Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 03:45:04 UTC

Update Date

2021-09-26 22:59:59 UTC

HMDB ID

HMDB0249246

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Bis(2-methoxyethyl) phthalate

Description

1,2-bis(2-methoxyethyl) benzene-1,2-dicarboxylate belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. Based on a literature review very few articles have been published on 1,2-bis(2-methoxyethyl) benzene-1,2-dicarboxylate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Bis(2-methoxyethyl) phthalate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Bis(2-methoxyethyl) phthalate 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

HMDB0249246
     RDKit          3D
Bis(2-methoxyethyl) phthalate
 38 38  0  0  0  0  0  0  0  0999 V2000
   -3.7434   -2.7269    1.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6153   -2.4924   -0.1552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4893   -1.7614   -0.4858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5251   -0.4314    0.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3623    0.3504   -0.1538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1580    1.6020    0.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1147    2.0049    1.0960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0839    2.5375    0.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1635    3.8041    0.7495 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7941    4.7598    0.6137 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8709    4.4431   -0.1815 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9793    3.2319   -0.8060 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9928    2.2287   -0.6744 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1898    0.9718   -1.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2732    0.8921   -2.0614 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4296   -0.1478   -1.4048 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7132   -1.3339   -2.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9985   -1.9142   -1.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9011   -2.2064   -0.2075 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0961   -2.7378    0.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8805   -3.2869    1.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9132   -1.8413    1.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6844   -3.3511    1.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4216   -1.7068   -1.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6030   -2.3177   -0.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4428   -0.5739    1.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4568    0.1013   -0.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0289    4.0037    1.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7523    5.7284    1.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6557    5.2021   -0.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8277    2.9992   -1.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1035   -2.0577   -2.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355   -1.0810   -3.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2112   -2.9094   -2.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8872   -1.2865   -1.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9325   -2.0214    0.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9987   -3.0383    1.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3507   -3.6368   -0.3500 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  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 13  8  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  9 28  1  0
 10 29  1  0
 11 30  1  0
 12 31  1  0
 17 32  1  0
 17 33  1  0
 18 34  1  0
 18 35  1  0
 20 36  1  0
 20 37  1  0
 20 38  1  0
M  END


  Mrv1572004221603302D          

 20 20  0  0  0  0            999 V2000
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  5  2  0  0  0  0
 12  6  2  0  0  0  0
 12 11  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  2  0  0  0  0
 16 14  2  0  0  0  0
 17  1  1  0  0  0  0
 17  7  1  0  0  0  0
 18  2  1  0  0  0  0
 18  8  1  0  0  0  0
 19  9  1  0  0  0  0
 19 13  1  0  0  0  0
 20 10  1  0  0  0  0
 20 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249246

> <DATABASE_NAME>
hmdb

> <SMILES>
COCCOC(=O)C1=CC=CC=C1C(=O)OCCOC

> <INCHI_IDENTIFIER>
InChI=1S/C14H18O6/c1-17-7-9-19-13(15)11-5-3-4-6-12(11)14(16)20-10-8-18-2/h3-6H,7-10H2,1-2H3

> <INCHI_KEY>
HSUIVCLOAAJSRE-UHFFFAOYSA-N

> <FORMULA>
C14H18O6

> <MOLECULAR_WEIGHT>
282.292

> <EXACT_MASS>
282.1103383

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
30.20161764051041

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.48

> <JCHEM_LOGP>
1.8862487273333333

> <ALOGPS_LOGS>
-3.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8153501001690775

> <JCHEM_POLAR_SURFACE_AREA>
71.06000000000002

> <JCHEM_REFRACTIVITY>
72.19560000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.58e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bis(methoxyethyl)phthalate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249246
     RDKit          3D
Bis(2-methoxyethyl) phthalate
 38 38  0  0  0  0  0  0  0  0999 V2000
   -3.7434   -2.7269    1.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6153   -2.4924   -0.1552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4893   -1.7614   -0.4858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5251   -0.4314    0.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3623    0.3504   -0.1538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1580    1.6020    0.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1147    2.0049    1.0960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0839    2.5375    0.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1635    3.8041    0.7495 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7941    4.7598    0.6137 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8709    4.4431   -0.1815 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9793    3.2319   -0.8060 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9928    2.2287   -0.6744 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1898    0.9718   -1.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2732    0.8921   -2.0614 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4296   -0.1478   -1.4048 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7132   -1.3339   -2.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9985   -1.9142   -1.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9011   -2.2064   -0.2075 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0961   -2.7378    0.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8805   -3.2869    1.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9132   -1.8413    1.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6844   -3.3511    1.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4216   -1.7068   -1.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6030   -2.3177   -0.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4428   -0.5739    1.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4568    0.1013   -0.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0289    4.0037    1.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7523    5.7284    1.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6557    5.2021   -0.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8277    2.9992   -1.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1035   -2.0577   -2.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355   -1.0810   -3.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2112   -2.9094   -2.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8872   -1.2865   -1.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9325   -2.0214    0.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9987   -3.0383    1.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3507   -3.6368   -0.3500 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  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 13  8  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  9 28  1  0
 10 29  1  0
 11 30  1  0
 12 31  1  0
 17 32  1  0
 17 33  1  0
 18 34  1  0
 18 35  1  0
 20 36  1  0
 20 37  1  0
 20 38  1  0
M  END

HEADER    PROTEIN                                 22-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-APR-16         0                                  
HETATM    1  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.669   3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.000   3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002   3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   7.700   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001   5.390   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       5.335   4.620   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       4.001   0.770   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       0.000   7.700   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       4.001   6.930   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       5.335   3.080   0.000  0.00  0.00           O+0
CONECT    1   17                                                            
CONECT    2   18                                                            
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3   11                                                       
CONECT    6    4   12                                                       
CONECT    7    9   17                                                       
CONECT    8   10   18                                                       
CONECT    9    7   19                                                       
CONECT   10    8   20                                                       
CONECT   11    5   12   13                                                  
CONECT   12    6   11   14                                                  
CONECT   13   11   15   19                                                  
CONECT   14   12   16   20                                                  
CONECT   15   13                                                            
CONECT   16   14                                                            
CONECT   17    1    7                                                       
CONECT   18    2    8                                                       
CONECT   19    9   13                                                       
CONECT   20   10   14                                                       
MASTER        0    0    0    0    0    0    0    0   20    0   40    0
END

COMPND    HMDB0249246
HETATM    1  C1  UNL     1      -3.743  -2.727   1.198  1.00  0.00           C  
HETATM    2  O1  UNL     1      -3.615  -2.492  -0.155  1.00  0.00           O  
HETATM    3  C2  UNL     1      -2.489  -1.761  -0.486  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.525  -0.431   0.179  1.00  0.00           C  
HETATM    5  O2  UNL     1      -1.362   0.350  -0.154  1.00  0.00           O  
HETATM    6  C4  UNL     1      -1.158   1.602   0.322  1.00  0.00           C  
HETATM    7  O3  UNL     1      -2.115   2.005   1.096  1.00  0.00           O  
HETATM    8  C5  UNL     1      -0.084   2.537   0.117  1.00  0.00           C  
HETATM    9  C6  UNL     1      -0.164   3.804   0.750  1.00  0.00           C  
HETATM   10  C7  UNL     1       0.794   4.760   0.614  1.00  0.00           C  
HETATM   11  C8  UNL     1       1.871   4.443  -0.181  1.00  0.00           C  
HETATM   12  C9  UNL     1       1.979   3.232  -0.806  1.00  0.00           C  
HETATM   13  C10 UNL     1       0.993   2.229  -0.674  1.00  0.00           C  
HETATM   14  C11 UNL     1       1.190   0.972  -1.363  1.00  0.00           C  
HETATM   15  O4  UNL     1       2.273   0.892  -2.061  1.00  0.00           O  
HETATM   16  O5  UNL     1       0.430  -0.148  -1.405  1.00  0.00           O  
HETATM   17  C12 UNL     1       0.713  -1.334  -2.109  1.00  0.00           C  
HETATM   18  C13 UNL     1       1.999  -1.914  -1.569  1.00  0.00           C  
HETATM   19  O6  UNL     1       1.901  -2.206  -0.207  1.00  0.00           O  
HETATM   20  C14 UNL     1       3.096  -2.738   0.261  1.00  0.00           C  
HETATM   21  H1  UNL     1      -2.880  -3.287   1.627  1.00  0.00           H  
HETATM   22  H2  UNL     1      -3.913  -1.841   1.812  1.00  0.00           H  
HETATM   23  H3  UNL     1      -4.684  -3.351   1.300  1.00  0.00           H  
HETATM   24  H4  UNL     1      -2.422  -1.707  -1.590  1.00  0.00           H  
HETATM   25  H5  UNL     1      -1.603  -2.318  -0.074  1.00  0.00           H  
HETATM   26  H6  UNL     1      -2.443  -0.574   1.292  1.00  0.00           H  
HETATM   27  H7  UNL     1      -3.457   0.101  -0.020  1.00  0.00           H  
HETATM   28  H8  UNL     1      -1.029   4.004   1.363  1.00  0.00           H  
HETATM   29  H9  UNL     1       0.752   5.728   1.086  1.00  0.00           H  
HETATM   30  H10 UNL     1       2.656   5.202  -0.304  1.00  0.00           H  
HETATM   31  H11 UNL     1       2.828   2.999  -1.425  1.00  0.00           H  
HETATM   32  H12 UNL     1      -0.104  -2.058  -2.077  1.00  0.00           H  
HETATM   33  H13 UNL     1       0.935  -1.081  -3.180  1.00  0.00           H  
HETATM   34  H14 UNL     1       2.211  -2.909  -2.066  1.00  0.00           H  
HETATM   35  H15 UNL     1       2.887  -1.287  -1.725  1.00  0.00           H  
HETATM   36  H16 UNL     1       3.933  -2.021   0.119  1.00  0.00           H  
HETATM   37  H17 UNL     1       2.999  -3.038   1.309  1.00  0.00           H  
HETATM   38  H18 UNL     1       3.351  -3.637  -0.350  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3
CONECT    3    4   24   25
CONECT    4    5   26   27
CONECT    5    6
CONECT    6    7    7    8
CONECT    8    9    9   13
CONECT    9   10   28
CONECT   10   11   11   29
CONECT   11   12   30
CONECT   12   13   13   31
CONECT   13   14
CONECT   14   15   15   16
CONECT   16   17
CONECT   17   18   32   33
CONECT   18   19   34   35
CONECT   19   20
CONECT   20   36   37   38
END

HMDB0249246
     RDKit          3D
Bis(2-methoxyethyl) phthalate
 38 38  0  0  0  0  0  0  0  0999 V2000
   -3.7434   -2.7269    1.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6153   -2.4924   -0.1552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4893   -1.7614   -0.4858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5251   -0.4314    0.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3623    0.3504   -0.1538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1580    1.6020    0.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1147    2.0049    1.0960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0839    2.5375    0.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1635    3.8041    0.7495 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7941    4.7598    0.6137 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8709    4.4431   -0.1815 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9793    3.2319   -0.8060 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9928    2.2287   -0.6744 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1898    0.9718   -1.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2732    0.8921   -2.0614 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4296   -0.1478   -1.4048 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7132   -1.3339   -2.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9985   -1.9142   -1.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9011   -2.2064   -0.2075 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0961   -2.7378    0.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8805   -3.2869    1.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9132   -1.8413    1.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6844   -3.3511    1.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4216   -1.7068   -1.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6030   -2.3177   -0.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4428   -0.5739    1.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4568    0.1013   -0.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0289    4.0037    1.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7523    5.7284    1.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6557    5.2021   -0.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8277    2.9992   -1.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1035   -2.0577   -2.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355   -1.0810   -3.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2112   -2.9094   -2.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8872   -1.2865   -1.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9325   -2.0214    0.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9987   -3.0383    1.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3507   -3.6368   -0.3500 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  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 13  8  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  9 28  1  0
 10 29  1  0
 11 30  1  0
 12 31  1  0
 17 32  1  0
 17 33  1  0
 18 34  1  0
 18 35  1  0
 20 36  1  0
 20 37  1  0
 20 38  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,2-Bis(2-methoxyethyl) benzene-1,2-dicarboxylic acid	Generator
Di(2-methoxyethyl)phthalate	MeSH
Dimethoxyethyl phthalate	MeSH
BIS(2-methoxyethyl) phthalic acid	Generator

Chemical Formula

C₁₄H₁₈O₆

Average Molecular Weight

282.292

Monoisotopic Molecular Weight

282.1103383

IUPAC Name

1,2-bis(2-methoxyethyl) benzene-1,2-dicarboxylate

Traditional Name

bis(methoxyethyl)phthalate

CAS Registry Number

Not Available

SMILES

COCCOC(=O)C1=CC=CC=C1C(=O)OCCOC

InChI Identifier

InChI=1S/C14H18O6/c1-17-7-9-19-13(15)11-5-3-4-6-12(11)14(16)20-10-8-18-2/h3-6H,7-10H2,1-2H3

InChI Key

HSUIVCLOAAJSRE-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
Benzoyl
Dicarboxylic acid or derivatives
Carboxylic acid ester
Ether
Dialkyl ether
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

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Cellular substructure

Membrane (HMDB: HMDB0249246)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.48	ALOGPS
logP	1.89	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	71.06 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	72.2 m³·mol⁻¹	ChemAxon
Polarizability	30.2 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
DeepCCS	[M+H]+	165.122	30932474
DeepCCS	[M-H]-	162.764	30932474
DeepCCS	[M-2H]-	195.649	30932474
DeepCCS	[M+Na]+	171.215	30932474
AllCCS	[M+H]+	164.2	32859911
AllCCS	[M+H-H2O]+	161.0	32859911
AllCCS	[M+NH4]+	167.2	32859911
AllCCS	[M+Na]+	168.1	32859911
AllCCS	[M-H]-	167.4	32859911
AllCCS	[M+Na-2H]-	167.8	32859911
AllCCS	[M+HCOO]-	168.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Bis(2-methoxyethyl) phthalate	COCCOC(=O)C1=CC=CC=C1C(=O)OCCOC	2890.8	Standard polar	33892256
Bis(2-methoxyethyl) phthalate	COCCOC(=O)C1=CC=CC=C1C(=O)OCCOC	1961.9	Standard non polar	33892256
Bis(2-methoxyethyl) phthalate	COCCOC(=O)C1=CC=CC=C1C(=O)OCCOC	2019.8	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-methoxyethyl) phthalate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a6s-9630000000-81e746712dde2b703f25	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bis(2-methoxyethyl) 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - Bis(2-methoxyethyl) phthalate 45V, Positive-QTOF	splash10-0a4i-9000000000-beb3a483505f5761e128	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Bis(2-methoxyethyl) phthalate 15V, Positive-QTOF	splash10-0a59-9080000000-950fb3109f3950c89a22	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Bis(2-methoxyethyl) phthalate 30V, Positive-QTOF	splash10-0a4i-9030000000-028566fb46e793733618	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bis(2-methoxyethyl) phthalate 10V, Positive-QTOF	splash10-053r-3090000000-1d4fa2eef9db3e0d2b4f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bis(2-methoxyethyl) phthalate 20V, Positive-QTOF	splash10-0a4i-9480000000-37f18e581712dc76719e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bis(2-methoxyethyl) phthalate 40V, Positive-QTOF	splash10-0a4i-8910000000-c0889d83c4a5bd669cb1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bis(2-methoxyethyl) phthalate 10V, Negative-QTOF	splash10-0089-1190000000-bf05b21f31043fff3a8c	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bis(2-methoxyethyl) phthalate 20V, Negative-QTOF	splash10-0a59-5490000000-e2899694bd851d6ca541	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bis(2-methoxyethyl) phthalate 40V, Negative-QTOF	splash10-05i0-5910000000-81e48ae42836e7f089b7	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bis(2-methoxyethyl) phthalate 10V, Positive-QTOF	splash10-0a59-0390000000-8f12ad0dd36429918414	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bis(2-methoxyethyl) phthalate 20V, Positive-QTOF	splash10-0a4i-1940000000-c15e955d90046cf3ce4e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bis(2-methoxyethyl) phthalate 40V, Positive-QTOF	splash10-0a4r-0910000000-174fdc25b6f96a1b7749	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bis(2-methoxyethyl) phthalate 10V, Negative-QTOF	splash10-001l-0970000000-8108f69e0588a2bb46f9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bis(2-methoxyethyl) phthalate 20V, Negative-QTOF	splash10-05fr-0930000000-b73b4fffaf55f86650d0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bis(2-methoxyethyl) phthalate 40V, Negative-QTOF	splash10-00fr-1900000000-bcff09212eb14e03a047	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

8041

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Bis(2-methoxyethyl) phthalate (HMDB0249246)

MOL for HMDB0249246 (Bis(2-methoxyethyl) phthalate)

3D MOL for HMDB0249246 (Bis(2-methoxyethyl) phthalate)

3D SDF for HMDB0249246 (Bis(2-methoxyethyl) phthalate)

3D-SDF for HMDB0249246 (Bis(2-methoxyethyl) phthalate)

PDB for HMDB0249246 (Bis(2-methoxyethyl) phthalate)

3D PDB for HMDB0249246 (Bis(2-methoxyethyl) phthalate)

SMILES for HMDB0249246 (Bis(2-methoxyethyl) phthalate)

INCHI for HMDB0249246 (Bis(2-methoxyethyl) phthalate)

Structure for HMDB0249246 (Bis(2-methoxyethyl) phthalate)

3D Structure for HMDB0249246 (Bis(2-methoxyethyl) phthalate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra