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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:03:45 UTC

Update Date

2022-03-07 02:55:31 UTC

HMDB ID

HMDB0037802

Secondary Accession Numbers

HMDB37802

Metabolite Identification

Common Name

2-[4,6-Bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-(octyloxy)phenol

Description

2-[4,6-Bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-(octyloxy)phenol 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 2-[4,6-Bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-(octyloxy)phenol.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 02241219512D          

 38 41  0  0  0  0            999 V2000
   -3.5689   -0.6132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5689   -1.4382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8553   -1.8507    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1429   -1.4382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1429   -0.6132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8553   -0.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8553    0.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4279   -1.8507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2839   -1.8507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4279   -2.6757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -3.0883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0021   -2.6757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0021   -1.8507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 34 35  1  0  0  0  0
 34 37  1  0  0  0  0
 35 36  2  0  0  0  0
 36 38  1  0  0  0  0
M  END

HMDB0037802
     RDKit          3D
2-[4,6-Bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-(octyloxy)phenol
 77 80  0  0  0  0  0  0  0  0999 V2000
   11.9730   -1.5932   -0.9051 C   0  0  0  0  0  0  0  0  0  0  0  0
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 37 76  1  0
 38 77  1  0
M  END


  Mrv0541 02241219512D          

 38 41  0  0  0  0            999 V2000
   -3.5689   -0.6132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5689   -1.4382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7126   -2.6771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9990   -3.0897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2839   -2.6771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4276   -3.0897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5689   -3.0897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 15  1  0  0  0  0
  7 19  2  0  0  0  0
  8 10  1  0  0  0  0
  8 14  2  0  0  0  0
  9 32  2  0  0  0  0
  9 36  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
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 14 22  1  0  0  0  0
 15 16  2  0  0  0  0
 15 21  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 34 37  1  0  0  0  0
 35 36  2  0  0  0  0
 36 38  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037802

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCOC1=CC(O)=C(C=C1)C1=NC(=NC(=N1)C1=CC=C(C)C=C1C)C1=CC=C(C)C=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C33H39N3O2/c1-6-7-8-9-10-11-18-38-26-14-17-29(30(37)21-26)33-35-31(27-15-12-22(2)19-24(27)4)34-32(36-33)28-16-13-23(3)20-25(28)5/h12-17,19-21,37H,6-11,18H2,1-5H3

> <INCHI_KEY>
ZSSVCEUEVMALRD-UHFFFAOYSA-N

> <FORMULA>
C33H39N3O2

> <MOLECULAR_WEIGHT>
509.6817

> <EXACT_MASS>
509.304227507

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
62.948609541214026

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-(octyloxy)phenol

> <ALOGPS_LOGP>
7.64

> <JCHEM_LOGP>
11.426863915333335

> <ALOGPS_LOGS>
-6.06

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.672330194010068

> <JCHEM_PKA_STRONGEST_BASIC>
-0.4262360507909283

> <JCHEM_POLAR_SURFACE_AREA>
68.13000000000001

> <JCHEM_REFRACTIVITY>
189.6414

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.41e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-(octyloxy)phenol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037802
     RDKit          3D
2-[4,6-Bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-(octyloxy)phenol
 77 80  0  0  0  0  0  0  0  0999 V2000
   11.9730   -1.5932   -0.9051 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4937   -1.5284   -1.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9816   -0.1032   -1.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4797   -0.0751   -1.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9332    1.3211   -1.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4468    1.4015   -1.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6951    0.6250   -0.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2126    0.7836   -0.5506 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4277    0.1173    0.3887 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0677    0.0634    0.4269 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2789    0.6894   -0.5103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0973    0.6312   -0.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7711   -0.0612    0.5362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2358   -0.0953    0.5526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8736    0.5040   -0.4910 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2057    0.5682   -0.5800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9638    1.1731   -1.6607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3526    1.2124   -1.5948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1112    1.7682   -2.6069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5042    2.3061   -3.7247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3419    2.9096   -4.8215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1377    2.2725   -3.7995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3698    1.7022   -2.7604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8859    1.7087   -2.9144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8813    0.0005    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3266   -0.6179    1.5113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1938   -1.1549    2.5390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5710   -0.9178    2.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4488   -1.4032    3.3906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0086   -2.1371    4.4656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9734   -2.6621    5.4995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6598   -2.3762    4.5710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7736   -1.8775    3.5985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3350   -2.1954    3.7664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9859   -0.6358    1.5167 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0156   -0.6830    1.4662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5588   -1.3972    2.4962 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4111   -0.6251    1.4169 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4945   -0.8725   -1.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2343   -1.2436    0.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3717   -2.5876   -1.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9727   -2.1611   -0.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2554   -1.9670   -2.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4476    0.5160   -1.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2791    0.3420   -0.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2767   -0.4696   -2.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0181   -0.6758   -0.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1959    1.8313   -0.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3841    1.9651   -1.9456 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2073    1.0294   -2.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1584    2.4662   -1.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9665    0.9554    0.7417 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0041   -0.4354   -0.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0191    0.3465   -1.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9493    1.8711   -0.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7868    1.2409   -1.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7100    1.1329   -1.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8022    0.7836   -0.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1913    1.8010   -2.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4521    2.2249   -5.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3670    3.1244   -4.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9128    3.8827   -5.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6766    2.6955   -4.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4460    0.7108   -2.8020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6276    2.1156   -3.9132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4445    2.4242   -2.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9002   -0.3389    1.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5114   -1.2165    3.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7383   -1.8906    5.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5036   -3.5570    5.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4491   -2.8734    6.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2832   -2.9486    5.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7720   -1.2994    4.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1809   -2.9223    4.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9046   -2.6193    2.8343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0119   -1.8719    3.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0142   -1.1276    2.1667 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  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
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 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 16 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 26 35  2  0
 13 36  1  0
 36 37  1  0
 36 38  2  0
 38 10  1  0
 35 14  1  0
 23 17  1  0
 33 27  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  2 42  1  0
  2 43  1  0
  3 44  1  0
  3 45  1  0
  4 46  1  0
  4 47  1  0
  5 48  1  0
  5 49  1  0
  6 50  1  0
  6 51  1  0
  7 52  1  0
  7 53  1  0
  8 54  1  0
  8 55  1  0
 11 56  1  0
 12 57  1  0
 18 58  1  0
 19 59  1  0
 21 60  1  0
 21 61  1  0
 21 62  1  0
 22 63  1  0
 24 64  1  0
 24 65  1  0
 24 66  1  0
 28 67  1  0
 29 68  1  0
 31 69  1  0
 31 70  1  0
 31 71  1  0
 32 72  1  0
 34 73  1  0
 34 74  1  0
 34 75  1  0
 37 76  1  0
 38 77  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  N   UNK     0      -6.662  -1.145   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      -6.662  -2.685   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -5.330  -3.455   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -4.000  -2.685   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      -4.000  -1.145   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      -5.330  -0.377   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.330   1.163   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.665  -3.455   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -7.997  -3.455   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.665  -4.995   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.333  -5.765   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.004  -4.995   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.004  -3.455   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.333  -2.685   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.995   1.933   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.995   3.473   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.330   4.243   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.665   3.473   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.665   1.933   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.330   5.783   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.660   1.163   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.333  -1.145   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       1.331  -5.765   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       2.665  -4.995   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.997  -5.767   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.332  -5.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.664  -5.772   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.999  -5.005   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.331  -5.778   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.666  -5.010   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.998  -5.783   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -9.331  -2.690   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -10.664  -3.455   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -10.664  -4.997   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -9.331  -5.767   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -7.997  -4.997   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -11.998  -5.767   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -6.662  -5.767   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3    9                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    1    5    7                                                  
CONECT    7    6   15   19                                                  
CONECT    8    4   10   14                                                  
CONECT    9    2   32   36                                                  
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   23                                                  
CONECT   13   12   14                                                       
CONECT   14    8   13   22                                                  
CONECT   15    7   16   21                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19    7   18                                                       
CONECT   20   17                                                            
CONECT   21   15                                                            
CONECT   22   14                                                            
CONECT   23   12   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30                                                            
CONECT   32    9   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   37                                                  
CONECT   35   34   36                                                       
CONECT   36    9   35   38                                                  
CONECT   37   34                                                            
CONECT   38   36                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   82    0
END

COMPND    HMDB0037802
HETATM    1  C1  UNL     1      11.973  -1.593  -0.905  1.00  0.00           C  
HETATM    2  C2  UNL     1      10.494  -1.528  -1.101  1.00  0.00           C  
HETATM    3  C3  UNL     1       9.982  -0.103  -1.021  1.00  0.00           C  
HETATM    4  C4  UNL     1       8.480  -0.075  -1.221  1.00  0.00           C  
HETATM    5  C5  UNL     1       7.933   1.321  -1.154  1.00  0.00           C  
HETATM    6  C6  UNL     1       6.447   1.401  -1.340  1.00  0.00           C  
HETATM    7  C7  UNL     1       5.695   0.625  -0.273  1.00  0.00           C  
HETATM    8  C8  UNL     1       4.213   0.784  -0.551  1.00  0.00           C  
HETATM    9  O1  UNL     1       3.428   0.117   0.389  1.00  0.00           O  
HETATM   10  C9  UNL     1       2.068   0.063   0.427  1.00  0.00           C  
HETATM   11  C10 UNL     1       1.279   0.689  -0.510  1.00  0.00           C  
HETATM   12  C11 UNL     1      -0.097   0.631  -0.461  1.00  0.00           C  
HETATM   13  C12 UNL     1      -0.771  -0.061   0.536  1.00  0.00           C  
HETATM   14  C13 UNL     1      -2.236  -0.095   0.553  1.00  0.00           C  
HETATM   15  N1  UNL     1      -2.874   0.504  -0.491  1.00  0.00           N  
HETATM   16  C14 UNL     1      -4.206   0.568  -0.580  1.00  0.00           C  
HETATM   17  C15 UNL     1      -4.964   1.173  -1.661  1.00  0.00           C  
HETATM   18  C16 UNL     1      -6.353   1.212  -1.595  1.00  0.00           C  
HETATM   19  C17 UNL     1      -7.111   1.768  -2.607  1.00  0.00           C  
HETATM   20  C18 UNL     1      -6.504   2.306  -3.725  1.00  0.00           C  
HETATM   21  C19 UNL     1      -7.342   2.910  -4.822  1.00  0.00           C  
HETATM   22  C20 UNL     1      -5.138   2.273  -3.800  1.00  0.00           C  
HETATM   23  C21 UNL     1      -4.370   1.702  -2.760  1.00  0.00           C  
HETATM   24  C22 UNL     1      -2.886   1.709  -2.914  1.00  0.00           C  
HETATM   25  N2  UNL     1      -4.881   0.000   0.433  1.00  0.00           N  
HETATM   26  C23 UNL     1      -4.327  -0.618   1.511  1.00  0.00           C  
HETATM   27  C24 UNL     1      -5.194  -1.155   2.539  1.00  0.00           C  
HETATM   28  C25 UNL     1      -6.571  -0.918   2.443  1.00  0.00           C  
HETATM   29  C26 UNL     1      -7.449  -1.403   3.391  1.00  0.00           C  
HETATM   30  C27 UNL     1      -7.009  -2.137   4.466  1.00  0.00           C  
HETATM   31  C28 UNL     1      -7.973  -2.662   5.499  1.00  0.00           C  
HETATM   32  C29 UNL     1      -5.660  -2.376   4.571  1.00  0.00           C  
HETATM   33  C30 UNL     1      -4.774  -1.878   3.598  1.00  0.00           C  
HETATM   34  C31 UNL     1      -3.335  -2.195   3.766  1.00  0.00           C  
HETATM   35  N3  UNL     1      -2.986  -0.636   1.517  1.00  0.00           N  
HETATM   36  C32 UNL     1       0.016  -0.683   1.466  1.00  0.00           C  
HETATM   37  O2  UNL     1      -0.559  -1.397   2.496  1.00  0.00           O  
HETATM   38  C33 UNL     1       1.411  -0.625   1.417  1.00  0.00           C  
HETATM   39  H1  UNL     1      12.495  -0.872  -1.585  1.00  0.00           H  
HETATM   40  H2  UNL     1      12.234  -1.244   0.122  1.00  0.00           H  
HETATM   41  H3  UNL     1      12.372  -2.588  -1.131  1.00  0.00           H  
HETATM   42  H4  UNL     1       9.973  -2.161  -0.361  1.00  0.00           H  
HETATM   43  H5  UNL     1      10.255  -1.967  -2.105  1.00  0.00           H  
HETATM   44  H6  UNL     1      10.448   0.516  -1.808  1.00  0.00           H  
HETATM   45  H7  UNL     1      10.279   0.342  -0.051  1.00  0.00           H  
HETATM   46  H8  UNL     1       8.277  -0.470  -2.232  1.00  0.00           H  
HETATM   47  H9  UNL     1       8.018  -0.676  -0.434  1.00  0.00           H  
HETATM   48  H10 UNL     1       8.196   1.831  -0.195  1.00  0.00           H  
HETATM   49  H11 UNL     1       8.384   1.965  -1.946  1.00  0.00           H  
HETATM   50  H12 UNL     1       6.207   1.029  -2.354  1.00  0.00           H  
HETATM   51  H13 UNL     1       6.158   2.466  -1.241  1.00  0.00           H  
HETATM   52  H14 UNL     1       5.967   0.955   0.742  1.00  0.00           H  
HETATM   53  H15 UNL     1       6.004  -0.435  -0.347  1.00  0.00           H  
HETATM   54  H16 UNL     1       4.019   0.346  -1.550  1.00  0.00           H  
HETATM   55  H17 UNL     1       3.949   1.871  -0.639  1.00  0.00           H  
HETATM   56  H18 UNL     1       1.787   1.241  -1.306  1.00  0.00           H  
HETATM   57  H19 UNL     1      -0.710   1.133  -1.208  1.00  0.00           H  
HETATM   58  H20 UNL     1      -6.802   0.784  -0.705  1.00  0.00           H  
HETATM   59  H21 UNL     1      -8.191   1.801  -2.557  1.00  0.00           H  
HETATM   60  H22 UNL     1      -7.452   2.225  -5.666  1.00  0.00           H  
HETATM   61  H23 UNL     1      -8.367   3.124  -4.446  1.00  0.00           H  
HETATM   62  H24 UNL     1      -6.913   3.883  -5.154  1.00  0.00           H  
HETATM   63  H25 UNL     1      -4.677   2.695  -4.678  1.00  0.00           H  
HETATM   64  H26 UNL     1      -2.446   0.711  -2.802  1.00  0.00           H  
HETATM   65  H27 UNL     1      -2.628   2.116  -3.913  1.00  0.00           H  
HETATM   66  H28 UNL     1      -2.445   2.424  -2.164  1.00  0.00           H  
HETATM   67  H29 UNL     1      -6.900  -0.339   1.591  1.00  0.00           H  
HETATM   68  H30 UNL     1      -8.511  -1.216   3.312  1.00  0.00           H  
HETATM   69  H31 UNL     1      -8.738  -1.891   5.726  1.00  0.00           H  
HETATM   70  H32 UNL     1      -8.504  -3.557   5.164  1.00  0.00           H  
HETATM   71  H33 UNL     1      -7.449  -2.873   6.440  1.00  0.00           H  
HETATM   72  H34 UNL     1      -5.283  -2.949   5.405  1.00  0.00           H  
HETATM   73  H35 UNL     1      -2.772  -1.299   4.040  1.00  0.00           H  
HETATM   74  H36 UNL     1      -3.181  -2.922   4.618  1.00  0.00           H  
HETATM   75  H37 UNL     1      -2.905  -2.619   2.834  1.00  0.00           H  
HETATM   76  H38 UNL     1      -0.012  -1.872   3.201  1.00  0.00           H  
HETATM   77  H39 UNL     1       2.014  -1.128   2.167  1.00  0.00           H  
CONECT    1    2   39   40   41
CONECT    2    3   42   43
CONECT    3    4   44   45
CONECT    4    5   46   47
CONECT    5    6   48   49
CONECT    6    7   50   51
CONECT    7    8   52   53
CONECT    8    9   54   55
CONECT    9   10
CONECT   10   11   11   38
CONECT   11   12   56
CONECT   12   13   13   57
CONECT   13   14   36
CONECT   14   15   15   35
CONECT   15   16
CONECT   16   17   25   25
CONECT   17   18   18   23
CONECT   18   19   58
CONECT   19   20   20   59
CONECT   20   21   22
CONECT   21   60   61   62
CONECT   22   23   23   63
CONECT   23   24
CONECT   24   64   65   66
CONECT   25   26
CONECT   26   27   35   35
CONECT   27   28   28   33
CONECT   28   29   67
CONECT   29   30   30   68
CONECT   30   31   32
CONECT   31   69   70   71
CONECT   32   33   33   72
CONECT   33   34
CONECT   34   73   74   75
CONECT   36   37   38   38
CONECT   37   76
CONECT   38   77
END

HMDB0037802
     RDKit          3D
2-[4,6-Bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-(octyloxy)phenol
 77 80  0  0  0  0  0  0  0  0999 V2000
   11.9730   -1.5932   -0.9051 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4937   -1.5284   -1.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9816   -0.1032   -1.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4797   -0.0751   -1.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9332    1.3211   -1.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4468    1.4015   -1.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6951    0.6250   -0.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2126    0.7836   -0.5506 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4277    0.1173    0.3887 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0677    0.0634    0.4269 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2789    0.6894   -0.5103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0973    0.6312   -0.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7711   -0.0612    0.5362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2358   -0.0953    0.5526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8736    0.5040   -0.4910 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2057    0.5682   -0.5800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9638    1.1731   -1.6607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3526    1.2124   -1.5948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1112    1.7682   -2.6069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5042    2.3061   -3.7247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3419    2.9096   -4.8215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1377    2.2725   -3.7995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3698    1.7022   -2.7604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8859    1.7087   -2.9144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8813    0.0005    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3266   -0.6179    1.5113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1938   -1.1549    2.5390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5710   -0.9178    2.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4488   -1.4032    3.3906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0086   -2.1371    4.4656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9734   -2.6621    5.4995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6598   -2.3762    4.5710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7736   -1.8775    3.5985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3350   -2.1954    3.7664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9859   -0.6358    1.5167 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0156   -0.6830    1.4662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5588   -1.3972    2.4962 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4111   -0.6251    1.4169 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4945   -0.8725   -1.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2343   -1.2436    0.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3717   -2.5876   -1.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9727   -2.1611   -0.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2554   -1.9670   -2.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4476    0.5160   -1.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2791    0.3420   -0.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2767   -0.4696   -2.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0181   -0.6758   -0.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1959    1.8313   -0.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3841    1.9651   -1.9456 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2073    1.0294   -2.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1584    2.4662   -1.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9665    0.9554    0.7417 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0041   -0.4354   -0.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0191    0.3465   -1.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9493    1.8711   -0.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7868    1.2409   -1.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7100    1.1329   -1.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8022    0.7836   -0.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1913    1.8010   -2.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4521    2.2249   -5.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3670    3.1244   -4.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9128    3.8827   -5.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6766    2.6955   -4.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4460    0.7108   -2.8020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6276    2.1156   -3.9132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4445    2.4242   -2.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9002   -0.3389    1.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5114   -1.2165    3.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7383   -1.8906    5.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5036   -3.5570    5.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4491   -2.8734    6.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2832   -2.9486    5.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7720   -1.2994    4.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1809   -2.9223    4.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9046   -2.6193    2.8343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0119   -1.8719    3.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0142   -1.1276    2.1667 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  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 16 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 26 35  2  0
 13 36  1  0
 36 37  1  0
 36 38  2  0
 38 10  1  0
 35 14  1  0
 23 17  1  0
 33 27  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  2 42  1  0
  2 43  1  0
  3 44  1  0
  3 45  1  0
  4 46  1  0
  4 47  1  0
  5 48  1  0
  5 49  1  0
  6 50  1  0
  6 51  1  0
  7 52  1  0
  7 53  1  0
  8 54  1  0
  8 55  1  0
 11 56  1  0
 12 57  1  0
 18 58  1  0
 19 59  1  0
 21 60  1  0
 21 61  1  0
 21 62  1  0
 22 63  1  0
 24 64  1  0
 24 65  1  0
 24 66  1  0
 28 67  1  0
 29 68  1  0
 31 69  1  0
 31 70  1  0
 31 71  1  0
 32 72  1  0
 34 73  1  0
 34 74  1  0
 34 75  1  0
 37 76  1  0
 38 77  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-[4,6-Di-(2,4-xylyl)-S-triazin-2-yl]-5-(octyloxy)phenol, 8ci	HMDB
Cysorb uv-1164	HMDB

Chemical Formula

C₃₃H₃₉N₃O₂

Average Molecular Weight

509.6817

Monoisotopic Molecular Weight

509.304227507

IUPAC Name

2-[bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-(octyloxy)phenol

Traditional Name

2-[bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-(octyloxy)phenol

CAS Registry Number

2725-22-6

SMILES

CCCCCCCCOC1=CC(O)=C(C=C1)C1=NC(=NC(=N1)C1=CC=C(C)C=C1C)C1=CC=C(C)C=C1C

InChI Identifier

InChI=1S/C33H39N3O2/c1-6-7-8-9-10-11-18-38-26-14-17-29(30(37)21-26)33-35-31(27-15-12-22(2)19-24(27)4)34-32(36-33)28-16-13-23(3)20-25(28)5/h12-17,19-21,37H,6-11,18H2,1-5H3

InChI Key

ZSSVCEUEVMALRD-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
M-xylene
Xylene
Phenol ether
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
1,3,5-triazine
Triazine
Heteroaromatic compound
Ether
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0037802)
Cell membrane (HMDB: HMDB0037802)

Source

Exogenous

Exogenous (HMDB: HMDB0037802)

Food

Food (HMDB: HMDB0037802)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0037802)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	83.5 - 84 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.00033 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00044 g/L	ALOGPS
logP	7.64	ALOGPS
logP	11.43	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	6.67	ChemAxon
pKa (Strongest Basic)	-0.43	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	68.13 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	189.64 m³·mol⁻¹	ChemAxon
Polarizability	62.95 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	227.841	31661259
DarkChem	[M-H]-	228.019	31661259
DeepCCS	[M+H]+	232.246	30932474
DeepCCS	[M-H]-	229.85	30932474
DeepCCS	[M-2H]-	262.734	30932474
DeepCCS	[M+Na]+	238.159	30932474
AllCCS	[M+H]+	230.4	32859911
AllCCS	[M+H-H2O]+	228.8	32859911
AllCCS	[M+NH4]+	231.9	32859911
AllCCS	[M+Na]+	232.3	32859911
AllCCS	[M-H]-	220.3	32859911
AllCCS	[M+Na-2H]-	221.7	32859911
AllCCS	[M+HCOO]-	223.4	32859911

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.	9.56 minutes	32390414
Predicted by Siyang on May 30, 2022	32.4483 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.11 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	49.1 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3946.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	976.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	399.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	533.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	811.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1645.9 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	1559.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	121.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2990.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	1345.4 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	2935.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	1033.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	789.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	488.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	367.8 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	9.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-[4,6-Bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-(octyloxy)phenol	CCCCCCCCOC1=CC(O)=C(C=C1)C1=NC(=NC(=N1)C1=CC=C(C)C=C1C)C1=CC=C(C)C=C1C	4976.2	Standard polar	33892256
2-[4,6-Bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-(octyloxy)phenol	CCCCCCCCOC1=CC(O)=C(C=C1)C1=NC(=NC(=N1)C1=CC=C(C)C=C1C)C1=CC=C(C)C=C1C	3934.5	Standard non polar	33892256
2-[4,6-Bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-(octyloxy)phenol	CCCCCCCCOC1=CC(O)=C(C=C1)C1=NC(=NC(=N1)C1=CC=C(C)C=C1C)C1=CC=C(C)C=C1C	4453.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-[4,6-Bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-(octyloxy)phenol,1TMS,isomer #1	CCCCCCCCOC1=CC=C(C2=NC(C3=CC=C(C)C=C3C)=NC(C3=CC=C(C)C=C3C)=N2)C(O[Si](C)(C)C)=C1	4437.0	Semi standard non polar	33892256
2-[4,6-Bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-(octyloxy)phenol,1TBDMS,isomer #1	CCCCCCCCOC1=CC=C(C2=NC(C3=CC=C(C)C=C3C)=NC(C3=CC=C(C)C=C3C)=N2)C(O[Si](C)(C)C(C)(C)C)=C1	4602.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[4,6-Bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-(octyloxy)phenol GC-MS (Non-derivatized) - 70eV, Positive	splash10-002n-9002200000-5deb94c0fda18851c720	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[4,6-Bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-(octyloxy)phenol GC-MS (1 TMS) - 70eV, Positive	splash10-0zmi-9000530000-65640ebe5921e13de41f	2017-10-06	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 - 2-[4,6-Bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-(octyloxy)phenol 10V, Positive-QTOF	splash10-03di-1201190000-cc1ac35b874f19dfd3cb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[4,6-Bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-(octyloxy)phenol 20V, Positive-QTOF	splash10-03di-9807450000-207cb1b3abe69d293eb1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[4,6-Bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-(octyloxy)phenol 40V, Positive-QTOF	splash10-0536-9103000000-6765f421461f230ff063	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[4,6-Bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-(octyloxy)phenol 10V, Negative-QTOF	splash10-0a4i-0004190000-3808946c44f723419e68	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[4,6-Bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-(octyloxy)phenol 20V, Negative-QTOF	splash10-0002-0009230000-013681c2d98e704f0755	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[4,6-Bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-(octyloxy)phenol 40V, Negative-QTOF	splash10-0fba-0009000000-79222ce160e22bb6cf3a	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[4,6-Bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-(octyloxy)phenol 10V, Positive-QTOF	splash10-03di-0000090000-b0b750124a44577992da	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[4,6-Bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-(octyloxy)phenol 20V, Positive-QTOF	splash10-03di-5003960000-14c9fd4993e1b8f88f93	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[4,6-Bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-(octyloxy)phenol 40V, Positive-QTOF	splash10-001r-2009200000-b393d2af09586eded00c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[4,6-Bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-(octyloxy)phenol 10V, Negative-QTOF	splash10-0a4j-0006090000-9f5b3e277d0a91b943e9	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[4,6-Bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-(octyloxy)phenol 20V, Negative-QTOF	splash10-0a4i-0004490000-a6794991a23978751ba0	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[4,6-Bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-(octyloxy)phenol 40V, Negative-QTOF	splash10-00pj-0129100000-061fd43b4ad169d1a5da	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB016947

KNApSAcK ID

Not Available

Chemspider ID

10632726

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

135414248

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1089831

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 2-[4,6-Bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-(octyloxy)phenol (HMDB0037802)

MOL for HMDB0037802 (2-[4,6-Bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-(octyloxy)phenol)

3D MOL for HMDB0037802 (2-[4,6-Bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-(octyloxy)phenol)

3D SDF for HMDB0037802 (2-[4,6-Bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-(octyloxy)phenol)

3D-SDF for HMDB0037802 (2-[4,6-Bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-(octyloxy)phenol)

PDB for HMDB0037802 (2-[4,6-Bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-(octyloxy)phenol)

3D PDB for HMDB0037802 (2-[4,6-Bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-(octyloxy)phenol)

SMILES for HMDB0037802 (2-[4,6-Bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-(octyloxy)phenol)

INCHI for HMDB0037802 (2-[4,6-Bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-(octyloxy)phenol)

Structure for HMDB0037802 (2-[4,6-Bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-(octyloxy)phenol)

3D Structure for HMDB0037802 (2-[4,6-Bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-(octyloxy)phenol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra