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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 22:52:19 UTC

Update Date

2021-09-26 23:17:45 UTC

HMDB ID

HMDB0259907

Secondary Accession Numbers

None

Metabolite Identification

Common Name

6,6-Dimethyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]-1,6-dihydro-1,3,5-triazine-2,4-diamine

Description

6,6-DIMETHYL-1-[3-(2,4,5-TRICHLOROPHENOXY)PROPOXY]-1,6-DIHYDRO-1,3,5-TRIAZINE-2,4-DIAMINE 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 6,6-DIMETHYL-1-[3-(2,4,5-TRICHLOROPHENOXY)PROPOXY]-1,6-DIHYDRO-1,3,5-TRIAZINE-2,4-DIAMINE. This compound has been identified in human blood as reported by (PMID: 31557052 ). 6,6-dimethyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]-1,6-dihydro-1,3,5-triazine-2,4-diamine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 6,6-Dimethyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]-1,6-dihydro-1,3,5-triazine-2,4-diamine 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

HMDB0259907
     RDKit          3D
6,6-Dimethyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]-1,6-dihydro-1,3,5-triazine...
 42 43  0  0  0  0  0  0  0  0999 V2000
   -3.7349   -1.2679   -0.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3247    0.1292   -0.5996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0203    0.0681   -2.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3763    1.0701   -0.4436 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2062    2.1484    0.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2639    3.0992    0.3800 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9683    2.4618    0.8370 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9442    1.6786    0.7632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7033    2.0171    1.3937 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0781    0.4663    0.0406 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0232   -0.3763   -0.0473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7681   -1.0389    1.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4339   -1.9826    0.9853 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6060   -1.1348    0.6125 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7919   -1.8838    0.4467 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9514   -1.1925    0.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9613    0.1747   -0.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072    0.8508   -0.4293 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0368    2.5967   -0.6434 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.3035    0.1909   -0.6090 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7748    1.0604   -1.0514 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.3072   -1.1773   -0.4297 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1579   -1.8568   -0.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2524   -3.5805    0.1217 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.6763   -1.5421   -0.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9210   -0.1676   -2.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1968   -0.6572   -2.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3629    3.9021   -0.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9696    3.0373    1.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7369    2.4192    2.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2186    1.8790    0.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6304   -1.6347    1.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5556   -0.2874    1.9258 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5656   -2.6001    1.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1635   -2.6671    0.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7559   -0.3959    1.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3781   -0.6285   -0.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0441    0.7478    0.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2609   -1.6745   -0.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
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 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 10  2  1  0
 23 16  1  0
  1 25  1  0
  1 26  1  0
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  3 28  1  0
  3 29  1  0
  3 30  1  0
  6 31  1  0
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 14 40  1  0
 17 41  1  0
 22 42  1  0
M  END

WRA
  Mrv0541 02241214172D          

 24 25  0  0  0  0            999 V2000
   -1.7538   -0.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4683   -0.9174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1828   -0.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1828    0.3201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4683    0.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7538    0.3201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0394    0.7326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3249    0.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3896    0.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1041    0.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8185    0.7326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5330    0.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2475    0.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9619    0.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9619   -0.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2475   -0.9174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5330   -0.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3166   -1.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9293   -0.5337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8972   -0.9174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4683    1.5576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2475    1.5576    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6764   -0.9174    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2475   -1.7424    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
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  3  4  1  0  0  0  0
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  4  5  2  0  0  0  0
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  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
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  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 13 14  2  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 23  1  0  0  0  0
 16 17  1  0  0  0  0
 16 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259907

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)N=C(N)N=C(N)N1OCCCOC1=CC(Cl)=C(Cl)C=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C14H18Cl3N5O2/c1-14(2)21-12(18)20-13(19)22(14)24-5-3-4-23-11-7-9(16)8(15)6-10(11)17/h6-7H,3-5H2,1-2H3,(H4,18,19,20,21)

> <INCHI_KEY>
MJZJYWCQPMNPRM-UHFFFAOYSA-N

> <FORMULA>
C14H18Cl3N5O2

> <MOLECULAR_WEIGHT>
394.684

> <EXACT_MASS>
393.052607966

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
38.000963968553954

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6,6-dimethyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]-1,6-dihydro-1,3,5-triazine-2,4-diamine

> <ALOGPS_LOGP>
2.92

> <JCHEM_LOGP>
2.799528057666666

> <ALOGPS_LOGS>
-4.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.999371066141148

> <JCHEM_PKA_STRONGEST_BASIC>
7.268258501231137

> <JCHEM_POLAR_SURFACE_AREA>
98.46

> <JCHEM_REFRACTIVITY>
94.3205

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.20e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6,6-dimethyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]-1,3,5-triazine-2,4-diamine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259907
     RDKit          3D
6,6-Dimethyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]-1,6-dihydro-1,3,5-triazine...
 42 43  0  0  0  0  0  0  0  0999 V2000
   -3.7349   -1.2679   -0.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3247    0.1292   -0.5996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0203    0.0681   -2.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3763    1.0701   -0.4436 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2062    2.1484    0.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2639    3.0992    0.3800 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9683    2.4618    0.8370 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9442    1.6786    0.7632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7033    2.0171    1.3937 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0781    0.4663    0.0406 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0232   -0.3763   -0.0473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7681   -1.0389    1.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4339   -1.9826    0.9853 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6060   -1.1348    0.6125 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7919   -1.8838    0.4467 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9514   -1.1925    0.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9613    0.1747   -0.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072    0.8508   -0.4293 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0368    2.5967   -0.6434 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.3035    0.1909   -0.6090 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7748    1.0604   -1.0514 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.3072   -1.1773   -0.4297 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1579   -1.8568   -0.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2524   -3.5805    0.1217 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.6763   -1.5421   -0.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9335   -1.3257    0.9156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9879   -2.0239   -0.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6889    1.0983   -2.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9210   -0.1676   -2.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1968   -0.6572   -2.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3629    3.9021   -0.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9696    3.0373    1.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7369    2.4192    2.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2186    1.8790    0.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6304   -1.6347    1.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5556   -0.2874    1.9258 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5656   -2.6001    1.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1635   -2.6671    0.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7559   -0.3959    1.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3781   -0.6285   -0.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0441    0.7478    0.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2609   -1.6745   -0.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 10  2  1  0
 23 16  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  3 30  1  0
  6 31  1  0
  6 32  1  0
  9 33  1  0
  9 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 14 40  1  0
 17 41  1  0
 22 42  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: WRA                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -3.274  -0.942   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -4.607  -1.712   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      -5.941  -0.942   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      -5.941   0.598   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      -4.607   1.368   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -3.274   0.598   0.000  0.00  0.00           N+0
HETATM    7  O   UNK     0      -1.940   1.368   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.606   0.598   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.727   1.368   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.061   0.598   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       3.395   1.368   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.728   0.598   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.062   1.368   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.396   0.598   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.396  -0.942   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.062  -1.712   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.728  -0.942   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.458  -2.248   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.735  -0.996   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      -7.275  -1.712   0.000  0.00  0.00           N+0
HETATM   21  N   UNK     0      -4.607   2.908   0.000  0.00  0.00           N+0
HETATM   22 Cl   UNK     0       6.062   2.908   0.000  0.00  0.00          Cl+0
HETATM   23 Cl   UNK     0       8.729  -1.712   0.000  0.00  0.00          Cl+0
HETATM   24 Cl   UNK     0       6.062  -3.252   0.000  0.00  0.00          Cl+0
CONECT    1    2    6   18   19                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   20                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   21                                                  
CONECT    6    1    5    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14   22                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   23                                                  
CONECT   16   15   17   24                                                  
CONECT   17   12   16                                                       
CONECT   18    1                                                            
CONECT   19    1                                                            
CONECT   20    3                                                            
CONECT   21    5                                                            
CONECT   22   13                                                            
CONECT   23   15                                                            
CONECT   24   16                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   50    0
END

COMPND    HMDB0259907
HETATM    1  C1  UNL     1      -3.735  -1.268  -0.159  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.325   0.129  -0.600  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.020   0.068  -2.107  1.00  0.00           C  
HETATM    4  N1  UNL     1      -4.376   1.070  -0.444  1.00  0.00           N  
HETATM    5  C4  UNL     1      -4.206   2.148   0.221  1.00  0.00           C  
HETATM    6  N2  UNL     1      -5.264   3.099   0.380  1.00  0.00           N  
HETATM    7  N3  UNL     1      -2.968   2.462   0.837  1.00  0.00           N  
HETATM    8  C5  UNL     1      -1.944   1.679   0.763  1.00  0.00           C  
HETATM    9  N4  UNL     1      -0.703   2.017   1.394  1.00  0.00           N  
HETATM   10  N5  UNL     1      -2.078   0.466   0.041  1.00  0.00           N  
HETATM   11  O1  UNL     1      -1.023  -0.376  -0.047  1.00  0.00           O  
HETATM   12  C6  UNL     1      -0.768  -1.039   1.129  1.00  0.00           C  
HETATM   13  C7  UNL     1       0.434  -1.983   0.985  1.00  0.00           C  
HETATM   14  C8  UNL     1       1.606  -1.135   0.612  1.00  0.00           C  
HETATM   15  O2  UNL     1       2.792  -1.884   0.447  1.00  0.00           O  
HETATM   16  C9  UNL     1       3.951  -1.193   0.097  1.00  0.00           C  
HETATM   17  C10 UNL     1       3.961   0.175  -0.085  1.00  0.00           C  
HETATM   18  C11 UNL     1       5.107   0.851  -0.429  1.00  0.00           C  
HETATM   19 CL1  UNL     1       5.037   2.597  -0.643  1.00  0.00          CL  
HETATM   20  C12 UNL     1       6.304   0.191  -0.609  1.00  0.00           C  
HETATM   21 CL2  UNL     1       7.775   1.060  -1.051  1.00  0.00          CL  
HETATM   22  C13 UNL     1       6.307  -1.177  -0.430  1.00  0.00           C  
HETATM   23  C14 UNL     1       5.158  -1.857  -0.084  1.00  0.00           C  
HETATM   24 CL3  UNL     1       5.252  -3.580   0.122  1.00  0.00          CL  
HETATM   25  H1  UNL     1      -4.676  -1.542  -0.713  1.00  0.00           H  
HETATM   26  H2  UNL     1      -3.933  -1.326   0.916  1.00  0.00           H  
HETATM   27  H3  UNL     1      -2.988  -2.024  -0.442  1.00  0.00           H  
HETATM   28  H4  UNL     1      -2.689   1.098  -2.378  1.00  0.00           H  
HETATM   29  H5  UNL     1      -3.921  -0.168  -2.680  1.00  0.00           H  
HETATM   30  H6  UNL     1      -2.197  -0.657  -2.227  1.00  0.00           H  
HETATM   31  H7  UNL     1      -5.363   3.902  -0.281  1.00  0.00           H  
HETATM   32  H8  UNL     1      -5.970   3.037   1.145  1.00  0.00           H  
HETATM   33  H9  UNL     1      -0.737   2.419   2.347  1.00  0.00           H  
HETATM   34  H10 UNL     1       0.219   1.879   0.943  1.00  0.00           H  
HETATM   35  H11 UNL     1      -1.630  -1.635   1.492  1.00  0.00           H  
HETATM   36  H12 UNL     1      -0.556  -0.287   1.926  1.00  0.00           H  
HETATM   37  H13 UNL     1       0.566  -2.600   1.875  1.00  0.00           H  
HETATM   38  H14 UNL     1       0.164  -2.667   0.146  1.00  0.00           H  
HETATM   39  H15 UNL     1       1.756  -0.396   1.451  1.00  0.00           H  
HETATM   40  H16 UNL     1       1.378  -0.628  -0.337  1.00  0.00           H  
HETATM   41  H17 UNL     1       3.044   0.748   0.044  1.00  0.00           H  
HETATM   42  H18 UNL     1       7.261  -1.675  -0.577  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3    4   10
CONECT    3   28   29   30
CONECT    4    5    5
CONECT    5    6    7
CONECT    6   31   32
CONECT    7    8    8
CONECT    8    9   10
CONECT    9   33   34
CONECT   10   11
CONECT   11   12
CONECT   12   13   35   36
CONECT   13   14   37   38
CONECT   14   15   39   40
CONECT   15   16
CONECT   16   17   17   23
CONECT   17   18   41
CONECT   18   19   20   20
CONECT   20   21   22
CONECT   22   23   23   42
CONECT   23   24
END

HMDB0259907
     RDKit          3D
6,6-Dimethyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]-1,6-dihydro-1,3,5-triazine...
 42 43  0  0  0  0  0  0  0  0999 V2000
   -3.7349   -1.2679   -0.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3247    0.1292   -0.5996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0203    0.0681   -2.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3763    1.0701   -0.4436 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2062    2.1484    0.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2639    3.0992    0.3800 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9683    2.4618    0.8370 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9442    1.6786    0.7632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7033    2.0171    1.3937 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0781    0.4663    0.0406 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0232   -0.3763   -0.0473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7681   -1.0389    1.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4339   -1.9826    0.9853 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6060   -1.1348    0.6125 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7919   -1.8838    0.4467 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9514   -1.1925    0.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9613    0.1747   -0.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072    0.8508   -0.4293 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0368    2.5967   -0.6434 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.3035    0.1909   -0.6090 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7748    1.0604   -1.0514 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.3072   -1.1773   -0.4297 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1579   -1.8568   -0.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2524   -3.5805    0.1217 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.6763   -1.5421   -0.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9335   -1.3257    0.9156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9879   -2.0239   -0.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6889    1.0983   -2.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9210   -0.1676   -2.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1968   -0.6572   -2.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3629    3.9021   -0.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9696    3.0373    1.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7369    2.4192    2.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2186    1.8790    0.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6304   -1.6347    1.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5556   -0.2874    1.9258 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5656   -2.6001    1.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1635   -2.6671    0.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7559   -0.3959    1.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3781   -0.6285   -0.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0441    0.7478    0.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2609   -1.6745   -0.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 10  2  1  0
 23 16  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  3 30  1  0
  6 31  1  0
  6 32  1  0
  9 33  1  0
  9 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 14 40  1  0
 17 41  1  0
 22 42  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
BRL 6231mono-Hydrobromide	MeSH
Unspecified HCL OF BRL 6231	MeSH
4,6-diamino-(1,2-dihydro)-2,2-Dimethyl-1-(2,4,5-trichlorophenoxypropyloxy)-1,3,5-triazine.hcl	MeSH
WR99210-HCL	MeSH
BRL 6231HYdrochloride	MeSH

Chemical Formula

C₁₄H₁₈Cl₃N₅O₂

Average Molecular Weight

394.684

Monoisotopic Molecular Weight

393.052607966

IUPAC Name

6,6-dimethyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]-1,6-dihydro-1,3,5-triazine-2,4-diamine

Traditional Name

6,6-dimethyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]-1,3,5-triazine-2,4-diamine

CAS Registry Number

Not Available

SMILES

CC1(C)N=C(N)N=C(N)N1OCCCOC1=CC(Cl)=C(Cl)C=C1Cl

InChI Identifier

InChI=1S/C14H18Cl3N5O2/c1-14(2)21-12(18)20-13(19)22(14)24-5-3-4-23-11-7-9(16)8(15)6-10(11)17/h6-7H,3-5H2,1-2H3,(H4,18,19,20,21)

InChI Key

MJZJYWCQPMNPRM-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
Aminotriazine
Chlorobenzene
Halobenzene
Aryl chloride
Aryl halide
Monocyclic benzene moiety
1,3,5-triazine
Triazine
Guanidine
Azacycle
Organoheterocyclic compound
Ether
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
Imine
Organohalogen compound
Organochloride
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	2.92	ALOGPS
logP	2.8	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	20	ChemAxon
pKa (Strongest Basic)	7.27	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	98.46 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	94.32 m³·mol⁻¹	ChemAxon
Polarizability	38 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	183.554	32859911
AllCCS	[M+H-H2O]+	180.934	32859911
AllCCS	[M+Na]+	186.657	32859911
AllCCS	[M+NH4]+	185.967	32859911
AllCCS	[M-H]-	183.859	32859911
AllCCS	[M+Na-2H]-	184.243	32859911
AllCCS	[M+HCOO]-	184.792	32859911
DeepCCS	[M+H]+	180.085	30932474
DeepCCS	[M-H]-	177.727	30932474
DeepCCS	[M-2H]-	211.487	30932474
DeepCCS	[M+Na]+	186.713	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	2.43 minutes	32390414
Predicted by Siyang on May 30, 2022	13.1759 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.04 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1611.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	309.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	138.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	199.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	97.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	450.6 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	508.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	92.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	919.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	437.6 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1264.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	360.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	325.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	359.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	129.0 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	23.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
6,6-Dimethyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]-1,6-dihydro-1,3,5-triazine-2,4-diamine	CC1(C)N=C(N)N=C(N)N1OCCCOC1=CC(Cl)=C(Cl)C=C1Cl	4487.7	Standard polar	33892256
6,6-Dimethyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]-1,6-dihydro-1,3,5-triazine-2,4-diamine	CC1(C)N=C(N)N=C(N)N1OCCCOC1=CC(Cl)=C(Cl)C=C1Cl	2801.9	Standard non polar	33892256
6,6-Dimethyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]-1,6-dihydro-1,3,5-triazine-2,4-diamine	CC1(C)N=C(N)N=C(N)N1OCCCOC1=CC(Cl)=C(Cl)C=C1Cl	3045.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
6,6-Dimethyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]-1,6-dihydro-1,3,5-triazine-2,4-diamine,1TMS,isomer #1	CC1(C)N=C(N[Si](C)(C)C)N=C(N)N1OCCCOC1=CC(Cl)=C(Cl)C=C1Cl	3054.1	Semi standard non polar	33892256
6,6-Dimethyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]-1,6-dihydro-1,3,5-triazine-2,4-diamine,1TMS,isomer #1	CC1(C)N=C(N[Si](C)(C)C)N=C(N)N1OCCCOC1=CC(Cl)=C(Cl)C=C1Cl	2751.3	Standard non polar	33892256
6,6-Dimethyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]-1,6-dihydro-1,3,5-triazine-2,4-diamine,1TMS,isomer #1	CC1(C)N=C(N[Si](C)(C)C)N=C(N)N1OCCCOC1=CC(Cl)=C(Cl)C=C1Cl	5360.4	Standard polar	33892256
6,6-Dimethyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]-1,6-dihydro-1,3,5-triazine-2,4-diamine,1TMS,isomer #2	CC1(C)N=C(N)N=C(N[Si](C)(C)C)N1OCCCOC1=CC(Cl)=C(Cl)C=C1Cl	3038.8	Semi standard non polar	33892256
6,6-Dimethyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]-1,6-dihydro-1,3,5-triazine-2,4-diamine,1TMS,isomer #2	CC1(C)N=C(N)N=C(N[Si](C)(C)C)N1OCCCOC1=CC(Cl)=C(Cl)C=C1Cl	2731.0	Standard non polar	33892256
6,6-Dimethyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]-1,6-dihydro-1,3,5-triazine-2,4-diamine,1TMS,isomer #2	CC1(C)N=C(N)N=C(N[Si](C)(C)C)N1OCCCOC1=CC(Cl)=C(Cl)C=C1Cl	5323.5	Standard polar	33892256
6,6-Dimethyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]-1,6-dihydro-1,3,5-triazine-2,4-diamine,2TMS,isomer #1	CC1(C)N=C(N[Si](C)(C)C)N=C(N[Si](C)(C)C)N1OCCCOC1=CC(Cl)=C(Cl)C=C1Cl	3069.0	Semi standard non polar	33892256
6,6-Dimethyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]-1,6-dihydro-1,3,5-triazine-2,4-diamine,2TMS,isomer #1	CC1(C)N=C(N[Si](C)(C)C)N=C(N[Si](C)(C)C)N1OCCCOC1=CC(Cl)=C(Cl)C=C1Cl	2752.8	Standard non polar	33892256
6,6-Dimethyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]-1,6-dihydro-1,3,5-triazine-2,4-diamine,2TMS,isomer #1	CC1(C)N=C(N[Si](C)(C)C)N=C(N[Si](C)(C)C)N1OCCCOC1=CC(Cl)=C(Cl)C=C1Cl	5372.9	Standard polar	33892256
6,6-Dimethyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]-1,6-dihydro-1,3,5-triazine-2,4-diamine,2TMS,isomer #2	CC1(C)N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N)N1OCCCOC1=CC(Cl)=C(Cl)C=C1Cl	3059.3	Semi standard non polar	33892256
6,6-Dimethyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]-1,6-dihydro-1,3,5-triazine-2,4-diamine,2TMS,isomer #2	CC1(C)N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N)N1OCCCOC1=CC(Cl)=C(Cl)C=C1Cl	2701.5	Standard non polar	33892256
6,6-Dimethyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]-1,6-dihydro-1,3,5-triazine-2,4-diamine,2TMS,isomer #2	CC1(C)N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N)N1OCCCOC1=CC(Cl)=C(Cl)C=C1Cl	5103.5	Standard polar	33892256
6,6-Dimethyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]-1,6-dihydro-1,3,5-triazine-2,4-diamine,2TMS,isomer #3	CC1(C)N=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)N1OCCCOC1=CC(Cl)=C(Cl)C=C1Cl	2990.9	Semi standard non polar	33892256
6,6-Dimethyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]-1,6-dihydro-1,3,5-triazine-2,4-diamine,2TMS,isomer #3	CC1(C)N=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)N1OCCCOC1=CC(Cl)=C(Cl)C=C1Cl	2752.9	Standard non polar	33892256
6,6-Dimethyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]-1,6-dihydro-1,3,5-triazine-2,4-diamine,2TMS,isomer #3	CC1(C)N=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)N1OCCCOC1=CC(Cl)=C(Cl)C=C1Cl	5190.8	Standard polar	33892256
6,6-Dimethyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]-1,6-dihydro-1,3,5-triazine-2,4-diamine,3TMS,isomer #1	CC1(C)N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N[Si](C)(C)C)N1OCCCOC1=CC(Cl)=C(Cl)C=C1Cl	3085.0	Semi standard non polar	33892256
6,6-Dimethyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]-1,6-dihydro-1,3,5-triazine-2,4-diamine,3TMS,isomer #1	CC1(C)N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N[Si](C)(C)C)N1OCCCOC1=CC(Cl)=C(Cl)C=C1Cl	2673.4	Standard non polar	33892256
6,6-Dimethyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]-1,6-dihydro-1,3,5-triazine-2,4-diamine,3TMS,isomer #1	CC1(C)N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N[Si](C)(C)C)N1OCCCOC1=CC(Cl)=C(Cl)C=C1Cl	4808.4	Standard polar	33892256
6,6-Dimethyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]-1,6-dihydro-1,3,5-triazine-2,4-diamine,3TMS,isomer #2	CC1(C)N=C(N[Si](C)(C)C)N=C(N([Si](C)(C)C)[Si](C)(C)C)N1OCCCOC1=CC(Cl)=C(Cl)C=C1Cl	3040.3	Semi standard non polar	33892256
6,6-Dimethyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]-1,6-dihydro-1,3,5-triazine-2,4-diamine,3TMS,isomer #2	CC1(C)N=C(N[Si](C)(C)C)N=C(N([Si](C)(C)C)[Si](C)(C)C)N1OCCCOC1=CC(Cl)=C(Cl)C=C1Cl	2745.0	Standard non polar	33892256
6,6-Dimethyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]-1,6-dihydro-1,3,5-triazine-2,4-diamine,3TMS,isomer #2	CC1(C)N=C(N[Si](C)(C)C)N=C(N([Si](C)(C)C)[Si](C)(C)C)N1OCCCOC1=CC(Cl)=C(Cl)C=C1Cl	4947.4	Standard polar	33892256
6,6-Dimethyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]-1,6-dihydro-1,3,5-triazine-2,4-diamine,4TMS,isomer #1	CC1(C)N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N([Si](C)(C)C)[Si](C)(C)C)N1OCCCOC1=CC(Cl)=C(Cl)C=C1Cl	3150.3	Semi standard non polar	33892256
6,6-Dimethyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]-1,6-dihydro-1,3,5-triazine-2,4-diamine,4TMS,isomer #1	CC1(C)N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N([Si](C)(C)C)[Si](C)(C)C)N1OCCCOC1=CC(Cl)=C(Cl)C=C1Cl	2633.1	Standard non polar	33892256
6,6-Dimethyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]-1,6-dihydro-1,3,5-triazine-2,4-diamine,4TMS,isomer #1	CC1(C)N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N([Si](C)(C)C)[Si](C)(C)C)N1OCCCOC1=CC(Cl)=C(Cl)C=C1Cl	4363.6	Standard polar	33892256
6,6-Dimethyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]-1,6-dihydro-1,3,5-triazine-2,4-diamine,1TBDMS,isomer #1	CC1(C)N=C(N[Si](C)(C)C(C)(C)C)N=C(N)N1OCCCOC1=CC(Cl)=C(Cl)C=C1Cl	3223.2	Semi standard non polar	33892256
6,6-Dimethyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]-1,6-dihydro-1,3,5-triazine-2,4-diamine,1TBDMS,isomer #1	CC1(C)N=C(N[Si](C)(C)C(C)(C)C)N=C(N)N1OCCCOC1=CC(Cl)=C(Cl)C=C1Cl	2929.6	Standard non polar	33892256
6,6-Dimethyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]-1,6-dihydro-1,3,5-triazine-2,4-diamine,1TBDMS,isomer #1	CC1(C)N=C(N[Si](C)(C)C(C)(C)C)N=C(N)N1OCCCOC1=CC(Cl)=C(Cl)C=C1Cl	5351.5	Standard polar	33892256
6,6-Dimethyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]-1,6-dihydro-1,3,5-triazine-2,4-diamine,1TBDMS,isomer #2	CC1(C)N=C(N)N=C(N[Si](C)(C)C(C)(C)C)N1OCCCOC1=CC(Cl)=C(Cl)C=C1Cl	3193.8	Semi standard non polar	33892256
6,6-Dimethyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]-1,6-dihydro-1,3,5-triazine-2,4-diamine,1TBDMS,isomer #2	CC1(C)N=C(N)N=C(N[Si](C)(C)C(C)(C)C)N1OCCCOC1=CC(Cl)=C(Cl)C=C1Cl	2936.0	Standard non polar	33892256
6,6-Dimethyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]-1,6-dihydro-1,3,5-triazine-2,4-diamine,1TBDMS,isomer #2	CC1(C)N=C(N)N=C(N[Si](C)(C)C(C)(C)C)N1OCCCOC1=CC(Cl)=C(Cl)C=C1Cl	5328.7	Standard polar	33892256
6,6-Dimethyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]-1,6-dihydro-1,3,5-triazine-2,4-diamine,2TBDMS,isomer #1	CC1(C)N=C(N[Si](C)(C)C(C)(C)C)N=C(N[Si](C)(C)C(C)(C)C)N1OCCCOC1=CC(Cl)=C(Cl)C=C1Cl	3431.5	Semi standard non polar	33892256
6,6-Dimethyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]-1,6-dihydro-1,3,5-triazine-2,4-diamine,2TBDMS,isomer #1	CC1(C)N=C(N[Si](C)(C)C(C)(C)C)N=C(N[Si](C)(C)C(C)(C)C)N1OCCCOC1=CC(Cl)=C(Cl)C=C1Cl	3081.5	Standard non polar	33892256
6,6-Dimethyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]-1,6-dihydro-1,3,5-triazine-2,4-diamine,2TBDMS,isomer #1	CC1(C)N=C(N[Si](C)(C)C(C)(C)C)N=C(N[Si](C)(C)C(C)(C)C)N1OCCCOC1=CC(Cl)=C(Cl)C=C1Cl	5369.1	Standard polar	33892256
6,6-Dimethyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]-1,6-dihydro-1,3,5-triazine-2,4-diamine,2TBDMS,isomer #2	CC1(C)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(N)N1OCCCOC1=CC(Cl)=C(Cl)C=C1Cl	3415.9	Semi standard non polar	33892256
6,6-Dimethyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]-1,6-dihydro-1,3,5-triazine-2,4-diamine,2TBDMS,isomer #2	CC1(C)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(N)N1OCCCOC1=CC(Cl)=C(Cl)C=C1Cl	3010.3	Standard non polar	33892256
6,6-Dimethyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]-1,6-dihydro-1,3,5-triazine-2,4-diamine,2TBDMS,isomer #2	CC1(C)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(N)N1OCCCOC1=CC(Cl)=C(Cl)C=C1Cl	5053.8	Standard polar	33892256
6,6-Dimethyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]-1,6-dihydro-1,3,5-triazine-2,4-diamine,2TBDMS,isomer #3	CC1(C)N=C(N)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N1OCCCOC1=CC(Cl)=C(Cl)C=C1Cl	3369.2	Semi standard non polar	33892256
6,6-Dimethyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]-1,6-dihydro-1,3,5-triazine-2,4-diamine,2TBDMS,isomer #3	CC1(C)N=C(N)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N1OCCCOC1=CC(Cl)=C(Cl)C=C1Cl	3111.1	Standard non polar	33892256
6,6-Dimethyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]-1,6-dihydro-1,3,5-triazine-2,4-diamine,2TBDMS,isomer #3	CC1(C)N=C(N)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N1OCCCOC1=CC(Cl)=C(Cl)C=C1Cl	5169.0	Standard polar	33892256
6,6-Dimethyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]-1,6-dihydro-1,3,5-triazine-2,4-diamine,3TBDMS,isomer #1	CC1(C)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(N[Si](C)(C)C(C)(C)C)N1OCCCOC1=CC(Cl)=C(Cl)C=C1Cl	3578.8	Semi standard non polar	33892256
6,6-Dimethyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]-1,6-dihydro-1,3,5-triazine-2,4-diamine,3TBDMS,isomer #1	CC1(C)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(N[Si](C)(C)C(C)(C)C)N1OCCCOC1=CC(Cl)=C(Cl)C=C1Cl	3101.0	Standard non polar	33892256
6,6-Dimethyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]-1,6-dihydro-1,3,5-triazine-2,4-diamine,3TBDMS,isomer #1	CC1(C)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(N[Si](C)(C)C(C)(C)C)N1OCCCOC1=CC(Cl)=C(Cl)C=C1Cl	4753.5	Standard polar	33892256
6,6-Dimethyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]-1,6-dihydro-1,3,5-triazine-2,4-diamine,3TBDMS,isomer #2	CC1(C)N=C(N[Si](C)(C)C(C)(C)C)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N1OCCCOC1=CC(Cl)=C(Cl)C=C1Cl	3543.4	Semi standard non polar	33892256
6,6-Dimethyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]-1,6-dihydro-1,3,5-triazine-2,4-diamine,3TBDMS,isomer #2	CC1(C)N=C(N[Si](C)(C)C(C)(C)C)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N1OCCCOC1=CC(Cl)=C(Cl)C=C1Cl	3208.1	Standard non polar	33892256
6,6-Dimethyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]-1,6-dihydro-1,3,5-triazine-2,4-diamine,3TBDMS,isomer #2	CC1(C)N=C(N[Si](C)(C)C(C)(C)C)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N1OCCCOC1=CC(Cl)=C(Cl)C=C1Cl	4882.9	Standard polar	33892256
6,6-Dimethyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]-1,6-dihydro-1,3,5-triazine-2,4-diamine,4TBDMS,isomer #1	CC1(C)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N1OCCCOC1=CC(Cl)=C(Cl)C=C1Cl	3772.2	Semi standard non polar	33892256
6,6-Dimethyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]-1,6-dihydro-1,3,5-triazine-2,4-diamine,4TBDMS,isomer #1	CC1(C)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N1OCCCOC1=CC(Cl)=C(Cl)C=C1Cl	3210.9	Standard non polar	33892256
6,6-Dimethyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]-1,6-dihydro-1,3,5-triazine-2,4-diamine,4TBDMS,isomer #1	CC1(C)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N1OCCCOC1=CC(Cl)=C(Cl)C=C1Cl	4320.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 6,6-Dimethyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]-1,6-dihydro-1,3,5-triazine-2,4-diamine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0007-3911000000-dc818267ff2df53b92ac	2017-08-28	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6,6-Dimethyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]-1,6-dihydro-1,3,5-triazine-2,4-diamine 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
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,6-Dimethyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]-1,6-dihydro-1,3,5-triazine-2,4-diamine 10V, Positive-QTOF	splash10-0006-0359000000-929a9f76ced6d1279dd4	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,6-Dimethyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]-1,6-dihydro-1,3,5-triazine-2,4-diamine 20V, Positive-QTOF	splash10-000i-1491000000-9c245b0f5e9820b2b6fc	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,6-Dimethyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]-1,6-dihydro-1,3,5-triazine-2,4-diamine 40V, Positive-QTOF	splash10-0007-9830000000-43a4a65d97e22b465cb7	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,6-Dimethyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]-1,6-dihydro-1,3,5-triazine-2,4-diamine 10V, Negative-QTOF	splash10-0006-0719000000-69538a1dd43895a2aa88	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,6-Dimethyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]-1,6-dihydro-1,3,5-triazine-2,4-diamine 20V, Negative-QTOF	splash10-0006-2900000000-4ca0c07656a828f1b39d	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,6-Dimethyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]-1,6-dihydro-1,3,5-triazine-2,4-diamine 40V, Negative-QTOF	splash10-0006-2900000000-0e2fb7ed0669e00d69cf	2017-07-26	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

DB08734

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

108629

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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 6,6-Dimethyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]-1,6-dihydro-1,3,5-triazine-2,4-diamine (HMDB0259907)

MOL for HMDB0259907 (6,6-Dimethyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]-1,6-dihydro-1,3,5-triazine-2,4-diamine)

3D MOL for HMDB0259907 (6,6-Dimethyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]-1,6-dihydro-1,3,5-triazine-2,4-diamine)

3D SDF for HMDB0259907 (6,6-Dimethyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]-1,6-dihydro-1,3,5-triazine-2,4-diamine)

3D-SDF for HMDB0259907 (6,6-Dimethyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]-1,6-dihydro-1,3,5-triazine-2,4-diamine)

PDB for HMDB0259907 (6,6-Dimethyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]-1,6-dihydro-1,3,5-triazine-2,4-diamine)

3D PDB for HMDB0259907 (6,6-Dimethyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]-1,6-dihydro-1,3,5-triazine-2,4-diamine)

SMILES for HMDB0259907 (6,6-Dimethyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]-1,6-dihydro-1,3,5-triazine-2,4-diamine)

INCHI for HMDB0259907 (6,6-Dimethyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]-1,6-dihydro-1,3,5-triazine-2,4-diamine)

Structure for HMDB0259907 (6,6-Dimethyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]-1,6-dihydro-1,3,5-triazine-2,4-diamine)

3D Structure for HMDB0259907 (6,6-Dimethyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]-1,6-dihydro-1,3,5-triazine-2,4-diamine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra