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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 03:44:58 UTC

Update Date

2021-09-26 22:59:58 UTC

HMDB ID

HMDB0249244

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Bis(2-ethylhexyl) terephthalate

Description

Eastman DOTP Plasticizer, also known as 1,4-deht, belongs to the class of organic compounds known as p-phthalate esters. These are ester derivatives of p-phthalic acids, which are based on a benzene 1,4-dicarboxylic acid skeleton. Based on a literature review a significant number of articles have been published on Eastman DOTP Plasticizer. This compound has been identified in human blood as reported by (PMID: 31557052 ). Bis(2-ethylhexyl) terephthalate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Bis(2-ethylhexyl) terephthalate 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


  Mrv1572004191603472D          

 28 28  0  0  0  0            999 V2000
   15.7184   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  2  0  0  0  0
 19  7  1  0  0  0  0
 19 11  1  0  0  0  0
 19 17  1  0  0  0  0
 20  8  1  0  0  0  0
 20 12  1  0  0  0  0
 20 18  1  0  0  0  0
 21 13  2  0  0  0  0
 21 14  1  0  0  0  0
 22 15  2  0  0  0  0
 22 16  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  2  0  0  0  0
 26 24  2  0  0  0  0
 27 17  1  0  0  0  0
 27 23  1  0  0  0  0
 28 18  1  0  0  0  0
 28 24  1  0  0  0  0
M  END

HMDB0249244
     RDKit          3D
Bis(2-ethylhexyl) terephthalate
 66 66  0  0  0  0  0  0  0  0999 V2000
    8.6296    1.0415   -1.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2242   -0.3589   -1.5517 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1087   -0.9207   -0.7644 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7458   -0.3328   -0.9668 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5033    1.0467   -0.6011 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6883    1.3986    0.8531 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7909    0.6431    1.7822 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2188    1.6035   -1.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0243    1.0368   -0.8364 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3755   -0.0897   -1.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9017   -0.8980   -1.9466 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0581   -0.4719   -0.6229 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3902    0.3464    0.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8545    0.0057    0.7719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4684   -1.1717    0.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7752   -1.4916    0.9664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3048   -2.5739    0.6118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4331   -0.6636    1.8510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6789   -0.9184    2.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7638   -1.0421    1.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0712   -1.3131    1.9691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2571   -1.5393    1.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6744    0.2840    0.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6233    0.4254   -0.5360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3110    1.8100   -1.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8591    1.7421   -1.5817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8117   -1.9950   -0.4735 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4331   -1.6439   -0.9774 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4419    1.3947   -0.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3071    1.7564   -2.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7845    1.1334   -1.4564 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9641   -0.5250   -2.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1598   -0.9927   -1.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0680   -2.0393   -0.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4012   -0.7824    0.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9809   -1.0536   -0.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5530   -0.4322   -2.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2962    1.6785   -1.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7172    1.2250    1.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4869    2.4826    0.9514 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8709    0.2668    1.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5056    1.3192    2.6162 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3420   -0.2073    2.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2705    1.5815   -2.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2183    2.7347   -0.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8616    1.2783    0.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3468    0.6828    1.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6598   -1.9098    2.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9897   -0.1671    3.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5180   -1.8834    0.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9135   -2.2504    2.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2465   -0.5301    2.7569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9930   -1.7690    0.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0368   -0.7627    1.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7813   -2.5215    1.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8334    1.1079    1.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6236    0.4857    0.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6891    0.4637   -0.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5306   -0.3314   -1.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4507    2.5838   -0.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9691    1.9764   -2.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5713    0.6910   -1.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2398    2.2042   -0.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7425    2.3610   -2.5150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2752   -2.9280   -0.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9751   -2.2809   -1.6788 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
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 15 27  1  0
 27 28  2  0
 28 12  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  0
  8 45  1  0
 13 46  1  0
 14 47  1  0
 19 48  1  0
 19 49  1  0
 20 50  1  0
 21 51  1  0
 21 52  1  0
 22 53  1  0
 22 54  1  0
 22 55  1  0
 23 56  1  0
 23 57  1  0
 24 58  1  0
 24 59  1  0
 25 60  1  0
 25 61  1  0
 26 62  1  0
 26 63  1  0
 26 64  1  0
 27 65  1  0
 28 66  1  0
M  END


  Mrv1572004191603472D          

 28 28  0  0  0  0            999 V2000
   15.7184   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  2  0  0  0  0
 19  7  1  0  0  0  0
 19 11  1  0  0  0  0
 19 17  1  0  0  0  0
 20  8  1  0  0  0  0
 20 12  1  0  0  0  0
 20 18  1  0  0  0  0
 21 13  2  0  0  0  0
 21 14  1  0  0  0  0
 22 15  2  0  0  0  0
 22 16  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  2  0  0  0  0
 26 24  2  0  0  0  0
 27 17  1  0  0  0  0
 27 23  1  0  0  0  0
 28 18  1  0  0  0  0
 28 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249244

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC(CC)COC(=O)C1=CC=C(C=C1)C(=O)OCC(CC)CCCC

> <INCHI_IDENTIFIER>
InChI=1S/C24H38O4/c1-5-9-11-19(7-3)17-27-23(25)21-13-15-22(16-14-21)24(26)28-18-20(8-4)12-10-6-2/h13-16,19-20H,5-12,17-18H2,1-4H3

> <INCHI_KEY>
RWPICVVBGZBXNA-UHFFFAOYSA-N

> <FORMULA>
C24H38O4

> <MOLECULAR_WEIGHT>
390.564

> <EXACT_MASS>
390.277009704

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
48.20329150802494

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,4-bis(2-ethylhexyl) benzene-1,4-dicarboxylate

> <ALOGPS_LOGP>
7.48

> <JCHEM_LOGP>
8.025355415999998

> <ALOGPS_LOGS>
-6.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.604733016737308

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
114.40499999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.33e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dioctyl terephthalate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249244
     RDKit          3D
Bis(2-ethylhexyl) terephthalate
 66 66  0  0  0  0  0  0  0  0999 V2000
    8.6296    1.0415   -1.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2242   -0.3589   -1.5517 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1087   -0.9207   -0.7644 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7458   -0.3328   -0.9668 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5033    1.0467   -0.6011 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6883    1.3986    0.8531 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7909    0.6431    1.7822 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2188    1.6035   -1.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0243    1.0368   -0.8364 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3755   -0.0897   -1.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9017   -0.8980   -1.9466 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0581   -0.4719   -0.6229 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3902    0.3464    0.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8545    0.0057    0.7719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4684   -1.1717    0.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7752   -1.4916    0.9664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3048   -2.5739    0.6118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4331   -0.6636    1.8510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6789   -0.9184    2.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7638   -1.0421    1.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0712   -1.3131    1.9691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2571   -1.5393    1.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6744    0.2840    0.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6233    0.4254   -0.5360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3110    1.8100   -1.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8591    1.7421   -1.5817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8117   -1.9950   -0.4735 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4331   -1.6439   -0.9774 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4419    1.3947   -0.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3071    1.7564   -2.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7845    1.1334   -1.4564 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9641   -0.5250   -2.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1598   -0.9927   -1.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0680   -2.0393   -0.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4012   -0.7824    0.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9809   -1.0536   -0.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5530   -0.4322   -2.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2962    1.6785   -1.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7172    1.2250    1.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4869    2.4826    0.9514 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8709    0.2668    1.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5056    1.3192    2.6162 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3420   -0.2073    2.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2705    1.5815   -2.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2183    2.7347   -0.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8616    1.2783    0.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3468    0.6828    1.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6598   -1.9098    2.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9897   -0.1671    3.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5180   -1.8834    0.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9135   -2.2504    2.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2465   -0.5301    2.7569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9930   -1.7690    0.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0368   -0.7627    1.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7813   -2.5215    1.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8334    1.1079    1.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6236    0.4857    0.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6891    0.4637   -0.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5306   -0.3314   -1.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4507    2.5838   -0.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9691    1.9764   -2.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5713    0.6910   -1.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2398    2.2042   -0.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7425    2.3610   -2.5150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2752   -2.9280   -0.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9751   -2.2809   -1.6788 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
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 15 27  1  0
 27 28  2  0
 28 12  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  0
  8 45  1  0
 13 46  1  0
 14 47  1  0
 19 48  1  0
 19 49  1  0
 20 50  1  0
 21 51  1  0
 21 52  1  0
 22 53  1  0
 22 54  1  0
 22 55  1  0
 23 56  1  0
 23 57  1  0
 24 58  1  0
 24 59  1  0
 25 60  1  0
 25 61  1  0
 26 62  1  0
 26 63  1  0
 26 64  1  0
 27 65  1  0
 28 66  1  0
M  END

HEADER    PROTEIN                                 19-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-16         0                                  
HETATM    1  C   UNK     0      29.341 -12.320   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.669  -1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      24.006  -7.700   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.338  -3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      29.341 -10.780   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      25.340  -8.470   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.004  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      28.007 -10.010   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.337  -1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      28.007  -8.470   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.670  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      24.006  -1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      22.673  -3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      22.673  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      21.339  -3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      26.674  -6.160   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      17.338  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      26.674  -7.700   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      16.004  -1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      24.006  -3.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      21.339  -1.540   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      25.340  -3.850   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      20.005  -0.770   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      26.674  -3.080   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      20.005   0.770   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      25.340  -5.390   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      18.672  -1.540   0.000  0.00  0.00           O+0
CONECT    1    5                                                            
CONECT    2    6                                                            
CONECT    3    7                                                            
CONECT    4    8                                                            
CONECT    5    1    9                                                       
CONECT    6    2   10                                                       
CONECT    7    3   19                                                       
CONECT    8    4   20                                                       
CONECT    9    5   11                                                       
CONECT   10    6   12                                                       
CONECT   11    9   19                                                       
CONECT   12   10   20                                                       
CONECT   13   15   21                                                       
CONECT   14   16   21                                                       
CONECT   15   13   22                                                       
CONECT   16   14   22                                                       
CONECT   17   19   27                                                       
CONECT   18   20   28                                                       
CONECT   19    7   11   17                                                  
CONECT   20    8   12   18                                                  
CONECT   21   13   14   23                                                  
CONECT   22   15   16   24                                                  
CONECT   23   21   25   27                                                  
CONECT   24   22   26   28                                                  
CONECT   25   23                                                            
CONECT   26   24                                                            
CONECT   27   17   23                                                       
CONECT   28   18   24                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   56    0
END

COMPND    HMDB0249244
HETATM    1  C1  UNL     1       8.630   1.042  -1.358  1.00  0.00           C  
HETATM    2  C2  UNL     1       8.224  -0.359  -1.552  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.109  -0.921  -0.764  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.746  -0.333  -0.967  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.503   1.047  -0.601  1.00  0.00           C  
HETATM    6  C6  UNL     1       5.688   1.399   0.853  1.00  0.00           C  
HETATM    7  C7  UNL     1       4.791   0.643   1.782  1.00  0.00           C  
HETATM    8  C8  UNL     1       4.219   1.603  -1.152  1.00  0.00           C  
HETATM    9  O1  UNL     1       3.024   1.037  -0.836  1.00  0.00           O  
HETATM   10  C9  UNL     1       2.375  -0.090  -1.150  1.00  0.00           C  
HETATM   11  O2  UNL     1       2.902  -0.898  -1.947  1.00  0.00           O  
HETATM   12  C10 UNL     1       1.058  -0.472  -0.623  1.00  0.00           C  
HETATM   13  C11 UNL     1       0.390   0.346   0.262  1.00  0.00           C  
HETATM   14  C12 UNL     1      -0.855   0.006   0.772  1.00  0.00           C  
HETATM   15  C13 UNL     1      -1.468  -1.172   0.408  1.00  0.00           C  
HETATM   16  C14 UNL     1      -2.775  -1.492   0.966  1.00  0.00           C  
HETATM   17  O3  UNL     1      -3.305  -2.574   0.612  1.00  0.00           O  
HETATM   18  O4  UNL     1      -3.433  -0.664   1.851  1.00  0.00           O  
HETATM   19  C15 UNL     1      -4.679  -0.918   2.413  1.00  0.00           C  
HETATM   20  C16 UNL     1      -5.764  -1.042   1.294  1.00  0.00           C  
HETATM   21  C17 UNL     1      -7.071  -1.313   1.969  1.00  0.00           C  
HETATM   22  C18 UNL     1      -8.257  -1.539   1.119  1.00  0.00           C  
HETATM   23  C19 UNL     1      -5.674   0.284   0.606  1.00  0.00           C  
HETATM   24  C20 UNL     1      -6.623   0.425  -0.536  1.00  0.00           C  
HETATM   25  C21 UNL     1      -6.311   1.810  -1.151  1.00  0.00           C  
HETATM   26  C22 UNL     1      -4.859   1.742  -1.582  1.00  0.00           C  
HETATM   27  C23 UNL     1      -0.812  -1.995  -0.473  1.00  0.00           C  
HETATM   28  C24 UNL     1       0.433  -1.644  -0.977  1.00  0.00           C  
HETATM   29  H1  UNL     1       8.442   1.395  -0.343  1.00  0.00           H  
HETATM   30  H2  UNL     1       8.307   1.756  -2.169  1.00  0.00           H  
HETATM   31  H3  UNL     1       9.785   1.133  -1.456  1.00  0.00           H  
HETATM   32  H4  UNL     1       7.964  -0.525  -2.667  1.00  0.00           H  
HETATM   33  H5  UNL     1       9.160  -0.993  -1.454  1.00  0.00           H  
HETATM   34  H6  UNL     1       7.068  -2.039  -0.959  1.00  0.00           H  
HETATM   35  H7  UNL     1       7.401  -0.782   0.328  1.00  0.00           H  
HETATM   36  H8  UNL     1       4.981  -1.054  -0.520  1.00  0.00           H  
HETATM   37  H9  UNL     1       5.553  -0.432  -2.078  1.00  0.00           H  
HETATM   38  H10 UNL     1       6.296   1.679  -1.132  1.00  0.00           H  
HETATM   39  H11 UNL     1       6.717   1.225   1.208  1.00  0.00           H  
HETATM   40  H12 UNL     1       5.487   2.483   0.951  1.00  0.00           H  
HETATM   41  H13 UNL     1       3.871   0.267   1.337  1.00  0.00           H  
HETATM   42  H14 UNL     1       4.506   1.319   2.616  1.00  0.00           H  
HETATM   43  H15 UNL     1       5.342  -0.207   2.280  1.00  0.00           H  
HETATM   44  H16 UNL     1       4.271   1.582  -2.307  1.00  0.00           H  
HETATM   45  H17 UNL     1       4.218   2.735  -0.990  1.00  0.00           H  
HETATM   46  H18 UNL     1       0.862   1.278   0.558  1.00  0.00           H  
HETATM   47  H19 UNL     1      -1.347   0.683   1.469  1.00  0.00           H  
HETATM   48  H20 UNL     1      -4.660  -1.910   2.896  1.00  0.00           H  
HETATM   49  H21 UNL     1      -4.990  -0.167   3.158  1.00  0.00           H  
HETATM   50  H22 UNL     1      -5.518  -1.883   0.647  1.00  0.00           H  
HETATM   51  H23 UNL     1      -6.913  -2.250   2.594  1.00  0.00           H  
HETATM   52  H24 UNL     1      -7.247  -0.530   2.757  1.00  0.00           H  
HETATM   53  H25 UNL     1      -7.993  -1.769   0.069  1.00  0.00           H  
HETATM   54  H26 UNL     1      -9.037  -0.763   1.132  1.00  0.00           H  
HETATM   55  H27 UNL     1      -8.781  -2.521   1.442  1.00  0.00           H  
HETATM   56  H28 UNL     1      -5.833   1.108   1.367  1.00  0.00           H  
HETATM   57  H29 UNL     1      -4.624   0.486   0.248  1.00  0.00           H  
HETATM   58  H30 UNL     1      -7.689   0.464  -0.204  1.00  0.00           H  
HETATM   59  H31 UNL     1      -6.531  -0.331  -1.323  1.00  0.00           H  
HETATM   60  H32 UNL     1      -6.451   2.584  -0.382  1.00  0.00           H  
HETATM   61  H33 UNL     1      -6.969   1.976  -2.021  1.00  0.00           H  
HETATM   62  H34 UNL     1      -4.571   0.691  -1.795  1.00  0.00           H  
HETATM   63  H35 UNL     1      -4.240   2.204  -0.782  1.00  0.00           H  
HETATM   64  H36 UNL     1      -4.743   2.361  -2.515  1.00  0.00           H  
HETATM   65  H37 UNL     1      -1.275  -2.928  -0.775  1.00  0.00           H  
HETATM   66  H38 UNL     1       0.975  -2.281  -1.679  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3   32   33
CONECT    3    4   34   35
CONECT    4    5   36   37
CONECT    5    6    8   38
CONECT    6    7   39   40
CONECT    7   41   42   43
CONECT    8    9   44   45
CONECT    9   10
CONECT   10   11   11   12
CONECT   12   13   13   28
CONECT   13   14   46
CONECT   14   15   15   47
CONECT   15   16   27
CONECT   16   17   17   18
CONECT   18   19
CONECT   19   20   48   49
CONECT   20   21   23   50
CONECT   21   22   51   52
CONECT   22   53   54   55
CONECT   23   24   56   57
CONECT   24   25   58   59
CONECT   25   26   60   61
CONECT   26   62   63   64
CONECT   27   28   28   65
CONECT   28   66
END

HMDB0249244
     RDKit          3D
Bis(2-ethylhexyl) terephthalate
 66 66  0  0  0  0  0  0  0  0999 V2000
    8.6296    1.0415   -1.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2242   -0.3589   -1.5517 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1087   -0.9207   -0.7644 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7458   -0.3328   -0.9668 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5033    1.0467   -0.6011 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6883    1.3986    0.8531 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7909    0.6431    1.7822 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3420   -0.2073    2.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,4-DEHT	MeSH
Di-(2-ethylhexyl) terephthalate	MeSH
1,4-Bis(2-ethylhexyl) benzene-1,4-dicarboxylic acid	Generator

Chemical Formula

C₂₄H₃₈O₄

Average Molecular Weight

390.564

Monoisotopic Molecular Weight

390.277009704

IUPAC Name

1,4-bis(2-ethylhexyl) benzene-1,4-dicarboxylate

Traditional Name

dioctyl terephthalate

CAS Registry Number

Not Available

SMILES

CCCCC(CC)COC(=O)C1=CC=C(C=C1)C(=O)OCC(CC)CCCC

InChI Identifier

InChI=1S/C24H38O4/c1-5-9-11-19(7-3)17-27-23(25)21-13-15-22(16-14-21)24(26)28-18-20(8-4)12-10-6-2/h13-16,19-20H,5-12,17-18H2,1-4H3

InChI Key

RWPICVVBGZBXNA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as p-phthalate esters. These are ester derivatives of p-phthalic acids, which are based on a benzene 1,4-dicarboxylic acid skeleton.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

p-Phthalate esters

Alternative Parents

Substituents

Para-phthalic acid ester
Para_phthalic_acid
Benzoate ester
Benzoyl
Dicarboxylic acid or derivatives
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
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	7.48	ALOGPS
logP	8.03	ChemAxon
logS	-6.5	ALOGPS
pKa (Strongest Basic)	-6.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	52.6 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	114.4 m³·mol⁻¹	ChemAxon
Polarizability	48.2 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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
DeepCCS	[M+H]+	198.491	30932474
DeepCCS	[M-H]-	196.133	30932474
DeepCCS	[M-2H]-	230.364	30932474
DeepCCS	[M+Na]+	205.656	30932474
AllCCS	[M+H]+	203.5	32859911
AllCCS	[M+H-H2O]+	201.4	32859911
AllCCS	[M+NH4]+	205.4	32859911
AllCCS	[M+Na]+	205.9	32859911
AllCCS	[M-H]-	191.1	32859911
AllCCS	[M+Na-2H]-	192.8	32859911
AllCCS	[M+HCOO]-	194.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Bis(2-ethylhexyl) terephthalate	CCCCC(CC)COC(=O)C1=CC=C(C=C1)C(=O)OCC(CC)CCCC	3620.6	Standard polar	33892256
Bis(2-ethylhexyl) terephthalate	CCCCC(CC)COC(=O)C1=CC=C(C=C1)C(=O)OCC(CC)CCCC	2726.3	Standard non polar	33892256
Bis(2-ethylhexyl) terephthalate	CCCCC(CC)COC(=O)C1=CC=C(C=C1)C(=O)OCC(CC)CCCC	2737.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Bis(2-ethylhexyl) terephthalate GC-MS (Non-derivatized) - 70eV, Positive	splash10-08gj-9762000000-cfc30babee4d696dd501	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bis(2-ethylhexyl) terephthalate 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 - Bis(2-ethylhexyl) terephthalate 10V, Positive-QTOF	splash10-03dl-1938000000-bed181109e4a3e91f837	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bis(2-ethylhexyl) terephthalate 20V, Positive-QTOF	splash10-03di-6921000000-f92339b10ad3b8c33619	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bis(2-ethylhexyl) terephthalate 40V, Positive-QTOF	splash10-06r6-9400000000-055132d8076427f761f5	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bis(2-ethylhexyl) terephthalate 10V, Negative-QTOF	splash10-000i-0139000000-c64a53d1fda697a359e8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bis(2-ethylhexyl) terephthalate 20V, Negative-QTOF	splash10-01u9-1694000000-7b7a516963a872e4f495	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bis(2-ethylhexyl) terephthalate 40V, Negative-QTOF	splash10-006t-9810000000-debed66b428b7af92773	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bis(2-ethylhexyl) terephthalate 10V, Positive-QTOF	splash10-0006-0009000000-b3961efd2b07c3fa1844	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bis(2-ethylhexyl) terephthalate 20V, Positive-QTOF	splash10-01ox-2559000000-3dd055f187b2febc0938	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bis(2-ethylhexyl) terephthalate 40V, Positive-QTOF	splash10-0900-9600000000-13f258979077f7cc2af3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bis(2-ethylhexyl) terephthalate 10V, Negative-QTOF	splash10-000i-0009000000-0312986dad14766b7b5a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bis(2-ethylhexyl) terephthalate 20V, Negative-QTOF	splash10-03ds-2279000000-d7602e66bfaabda8a9e7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bis(2-ethylhexyl) terephthalate 40V, Negative-QTOF	splash10-0g4i-1940000000-3be6b322f8a8bd811a39	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

21471

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

22932

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 Bis(2-ethylhexyl) terephthalate (HMDB0249244)

MOL for HMDB0249244 (Bis(2-ethylhexyl) terephthalate)

3D MOL for HMDB0249244 (Bis(2-ethylhexyl) terephthalate)

3D SDF for HMDB0249244 (Bis(2-ethylhexyl) terephthalate)

3D-SDF for HMDB0249244 (Bis(2-ethylhexyl) terephthalate)

PDB for HMDB0249244 (Bis(2-ethylhexyl) terephthalate)

3D PDB for HMDB0249244 (Bis(2-ethylhexyl) terephthalate)

SMILES for HMDB0249244 (Bis(2-ethylhexyl) terephthalate)

INCHI for HMDB0249244 (Bis(2-ethylhexyl) terephthalate)

Structure for HMDB0249244 (Bis(2-ethylhexyl) terephthalate)

3D Structure for HMDB0249244 (Bis(2-ethylhexyl) terephthalate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra