NP-MRD: Showing NP-Card for DEHP (NP0022766)

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Record Information

Version

2.0

Created at

2021-01-06 07:56:24 UTC

Updated at

2021-08-20 00:00:04 UTC

NP-MRD ID

NP0022766

Secondary Accession Numbers

None

Natural Product Identification

Common Name

DEHP

Provided By

NPAtlas

Description

Bis(2-ethylhexyl) phthalate, also known as di-iso-octyl phthalate or DEHP, belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. Bis(2-ethylhexyl) phthalate is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Bis(2-ethylhexyl) phthalate is formally rated as a possible carcinogen (by IARC 2B) and is also a potentially toxic compound. DEHP is found in Aloe vera, Aucuba japonica, Bulbophyllum odoratissimum, Chromolaena odorata, Cryptotaenia canadensis, Garcinia yunnanensis, Penicillium, Penicillium olsonii, Pterocarpus angolensis, Pueraria montana, Scutellaria baicalensis, Streptomyces bangladeshensis and Streptomyces coeruleorubidus. DEHP was first documented in 1994 (PMID: 8150716). Based on a literature review a small amount of articles have been published on Bis(2-ethylhexyl) phthalate (PMID: 12963402) (PMID: 16874505) (PMID: 17286146) (PMID: 19211671).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242105373D          

 66 66  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306242105373D          

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  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
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 28 65  1  0  0  0  0
 28 66  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0022766

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C([H])C([H])=C(C(=O)OC([H])([H])[C@]([H])(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C(=C1[H])C(=O)OC([H])([H])[C@]([H])(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3/t19-,20-/m1/s1

> <INCHI_KEY>
BJQHLKABXJIVAM-UHFFFAOYSA-N

> <FORMULA>
C24H38O4

> <MOLECULAR_WEIGHT>
390.5561

> <EXACT_MASS>
390.277009704

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
46.11404685704501

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2-bis[(2R)-2-ethylhexyl] benzene-1,2-dicarboxylate

> <ALOGPS_LOGP>
7.07

> <JCHEM_LOGP>
8.025355415999998

> <ALOGPS_LOGS>
-6.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.656156825612498

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
114.405

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.08e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2-bis[(2R)-2-ethylhexyl] phthalate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 66 66  0  0  0  0  0  0  0  0999 V2000
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M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -5.205  -2.313   1.499  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.753  -2.485   1.085  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.295  -1.130   0.526  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.136  -0.762  -0.639  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.831   0.520  -1.321  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.848   0.641  -2.472  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.650  -0.532  -3.372  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.977   1.756  -0.512  0.00  0.00           C+0
HETATM    9  O   UNK     0      -3.167   1.850   0.629  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.749   1.842   0.576  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.330   1.747  -0.575  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.063   1.944   1.830  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.826   2.044   3.005  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.294   2.148   4.262  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.078   2.152   4.350  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.867   2.059   3.252  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.283   1.952   1.962  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.172   1.852   0.818  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.867   1.749  -0.373  0.00  0.00           O+0
HETATM   20  O   UNK     0       2.570   1.871   1.031  0.00  0.00           O+0
HETATM   21  C   UNK     0       3.547   1.775   0.047  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.424   0.355  -0.585  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.645  -0.601   0.542  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.984  -0.484   1.214  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.324   0.266  -1.754  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.384  -0.952  -2.570  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.832  -2.234  -1.985  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.244  -2.189  -1.415  0.00  0.00           C+0
HETATM   29  H   UNK     0      -5.812  -2.479   0.591  0.00  0.00           H+0
HETATM   30  H   UNK     0      -5.409  -3.131   2.241  0.00  0.00           H+0
HETATM   31  H   UNK     0      -5.325  -1.323   1.945  0.00  0.00           H+0
HETATM   32  H   UNK     0      -3.654  -3.231   0.268  0.00  0.00           H+0
HETATM   33  H   UNK     0      -3.143  -2.789   1.948  0.00  0.00           H+0
HETATM   34  H   UNK     0      -3.457  -0.351   1.329  0.00  0.00           H+0
HETATM   35  H   UNK     0      -2.229  -1.184   0.341  0.00  0.00           H+0
HETATM   36  H   UNK     0      -4.026  -1.573  -1.410  0.00  0.00           H+0
HETATM   37  H   UNK     0      -5.228  -0.772  -0.393  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.845   0.529  -1.839  0.00  0.00           H+0
HETATM   39  H   UNK     0      -5.868   0.559  -2.030  0.00  0.00           H+0
HETATM   40  H   UNK     0      -4.750   1.624  -2.968  0.00  0.00           H+0
HETATM   41  H   UNK     0      -5.277  -1.391  -3.021  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.596  -0.878  -3.300  0.00  0.00           H+0
HETATM   43  H   UNK     0      -4.882  -0.304  -4.433  0.00  0.00           H+0
HETATM   44  H   UNK     0      -5.024   1.807  -0.152  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.848   2.669  -1.148  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.904   2.041   2.936  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.917   2.224   5.152  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.540   2.232   5.322  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.949   2.061   3.309  0.00  0.00           H+0
HETATM   50  H   UNK     0       3.429   2.512  -0.774  0.00  0.00           H+0
HETATM   51  H   UNK     0       4.545   1.922   0.471  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.396   0.260  -0.918  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.393  -1.624   0.336  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.883  -0.279   1.333  0.00  0.00           H+0
HETATM   55  H   UNK     0       5.760  -0.055   0.540  0.00  0.00           H+0
HETATM   56  H   UNK     0       5.279  -1.497   1.555  0.00  0.00           H+0
HETATM   57  H   UNK     0       4.923   0.129   2.137  0.00  0.00           H+0
HETATM   58  H   UNK     0       5.401   0.457  -1.400  0.00  0.00           H+0
HETATM   59  H   UNK     0       4.165   1.138  -2.458  0.00  0.00           H+0
HETATM   60  H   UNK     0       5.101  -0.738  -3.430  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.383  -1.174  -3.080  0.00  0.00           H+0
HETATM   62  H   UNK     0       4.131  -2.809  -1.390  0.00  0.00           H+0
HETATM   63  H   UNK     0       4.972  -2.924  -2.912  0.00  0.00           H+0
HETATM   64  H   UNK     0       6.231  -2.556  -0.368  0.00  0.00           H+0
HETATM   65  H   UNK     0       6.967  -2.791  -2.001  0.00  0.00           H+0
HETATM   66  H   UNK     0       6.648  -1.153  -1.384  0.00  0.00           H+0
CONECT    1    2   29   30   31                                             
CONECT    2    1    3   32   33                                             
CONECT    3    2    4   34   35                                             
CONECT    4    3    5   36   37                                             
CONECT    5    4    6    8   38                                             
CONECT    6    5    7   39   40                                             
CONECT    7    6   41   42   43                                             
CONECT    8    5    9   44   45                                             
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   17                                                  
CONECT   13   12   14   46                                                  
CONECT   14   13   15   47                                                  
CONECT   15   14   16   48                                                  
CONECT   16   15   17   49                                                  
CONECT   17   16   18   12                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   50   51                                             
CONECT   22   21   23   25   52                                             
CONECT   23   22   24   53   54                                             
CONECT   24   23   55   56   57                                             
CONECT   25   22   26   58   59                                             
CONECT   26   25   27   60   61                                             
CONECT   27   26   28   62   63                                             
CONECT   28   27   64   65   66                                             
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    2                                                            
CONECT   33    2                                                            
CONECT   34    3                                                            
CONECT   35    3                                                            
CONECT   36    4                                                            
CONECT   37    4                                                            
CONECT   38    5                                                            
CONECT   39    6                                                            
CONECT   40    6                                                            
CONECT   41    7                                                            
CONECT   42    7                                                            
CONECT   43    7                                                            
CONECT   44    8                                                            
CONECT   45    8                                                            
CONECT   46   13                                                            
CONECT   47   14                                                            
CONECT   48   15                                                            
CONECT   49   16                                                            
CONECT   50   21                                                            
CONECT   51   21                                                            
CONECT   52   22                                                            
CONECT   53   23                                                            
CONECT   54   23                                                            
CONECT   55   24                                                            
CONECT   56   24                                                            
CONECT   57   24                                                            
CONECT   58   25                                                            
CONECT   59   25                                                            
CONECT   60   26                                                            
CONECT   61   26                                                            
CONECT   62   27                                                            
CONECT   63   27                                                            
CONECT   64   28                                                            
CONECT   65   28                                                            
CONECT   66   28                                                            
MASTER        0    0    0    0    0    0    0    0   66    0  132    0
END

RDKit          3D

66 66  0  0  0  0  0  0  0  0999 V2000
   -5.2053   -2.3134    1.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7529   -2.4850    1.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3304    1.7470   -0.5747 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8258    2.0439    3.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2943    2.1478    4.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0784    2.1521    4.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8672    2.0585    3.2520 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2825    1.9519    1.9624 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1715    1.8524    0.8179 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8670    1.7489   -0.3733 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5475    1.7745    0.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4239    0.3553   -0.5850 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6454   -0.6007    0.5422 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9839   -0.4835    1.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3245    0.2664   -1.7540 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3840   -0.9524   -2.5696 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8324   -2.2336   -1.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2442   -2.1886   -1.4152 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2287   -1.1837    0.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0259   -1.5725   -1.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2283   -0.7721   -0.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8453    0.5285   -1.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8682    0.5588   -2.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7501    1.6235   -2.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2770   -1.3914   -3.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5956   -0.8775   -3.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8815   -0.3040   -4.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8475    2.6692   -1.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9042    2.0406    2.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9168    2.2236    5.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5403    2.2324    5.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9491    2.0608    3.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4288    2.5120   -0.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5447    1.9221    0.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3960    0.2601   -0.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3925   -1.6242    0.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8830   -0.2788    1.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4010    0.4573   -1.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1647    1.1378   -2.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1006   -0.7378   -3.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3831   -1.1741   -3.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2312   -2.5558   -0.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9672   -2.7911   -2.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6482   -1.1525   -1.3838 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
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
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 26 27  1  0
 27 28  1  0
 17 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  6
  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
 15 48  1  0
 16 49  1  0
 21 50  1  0
 21 51  1  0
 22 52  1  6
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 23 54  1  0
 24 55  1  0
 24 56  1  0
 24 57  1  0
 25 58  1  0
 25 59  1  0
 26 60  1  0
 26 61  1  0
 27 62  1  0
 27 63  1  0
 28 64  1  0
 28 65  1  0
 28 66  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
1,2-Benzenedicarboxylic acid bis(2-ethylhexyl) ester	ChEBI
2-Ethylhexyl phthalate	ChEBI
Bis(2-ethylhexyl) O-phthalate	ChEBI
Bis(2-ethylhexyl)phthalate	ChEBI
Bis(ethylhexyl) phthalate	ChEBI
DEHP	ChEBI
Di(2-ethylhexyl) O-phthalate	ChEBI
Di(2-ethylhexyl)orthophthalate	ChEBI
Di(2-ethylhexyl)phthalate	ChEBI
Di(ethylhexyl) phthalate	ChEBI
Di-iso-octyl phthalate	ChEBI
Di-sec-octyl phthalate	ChEBI
Diethylhexyl phthalate	ChEBI
Dioctyl phthalate	ChEBI
Octyl phthalate	ChEBI
Phthalic acid bis(2-ethylhexyl) ester	ChEBI
Phthalic acid di(2-ethylhexyl) ester	ChEBI
1,2-Benzenedicarboxylate bis(2-ethylhexyl) ester	Generator
2-Ethylhexyl phthalic acid	Generator
Bis(2-ethylhexyl) O-phthalic acid	Generator
Bis(2-ethylhexyl)phthalic acid	Generator
Bis(ethylhexyl) phthalic acid	Generator
Di(2-ethylhexyl) O-phthalic acid	Generator
Di(2-ethylhexyl)orthophthalic acid	Generator
Di(2-ethylhexyl)phthalic acid	Generator
Di(ethylhexyl) phthalic acid	Generator
Di-iso-octyl phthalic acid	Generator
Di-sec-octyl phthalic acid	Generator
Diethylhexyl phthalic acid	Generator
Dioctyl phthalic acid	Generator
Octyl phthalic acid	Generator
Phthalate bis(2-ethylhexyl) ester	Generator
Phthalate di(2-ethylhexyl) ester	Generator
Bis(2-ethylhexyl) phthalic acid	Generator
Di-2-ethylhexylphthalate	HMDB
Phthalate, diethylhexyl	HMDB
Di 2 ethylhexylphthalate	HMDB
Phthalate, dioctyl	HMDB

Chemical Formula

C₂₄H₃₈O₄

Average Mass

390.5561 Da

Monoisotopic Mass

390.27701 Da

IUPAC Name

1,2-bis[(2R)-2-ethylhexyl] benzene-1,2-dicarboxylate

Traditional Name

1,2-bis[(2R)-2-ethylhexyl] phthalate

CAS Registry Number

Not Available

SMILES

CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OCC(CC)CCCC

InChI Identifier

InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3

InChI Key

BJQHLKABXJIVAM-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Alchornea cordifolia	KNApSAcK Database	22123792
Aloe vera	LOTUS Database	35616633
Aucuba japonica	LOTUS Database	35616633
Bulbophyllum odoratissimum	LOTUS Database	35616633
Chromolaena odorata	LOTUS Database	35616633
Cryptotaenia canadensis	LOTUS Database	35616633
Garcinia yunnanensis	LOTUS Database	35616633
Penicillium	NPAtlas	8150716
Penicillium olsonii	LOTUS Database	35616633
Pterocarpus angolensis	LOTUS Database	35616633
Pueraria montana	LOTUS Database	35616633
Scutellaria baicalensis	LOTUS Database	35616633
Streptomyces bangladeshensis	LOTUS Database	35616633
Streptomyces coeruleorubidus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Benzoic acid esters

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	-55.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Boiling Point	384.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	0.27 mg/L @ 25 °C (exp)	The Good Scents Company Information System
LogP	7.600	The Good Scents Company Information System

Predicted Properties

Property	Value	Source
logP	7.07	ALOGPS
logP	8.03	ChemAxon
logS	-6.6	ALOGPS
pKa (Strongest Basic)	-6.7	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	46.11 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

External Links

NPAtlas ID

NPA013053

HMDB ID

HMDB0249243

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00035576

Chemspider ID

21106505

KEGG Compound ID

C03690

BioCyc ID

BIS2-ETHYLHEXYLPHTHALATE

BiGG ID

Not Available

Wikipedia Link

Bis(2-ethylhexyl)_phthalate

METLIN ID

Not Available

PubChem Compound

8343

PDB ID

Not Available

ChEBI ID

17747

Good Scents ID

rw1240171

References

General References

Amade P, Mallea M, Bouaicha N: Isolation, structural identification and biological activity of two metabolites produced by Penicillium olsonii Bainier and Sartory. J Antibiot (Tokyo). 1994 Feb;47(2):201-7. doi: 10.7164/antibiotics.47.201. [PubMed:8150716 ]
Koch HM, Rossbach B, Drexler H, Angerer J: Internal exposure of the general population to DEHP and other phthalates--determination of secondary and primary phthalate monoester metabolites in urine. Environ Res. 2003 Oct;93(2):177-85. doi: 10.1016/s0013-9351(03)00083-5. [PubMed:12963402 ]
Kim HS, Ishizaka M, Kazusaka A, Fujita S: Di-(2-ethylhexyl) phthalate suppresses tamoxifen-induced apoptosis in GH3 pituitary cells. Arch Toxicol. 2007 Jan;81(1):27-33. doi: 10.1007/s00204-006-0132-y. Epub 2006 Jul 28. [PubMed:16874505 ]
Hokanson R, Hanneman W, Hennessey M, Donnelly KC, McDonald T, Chowdhary R, Busbee DL: DEHP, bis(2)-ethylhexyl phthalate, alters gene expression in human cells: possible correlation with initiation of fetal developmental abnormalities. Hum Exp Toxicol. 2006 Dec;25(12):687-95. doi: 10.1177/0960327106071977. [PubMed:17286146 ]
DeKeyser JG, Stagliano MC, Auerbach SS, Prabhu KS, Jones AD, Omiecinski CJ: Di(2-ethylhexyl) phthalate is a highly potent agonist for the human constitutive androstane receptor splice variant CAR2. Mol Pharmacol. 2009 May;75(5):1005-13. doi: 10.1124/mol.108.053702. Epub 2009 Feb 11. [PubMed:19211671 ]

Showing NP-Card for DEHP (NP0022766)

MOL for NP0022766 (DEHP)

3D MOL for NP0022766 (DEHP)

3D SDF for NP0022766 (DEHP)

3D-SDF for NP0022766 (DEHP)

PDB for NP0022766 (DEHP)

3D PDB for NP0022766 (DEHP)

SMILES for NP0022766 (DEHP)

INCHI for NP0022766 (DEHP)

Structure for NP0022766 (DEHP)

3D Structure for NP0022766 (DEHP)