-1-amine,1TBDMS,isomer #1	CCCN(CCOC1=C(Cl)C=C(Cl)C=C1Cl)[Si](C)(C)C(C)(C)C	2328.5	Semi standard non polar	33892256
N-(2-(2,4,6-Trichlorophenoxy)ethyl)propan-1-amine,1TBDMS,isomer #1	CCCN(CCOC1=C(Cl)C=C(Cl)C=C1Cl)[Si](C)(C)C(C)(C)C	2261.8	Standard non polar	33892256
N-(2-(2,4,6-Trichlorophenoxy)ethyl)propan-1-amine,1TBDMS,isomer #1	CCCN(CCOC1=C(Cl)C=C(Cl)C=C1Cl)[Si](C)(C)C(C)(C)C	2522.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-(2-(2,4,6-Trichlorophenoxy)ethyl)propan-1-amine GC-MS (Non-derivatized) - 70eV, Positive	splash10-007o-9210000000-36a17a517eb22e75c27e	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(2-(2,4,6-Trichlorophenoxy)ethyl)propan-1-amine 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 - N-(2-(2,4,6-Trichlorophenoxy)ethyl)propan-1-amine 50V, Positive-QTOF	splash10-014i-0900000000-100ff02d777c9af9aa5d	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N-(2-(2,4,6-Trichlorophenoxy)ethyl)propan-1-amine 10V, Positive-QTOF	splash10-001i-0090000000-ad7cee59ca9fb168b50c	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N-(2-(2,4,6-Trichlorophenoxy)ethyl)propan-1-amine 20V, Positive-QTOF	splash10-001i-0090000000-70a184ee5eec847aba48	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N-(2-(2,4,6-Trichlorophenoxy)ethyl)propan-1-amine 40V, Positive-QTOF	splash10-02ta-0900000000-448fe88bc70178998b61	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N-(2-(2,4,6-Trichlorophenoxy)ethyl)propan-1-amine 30V, Positive-QTOF	splash10-0089-0980000000-128ee2023fd1c2382a4f	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N-(2-(2,4,6-Trichlorophenoxy)ethyl)propan-1-amine 20V, Positive-QTOF	splash10-001i-0090000000-ab655e2c59cb7ff34d31	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N-(2-(2,4,6-Trichlorophenoxy)ethyl)propan-1-amine 30V, Positive-QTOF	splash10-0089-0980000000-722046fdc6548572f600	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N-(2-(2,4,6-Trichlorophenoxy)ethyl)propan-1-amine 70V, Positive-QTOF	splash10-0a4i-9600000000-322e033b6123e9e7c146	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N-(2-(2,4,6-Trichlorophenoxy)ethyl)propan-1-amine 30V, Positive-QTOF	splash10-001i-5090000000-c4ea7faab379721ef152	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N-(2-(2,4,6-Trichlorophenoxy)ethyl)propan-1-amine 50V, Positive-QTOF	splash10-052r-9100000000-4d9954a5b1130226247d	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N-(2-(2,4,6-Trichlorophenoxy)ethyl)propan-1-amine 20V, Positive-QTOF	splash10-001i-0090000000-d6f59f0dbf21304d9b31	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N-(2-(2,4,6-Trichlorophenoxy)ethyl)propan-1-amine 10V, Positive-QTOF	splash10-001i-0090000000-e91beb4dbd51a18ad678	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(2-(2,4,6-Trichlorophenoxy)ethyl)propan-1-amine 10V, Positive-QTOF	splash10-001i-0090000000-301e6690cb32650d6314	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(2-(2,4,6-Trichlorophenoxy)ethyl)propan-1-amine 20V, Positive-QTOF	splash10-0089-5290000000-f91576c810144e791274	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(2-(2,4,6-Trichlorophenoxy)ethyl)propan-1-amine 40V, Positive-QTOF	splash10-0ab9-9580000000-f6916d3ccd71a173894e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(2-(2,4,6-Trichlorophenoxy)ethyl)propan-1-amine 10V, Negative-QTOF	splash10-001i-0090000000-063332f8916cec920d3d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(2-(2,4,6-Trichlorophenoxy)ethyl)propan-1-amine 20V, Negative-QTOF	splash10-001i-0190000000-c7e7cf41ad5ab31fdd08	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(2-(2,4,6-Trichlorophenoxy)ethyl)propan-1-amine 40V, Negative-QTOF	splash10-001i-9210000000-76376e6ad5297cda2898	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

3067696

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3842173

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 N-(2-(2,4,6-Trichlorophenoxy)ethyl)propan-1-amine (HMDB0247192)

MOL for HMDB0247192 (N-(2-(2,4,6-Trichlorophenoxy)ethyl)propan-1-amine)

3D MOL for HMDB0247192 (N-(2-(2,4,6-Trichlorophenoxy)ethyl)propan-1-amine)

3D SDF for HMDB0247192 (N-(2-(2,4,6-Trichlorophenoxy)ethyl)propan-1-amine)

3D-SDF for HMDB0247192 (N-(2-(2,4,6-Trichlorophenoxy)ethyl)propan-1-amine)

PDB for HMDB0247192 (N-(2-(2,4,6-Trichlorophenoxy)ethyl)propan-1-amine)

3D PDB for HMDB0247192 (N-(2-(2,4,6-Trichlorophenoxy)ethyl)propan-1-amine)

SMILES for HMDB0247192 (N-(2-(2,4,6-Trichlorophenoxy)ethyl)propan-1-amine)

INCHI for HMDB0247192 (N-(2-(2,4,6-Trichlorophenoxy)ethyl)propan-1-amine)

Structure for HMDB0247192 (N-(2-(2,4,6-Trichlorophenoxy)ethyl)propan-1-amine)

3D Structure for HMDB0247192 (N-(2-(2,4,6-Trichlorophenoxy)ethyl)propan-1-amine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra