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Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2017-08-01 01:39:28 UTC

Update Date

2021-09-14 15:44:55 UTC

HMDB ID

HMDB0094645

Secondary Accession Numbers

HMDB94645

Metabolite Identification

Common Name

Mono-(2-ethyl-5-oxohexyl) phthalate

Description

Mono-(2-ethyl-5-oxohexyl) phthalate, also known as 2-{[(2-ethyl-5-oxohexyl)oxy]carbonyl}benzoic acid, mono(2-Ethyl-5-oxohexyl) phthalate or phthalate mono(2-ethyl-5-oxohexyl) ester, is classified as a member of the benzoic acid esters. Benzoic acid esters are ester derivatives of benzoic acid. Mono-(2-ethyl-5-oxohexyl) phthalate is considered to be practically insoluble (in water) and acidic. (ChemoSummarizer). Mono-(2-ethyl-5-oxohexyl) phthalate is a metabolite of mono(2-ethylhexyl) phthalate (MEHP) and a secondary metabolite of di(2-ethylhexyl) phthalate (DEHP).

Structure

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

HMDB0094645
     RDKit          3D
Mono-(2-ethyl-5-oxohexyl) phthalate
 41 41  0  0  0  0  0  0  0  0999 V2000
    2.2411   -0.8611   -2.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2920   -0.9481   -0.8941 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2954    0.3478   -0.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6780    0.6522    0.3981 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2149   -0.3857    1.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5726    0.0649    1.7579 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8260   -0.5308    1.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6975    0.9543    2.5810 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3366    0.3995    0.9899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0081    0.2365    0.6935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7879    0.9941   -0.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1055    1.9518   -0.6133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1657    0.9191   -0.4846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6708    1.8976   -1.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9617    1.9192   -1.7769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8080    0.9504   -1.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3460   -0.0120   -0.4677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0232   -0.0474   -0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6592   -1.1086    0.8613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5430   -1.2919    1.3395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6371   -2.0373    1.2478 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5479    0.1913   -2.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7853   -1.1739   -3.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1178   -1.5551   -1.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2748   -1.2763   -1.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6669   -1.7663   -0.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1009    1.2005   -0.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4038    0.8140   -0.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5874    1.6083    0.9669 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5757   -0.5202    2.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3425   -1.3766    0.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5584   -1.0523    0.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5841    0.2439    0.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2502   -1.3005    1.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6064   -0.3790    1.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4645    1.3694    1.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9814    2.6742   -1.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2646    2.7142   -2.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8417    0.9518   -1.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0283   -0.7780   -0.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1885   -1.9398    2.0844 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
  6  8  2  0
  3  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 18 13  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  7 32  1  0
  7 33  1  0
  7 34  1  0
  9 35  1  0
  9 36  1  0
 14 37  1  0
 15 38  1  0
 16 39  1  0
 17 40  1  0
 21 41  1  0
M  END


  Mrv1572003201609422D          

 21 21  0  0  0  0            999 V2000
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0094645

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(CCC(C)=O)COC(=O)C1=CC=CC=C1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H20O5/c1-3-12(9-8-11(2)17)10-21-16(20)14-7-5-4-6-13(14)15(18)19/h4-7,12H,3,8-10H2,1-2H3,(H,18,19)

> <INCHI_KEY>
HCWNFKHKKHNSSL-UHFFFAOYSA-N

> <FORMULA>
C16H20O5

> <MOLECULAR_WEIGHT>
292.331

> <EXACT_MASS>
292.131073744

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
30.586233177569873

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[(2-ethyl-5-oxohexyl)oxy]carbonyl}benzoic acid

> <ALOGPS_LOGP>
2.67

> <JCHEM_LOGP>
3.2216986166666666

> <ALOGPS_LOGS>
-3.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.562620294645715

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0846757569927767

> <JCHEM_PKA_STRONGEST_BASIC>
-6.785203342969343

> <JCHEM_POLAR_SURFACE_AREA>
80.67

> <JCHEM_REFRACTIVITY>
78.1032

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.51e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[(2-ethyl-5-oxohexyl)oxy]carbonyl}benzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0094645
     RDKit          3D
Mono-(2-ethyl-5-oxohexyl) phthalate
 41 41  0  0  0  0  0  0  0  0999 V2000
    2.2411   -0.8611   -2.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2920   -0.9481   -0.8941 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2954    0.3478   -0.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6780    0.6522    0.3981 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2149   -0.3857    1.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5726    0.0649    1.7579 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8260   -0.5308    1.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6975    0.9543    2.5810 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3366    0.3995    0.9899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0081    0.2365    0.6935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7879    0.9941   -0.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1055    1.9518   -0.6133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1657    0.9191   -0.4846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6708    1.8976   -1.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9617    1.9192   -1.7769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8080    0.9504   -1.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3460   -0.0120   -0.4677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0232   -0.0474   -0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6592   -1.1086    0.8613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5430   -1.2919    1.3395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6371   -2.0373    1.2478 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5479    0.1913   -2.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7853   -1.1739   -3.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1178   -1.5551   -1.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2748   -1.2763   -1.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6669   -1.7663   -0.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1009    1.2005   -0.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4038    0.8140   -0.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5874    1.6083    0.9669 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5757   -0.5202    2.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3425   -1.3766    0.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5584   -1.0523    0.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5841    0.2439    0.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2502   -1.3005    1.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6064   -0.3790    1.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4645    1.3694    1.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9814    2.6742   -1.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2646    2.7142   -2.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8417    0.9518   -1.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0283   -0.7780   -0.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1885   -1.9398    2.0844 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
  6  8  2  0
  3  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 18 13  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  7 32  1  0
  7 33  1  0
  7 34  1  0
  9 35  1  0
  9 36  1  0
 14 37  1  0
 15 38  1  0
 16 39  1  0
 17 40  1  0
 21 41  1  0
M  END

HEADER    PROTEIN                                 20-MAR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-MAR-16         0                                  
HETATM    1  C   UNK     0      10.669 -12.320   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.001 -10.010   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      12.003 -10.010   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      13.337  -7.700   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      14.670 -10.010   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.004  -9.240   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      17.338 -10.010   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      17.338 -11.550   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      16.004 -12.320   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.670 -11.550   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.337 -12.320   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      12.003 -11.550   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      13.337 -13.860   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    3   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   13   19                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   42    0
END

COMPND    HMDB0094645
HETATM    1  C1  UNL     1       2.241  -0.861  -2.045  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.292  -0.948  -0.894  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.295   0.348  -0.135  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.678   0.652   0.398  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.215  -0.386   1.331  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.573   0.065   1.758  1.00  0.00           C  
HETATM    7  C7  UNL     1       5.826  -0.531   1.217  1.00  0.00           C  
HETATM    8  O1  UNL     1       4.698   0.954   2.581  1.00  0.00           O  
HETATM    9  C8  UNL     1       0.337   0.399   0.990  1.00  0.00           C  
HETATM   10  O2  UNL     1      -1.008   0.237   0.694  1.00  0.00           O  
HETATM   11  C9  UNL     1      -1.788   0.994  -0.113  1.00  0.00           C  
HETATM   12  O3  UNL     1      -1.105   1.952  -0.613  1.00  0.00           O  
HETATM   13  C10 UNL     1      -3.166   0.919  -0.485  1.00  0.00           C  
HETATM   14  C11 UNL     1      -3.671   1.898  -1.363  1.00  0.00           C  
HETATM   15  C12 UNL     1      -4.962   1.919  -1.777  1.00  0.00           C  
HETATM   16  C13 UNL     1      -5.808   0.950  -1.322  1.00  0.00           C  
HETATM   17  C14 UNL     1      -5.346  -0.012  -0.468  1.00  0.00           C  
HETATM   18  C15 UNL     1      -4.023  -0.047  -0.034  1.00  0.00           C  
HETATM   19  C16 UNL     1      -3.659  -1.109   0.861  1.00  0.00           C  
HETATM   20  O4  UNL     1      -2.543  -1.292   1.340  1.00  0.00           O  
HETATM   21  O5  UNL     1      -4.637  -2.037   1.248  1.00  0.00           O  
HETATM   22  H1  UNL     1       2.548   0.191  -2.176  1.00  0.00           H  
HETATM   23  H2  UNL     1       1.785  -1.174  -3.011  1.00  0.00           H  
HETATM   24  H3  UNL     1       3.118  -1.555  -1.907  1.00  0.00           H  
HETATM   25  H4  UNL     1       0.275  -1.276  -1.185  1.00  0.00           H  
HETATM   26  H5  UNL     1       1.667  -1.766  -0.216  1.00  0.00           H  
HETATM   27  H6  UNL     1       1.101   1.200  -0.854  1.00  0.00           H  
HETATM   28  H7  UNL     1       3.404   0.814  -0.426  1.00  0.00           H  
HETATM   29  H8  UNL     1       2.587   1.608   0.967  1.00  0.00           H  
HETATM   30  H9  UNL     1       2.576  -0.520   2.225  1.00  0.00           H  
HETATM   31  H10 UNL     1       3.343  -1.377   0.868  1.00  0.00           H  
HETATM   32  H11 UNL     1       5.558  -1.052   0.270  1.00  0.00           H  
HETATM   33  H12 UNL     1       6.584   0.244   0.981  1.00  0.00           H  
HETATM   34  H13 UNL     1       6.250  -1.301   1.886  1.00  0.00           H  
HETATM   35  H14 UNL     1       0.606  -0.379   1.737  1.00  0.00           H  
HETATM   36  H15 UNL     1       0.464   1.369   1.520  1.00  0.00           H  
HETATM   37  H16 UNL     1      -2.981   2.674  -1.724  1.00  0.00           H  
HETATM   38  H17 UNL     1      -5.265   2.714  -2.455  1.00  0.00           H  
HETATM   39  H18 UNL     1      -6.842   0.952  -1.642  1.00  0.00           H  
HETATM   40  H19 UNL     1      -6.028  -0.778  -0.111  1.00  0.00           H  
HETATM   41  H20 UNL     1      -5.188  -1.940   2.084  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3   25   26
CONECT    3    4    9   27
CONECT    4    5   28   29
CONECT    5    6   30   31
CONECT    6    7    8    8
CONECT    7   32   33   34
CONECT    9   10   35   36
CONECT   10   11
CONECT   11   12   12   13
CONECT   13   14   14   18
CONECT   14   15   37
CONECT   15   16   16   38
CONECT   16   17   39
CONECT   17   18   18   40
CONECT   18   19
CONECT   19   20   20   21
CONECT   21   41
END

HMDB0094645
     RDKit          3D
Mono-(2-ethyl-5-oxohexyl) phthalate
 41 41  0  0  0  0  0  0  0  0999 V2000
    2.2411   -0.8611   -2.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2920   -0.9481   -0.8941 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2954    0.3478   -0.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6780    0.6522    0.3981 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2149   -0.3857    1.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5726    0.0649    1.7579 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8260   -0.5308    1.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6975    0.9543    2.5810 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3366    0.3995    0.9899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0081    0.2365    0.6935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7879    0.9941   -0.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1055    1.9518   -0.6133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1657    0.9191   -0.4846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6708    1.8976   -1.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9617    1.9192   -1.7769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8080    0.9504   -1.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3460   -0.0120   -0.4677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0232   -0.0474   -0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6592   -1.1086    0.8613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5430   -1.2919    1.3395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6371   -2.0373    1.2478 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5479    0.1913   -2.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7853   -1.1739   -3.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1178   -1.5551   -1.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2748   -1.2763   -1.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6669   -1.7663   -0.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1009    1.2005   -0.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4038    0.8140   -0.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5874    1.6083    0.9669 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5757   -0.5202    2.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3425   -1.3766    0.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5584   -1.0523    0.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5841    0.2439    0.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2502   -1.3005    1.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6064   -0.3790    1.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4645    1.3694    1.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9814    2.6742   -1.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2646    2.7142   -2.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8417    0.9518   -1.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0283   -0.7780   -0.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1885   -1.9398    2.0844 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
  6  8  2  0
  3  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 18 13  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  7 32  1  0
  7 33  1  0
  7 34  1  0
  9 35  1  0
  9 36  1  0
 14 37  1  0
 15 38  1  0
 16 39  1  0
 17 40  1  0
 21 41  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,2-Benzenedicarboxylic acid, mono(2-ethyl-5-oxohexyl) ester	ChEBI
mono(2-Ethyl-5-oxohexyl) 1,2-benzenedicarboxylate	ChEBI
Phthalic acid mono(2-ethyl-5-oxohexyl) ester	ChEBI
1,2-Benzenedicarboxylate, mono(2-ethyl-5-oxohexyl) ester	Generator
mono(2-Ethyl-5-oxohexyl) 1,2-benzenedicarboxylic acid	Generator
Phthalate mono(2-ethyl-5-oxohexyl) ester	Generator
mono(2-Ethyl-5-oxohexyl) phthalic acid	Generator
ME(O)HP	MeSH, HMDB
MEOHP CPD	MeSH, HMDB
mono(2-Ethyl-5-oxohexyl) phthalate	MeSH, HMDB
mono(2-Ethyl-5-oxohexyl)phthalate	MeSH, HMDB
mono-(2-Ethyl-5-oxohexyl) phthalic acid	Generator

Chemical Formula

C₁₆H₂₀O₅

Average Molecular Weight

292.331

Monoisotopic Molecular Weight

292.131073744

IUPAC Name

2-{[(2-ethyl-5-oxohexyl)oxy]carbonyl}benzoic acid

Traditional Name

2-{[(2-ethyl-5-oxohexyl)oxy]carbonyl}benzoic acid

CAS Registry Number

Not Available

SMILES

CCC(CCC(C)=O)COC(=O)C1=CC=CC=C1C(O)=O

InChI Identifier

InChI=1S/C16H20O5/c1-3-12(9-8-11(2)17)10-21-16(20)14-7-5-4-6-13(14)15(18)19/h4-7,12H,3,8-10H2,1-2H3,(H,18,19)

InChI Key

HCWNFKHKKHNSSL-UHFFFAOYSA-N

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

Substituents

Benzoate ester
Benzoic acid
Benzoyl
Dicarboxylic acid or derivatives
Ketone
Carboxylic acid ester
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Urine (HMDB: HMDB0094645)

Cellular substructure

Membrane (HMDB: HMDB0094645)

Organelle

Peroxisome (HMDB: HMDB0094645)

Source

Exogenous

Exogenous (HMDB: HMDB0094645)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0094645)

Role

Industrial application

Pharmaceutical industry

Biomarker

Mono-(2-ethyl-5-oxohexyl) phthalate Exposure (MarkerDB: MDB00029809)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.67	ALOGPS
logP	3.22	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	3.08	ChemAxon
pKa (Strongest Basic)	-6.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	80.67 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	78.1 m³·mol⁻¹	ChemAxon
Polarizability	30.59 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	169.427	31661259
DarkChem	[M-H]-	167.275	31661259
DeepCCS	[M+H]+	172.47	30932474
DeepCCS	[M-H]-	170.112	30932474
DeepCCS	[M-2H]-	202.998	30932474
DeepCCS	[M+Na]+	178.564	30932474
AllCCS	[M+H]+	169.1	32859911
AllCCS	[M+H-H2O]+	165.9	32859911
AllCCS	[M+NH4]+	172.0	32859911
AllCCS	[M+Na]+	172.8	32859911
AllCCS	[M-H]-	170.4	32859911
AllCCS	[M+Na-2H]-	170.7	32859911
AllCCS	[M+HCOO]-	171.2	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. Predicted by Afia on May 17, 2022.	7.65 minutes	32390414
Predicted by Siyang on May 30, 2022	14.1674 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.48 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2609.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	356.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	174.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	188.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	240.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	617.6 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	702.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	69.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1169.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	478.1 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	1468.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	366.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	464.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	245.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	241.6 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	27.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Mono-(2-ethyl-5-oxohexyl) phthalate	CCC(CCC(C)=O)COC(=O)C1=CC=CC=C1C(O)=O	3514.8	Standard polar	33892256
Mono-(2-ethyl-5-oxohexyl) phthalate	CCC(CCC(C)=O)COC(=O)C1=CC=CC=C1C(O)=O	2045.7	Standard non polar	33892256
Mono-(2-ethyl-5-oxohexyl) phthalate	CCC(CCC(C)=O)COC(=O)C1=CC=CC=C1C(O)=O	2311.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Mono-(2-ethyl-5-oxohexyl) phthalate,1TMS,isomer #1	CCC(CCC(C)=O)COC(=O)C1=CC=CC=C1C(=O)O[Si](C)(C)C	2292.5	Semi standard non polar	33892256
Mono-(2-ethyl-5-oxohexyl) phthalate,1TMS,isomer #2	CCC(CC=C(C)O[Si](C)(C)C)COC(=O)C1=CC=CC=C1C(=O)O	2422.9	Semi standard non polar	33892256
Mono-(2-ethyl-5-oxohexyl) phthalate,1TMS,isomer #3	C=C(CCC(CC)COC(=O)C1=CC=CC=C1C(=O)O)O[Si](C)(C)C	2373.6	Semi standard non polar	33892256
Mono-(2-ethyl-5-oxohexyl) phthalate,2TMS,isomer #1	CCC(CC=C(C)O[Si](C)(C)C)COC(=O)C1=CC=CC=C1C(=O)O[Si](C)(C)C	2425.5	Semi standard non polar	33892256
Mono-(2-ethyl-5-oxohexyl) phthalate,2TMS,isomer #1	CCC(CC=C(C)O[Si](C)(C)C)COC(=O)C1=CC=CC=C1C(=O)O[Si](C)(C)C	2333.4	Standard non polar	33892256
Mono-(2-ethyl-5-oxohexyl) phthalate,2TMS,isomer #1	CCC(CC=C(C)O[Si](C)(C)C)COC(=O)C1=CC=CC=C1C(=O)O[Si](C)(C)C	2733.6	Standard polar	33892256
Mono-(2-ethyl-5-oxohexyl) phthalate,2TMS,isomer #2	C=C(CCC(CC)COC(=O)C1=CC=CC=C1C(=O)O[Si](C)(C)C)O[Si](C)(C)C	2401.0	Semi standard non polar	33892256
Mono-(2-ethyl-5-oxohexyl) phthalate,2TMS,isomer #2	C=C(CCC(CC)COC(=O)C1=CC=CC=C1C(=O)O[Si](C)(C)C)O[Si](C)(C)C	2321.9	Standard non polar	33892256
Mono-(2-ethyl-5-oxohexyl) phthalate,2TMS,isomer #2	C=C(CCC(CC)COC(=O)C1=CC=CC=C1C(=O)O[Si](C)(C)C)O[Si](C)(C)C	2739.4	Standard polar	33892256
Mono-(2-ethyl-5-oxohexyl) phthalate,1TBDMS,isomer #1	CCC(CCC(C)=O)COC(=O)C1=CC=CC=C1C(=O)O[Si](C)(C)C(C)(C)C	2510.6	Semi standard non polar	33892256
Mono-(2-ethyl-5-oxohexyl) phthalate,1TBDMS,isomer #2	CCC(CC=C(C)O[Si](C)(C)C(C)(C)C)COC(=O)C1=CC=CC=C1C(=O)O	2665.7	Semi standard non polar	33892256
Mono-(2-ethyl-5-oxohexyl) phthalate,1TBDMS,isomer #3	C=C(CCC(CC)COC(=O)C1=CC=CC=C1C(=O)O)O[Si](C)(C)C(C)(C)C	2602.7	Semi standard non polar	33892256
Mono-(2-ethyl-5-oxohexyl) phthalate,2TBDMS,isomer #1	CCC(CC=C(C)O[Si](C)(C)C(C)(C)C)COC(=O)C1=CC=CC=C1C(=O)O[Si](C)(C)C(C)(C)C	2864.3	Semi standard non polar	33892256
Mono-(2-ethyl-5-oxohexyl) phthalate,2TBDMS,isomer #1	CCC(CC=C(C)O[Si](C)(C)C(C)(C)C)COC(=O)C1=CC=CC=C1C(=O)O[Si](C)(C)C(C)(C)C	2711.9	Standard non polar	33892256
Mono-(2-ethyl-5-oxohexyl) phthalate,2TBDMS,isomer #1	CCC(CC=C(C)O[Si](C)(C)C(C)(C)C)COC(=O)C1=CC=CC=C1C(=O)O[Si](C)(C)C(C)(C)C	2945.2	Standard polar	33892256
Mono-(2-ethyl-5-oxohexyl) phthalate,2TBDMS,isomer #2	C=C(CCC(CC)COC(=O)C1=CC=CC=C1C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2828.4	Semi standard non polar	33892256
Mono-(2-ethyl-5-oxohexyl) phthalate,2TBDMS,isomer #2	C=C(CCC(CC)COC(=O)C1=CC=CC=C1C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2700.5	Standard non polar	33892256
Mono-(2-ethyl-5-oxohexyl) phthalate,2TBDMS,isomer #2	C=C(CCC(CC)COC(=O)C1=CC=CC=C1C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2966.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Mono-(2-ethyl-5-oxohexyl) phthalate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0005-7910000000-af53d459793375ed98d5	2017-09-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mono-(2-ethyl-5-oxohexyl) phthalate GC-MS (1 TMS) - 70eV, Positive	splash10-00dl-9271000000-87ee8d29dd11a2490d47	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mono-(2-ethyl-5-oxohexyl) phthalate 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 - Mono-(2-ethyl-5-oxohexyl) phthalate 10V, Negative-QTOF	splash10-0006-0290000000-631438533aed2a462f47	2017-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mono-(2-ethyl-5-oxohexyl) phthalate 20V, Negative-QTOF	splash10-06fv-3970000000-16c78b44ee2264bd7ed5	2017-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mono-(2-ethyl-5-oxohexyl) phthalate 40V, Negative-QTOF	splash10-0axr-8900000000-63180ae264e91f89f29c	2017-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mono-(2-ethyl-5-oxohexyl) phthalate 10V, Positive-QTOF	splash10-004i-0490000000-435081065c35fc2df1b4	2017-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mono-(2-ethyl-5-oxohexyl) phthalate 20V, Positive-QTOF	splash10-056s-3960000000-90a58c088519fb396abb	2017-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mono-(2-ethyl-5-oxohexyl) phthalate 40V, Positive-QTOF	splash10-0aor-9700000000-f7baeb01360dba9454c3	2017-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mono-(2-ethyl-5-oxohexyl) phthalate 10V, Positive-QTOF	splash10-056v-0390000000-bb040cd2d4db334eac18	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mono-(2-ethyl-5-oxohexyl) phthalate 20V, Positive-QTOF	splash10-052b-0930000000-4d8ff857f5c913ecec49	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mono-(2-ethyl-5-oxohexyl) phthalate 40V, Positive-QTOF	splash10-05g1-3900000000-58a0f1466d182d682f1d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mono-(2-ethyl-5-oxohexyl) phthalate 10V, Negative-QTOF	splash10-0fdp-4940000000-abf03287938e19a25faf	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mono-(2-ethyl-5-oxohexyl) phthalate 20V, Negative-QTOF	splash10-00fr-6930000000-5004426e41dde9671cd3	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mono-(2-ethyl-5-oxohexyl) phthalate 40V, Negative-QTOF	splash10-004i-9200000000-3fb0ca039f8904e6a48e	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Urine	Detected and Quantified	0.00311 (0.00270-0.00357) umol/mmol creatinine	Adult (>18 years old)	Not Specified	Normal	National Health a...	details
Urine	Detected and Quantified	0.00491 (0.00441-0.00549) umol/mmol creatinine	Children (1-13 years old)	Not Specified	Normal	National Health a...	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

119096

PDB ID

Not Available

ChEBI ID

132606

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

MDB00029809

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Jukic AM, Calafat AM, McConnaughey DR, Longnecker MP, Hoppin JA, Weinberg CR, Wilcox AJ, Baird DD: Urinary Concentrations of Phthalate Metabolites and Bisphenol A and Associations with Follicular-Phase Length, Luteal-Phase Length, Fecundability, and Early Pregnancy Loss. Environ Health Perspect. 2016 Mar;124(3):321-8. doi: 10.1289/ehp.1408164. Epub 2015 Jul 10. [PubMed:26161573 ]
Hauser R, Gaskins AJ, Souter I, Smith KW, Dodge LE, Ehrlich S, Meeker JD, Calafat AM, Williams PL: Urinary Phthalate Metabolite Concentrations and Reproductive Outcomes among Women Undergoing in Vitro Fertilization: Results from the EARTH Study. Environ Health Perspect. 2016 Jun;124(6):831-9. doi: 10.1289/ehp.1509760. Epub 2015 Nov 6. [PubMed:26545148 ]
Wang YX, Zeng Q, Sun Y, Yang P, Wang P, Li J, Huang Z, You L, Huang YH, Wang C, Li YF, Lu WQ: Semen phthalate metabolites, semen quality parameters and serum reproductive hormones: A cross-sectional study in China. Environ Pollut. 2016 Apr;211:173-82. doi: 10.1016/j.envpol.2015.12.052. Epub 2016 Jan 14. [PubMed:26766535 ]
Alves A, Vanermen G, Covaci A, Voorspoels S: Ultrasound assisted extraction combined with dispersive liquid-liquid microextraction (US-DLLME)-a fast new approach to measure phthalate metabolites in nails. Anal Bioanal Chem. 2016 Sep;408(22):6169-80. doi: 10.1007/s00216-016-9727-1. Epub 2016 Jul 2. [PubMed:27372718 ]
Jo A, Kim H, Chung H, Chang N: Associations between Dietary Intake and Urinary Bisphenol A and Phthalates Levels in Korean Women of Reproductive Age. Int J Environ Res Public Health. 2016 Jul 5;13(7). pii: E680. doi: 10.3390/ijerph13070680. [PubMed:27399734 ]

Showing metabocard for Mono-(2-ethyl-5-oxohexyl) phthalate (HMDB0094645)

MOL for HMDB0094645 (Mono-(2-ethyl-5-oxohexyl) phthalate)

3D MOL for HMDB0094645 (Mono-(2-ethyl-5-oxohexyl) phthalate)

3D SDF for HMDB0094645 (Mono-(2-ethyl-5-oxohexyl) phthalate)

3D-SDF for HMDB0094645 (Mono-(2-ethyl-5-oxohexyl) phthalate)

PDB for HMDB0094645 (Mono-(2-ethyl-5-oxohexyl) phthalate)

3D PDB for HMDB0094645 (Mono-(2-ethyl-5-oxohexyl) phthalate)

SMILES for HMDB0094645 (Mono-(2-ethyl-5-oxohexyl) phthalate)

INCHI for HMDB0094645 (Mono-(2-ethyl-5-oxohexyl) phthalate)

Structure for HMDB0094645 (Mono-(2-ethyl-5-oxohexyl) phthalate)

3D Structure for HMDB0094645 (Mono-(2-ethyl-5-oxohexyl) phthalate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra