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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:28:27 UTC

Update Date

2021-09-26 23:03:01 UTC

HMDB ID

HMDB0251168

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Dibenzyl phthalate

Description

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


  Mrv1652309112110282D          

 26 28  0  0  0  0            999 V2000
    0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   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
    0.0000   -2.4750    0.0000 O   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
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    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
   -1.4289   -1.6500    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   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   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   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 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
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
M  END

HMDB0251168
     RDKit          3D
Dibenzyl phthalate
 44 46  0  0  0  0  0  0  0  0999 V2000
   -0.2340    1.1567    0.1689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7928    0.0859    0.4359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1333    0.0167    0.0147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7422    1.1093   -0.6541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1295    0.7126   -0.9521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1901    0.9261   -0.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4622    0.5285   -0.4581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6938   -0.1041   -1.6744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6409   -0.3237   -2.5210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3679    0.0766   -2.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2647   -1.0841    1.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1006   -2.2002    1.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6882   -3.3457    1.9342 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5941   -3.4602    2.4131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4178   -2.3933    2.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0123   -1.1963    1.5864 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9824   -0.1359    1.4567 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7993    0.9474    0.9274 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2893   -0.3112    1.9740 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2626    0.7269    1.8548 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4505    0.9793    0.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0562    2.1390   -0.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2537    2.3214   -1.5883 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8516    1.3370   -2.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2534    0.1660   -1.7382 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0523    0.0035   -0.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1553    1.3451   -1.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7919    2.0142    0.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0245    1.4145    0.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3045    0.6936    0.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7040   -0.4115   -1.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7930   -0.8208   -3.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5775   -0.1238   -2.8816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1243   -2.0963    0.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3569   -4.1788    2.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -4.3436    2.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4398   -2.4443    2.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8424    1.6532    2.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1710    0.4717    2.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5899    2.9247    0.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9206    3.2571   -2.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9783    1.5318   -3.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7201   -0.5858   -2.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3687   -0.9128    0.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  2 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 10  5  1  0
 16 11  1  0
 26 21  1  0
  4 27  1  0
  4 28  1  0
  6 29  1  0
  7 30  1  0
  8 31  1  0
  9 32  1  0
 10 33  1  0
 12 34  1  0
 13 35  1  0
 14 36  1  0
 15 37  1  0
 20 38  1  0
 20 39  1  0
 22 40  1  0
 23 41  1  0
 24 42  1  0
 25 43  1  0
 26 44  1  0
M  END


  Mrv1652309112110282D          

 26 28  0  0  0  0            999 V2000
    0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   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
    0.0000   -2.4750    0.0000 O   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
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    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
   -1.4289   -1.6500    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   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   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   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 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
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251168

> <DATABASE_NAME>
hmdb

> <SMILES>
O=C(OCC1=CC=CC=C1)C1=CC=CC=C1C(=O)OCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H18O4/c23-21(25-15-17-9-3-1-4-10-17)19-13-7-8-14-20(19)22(24)26-16-18-11-5-2-6-12-18/h1-14H,15-16H2

> <INCHI_KEY>
UCVPKAZCQPRWAY-UHFFFAOYSA-N

> <FORMULA>
C22H18O4

> <MOLECULAR_WEIGHT>
346.382

> <EXACT_MASS>
346.12050906

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
37.66699431688395

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,2-dibenzyl benzene-1,2-dicarboxylate

> <ALOGPS_LOGP>
4.63

> <JCHEM_LOGP>
5.429145978666666

> <ALOGPS_LOGS>
-5.68

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.665996951998179

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
99.33380000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.24e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dibenzyl phthalate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251168
     RDKit          3D
Dibenzyl phthalate
 44 46  0  0  0  0  0  0  0  0999 V2000
   -0.2340    1.1567    0.1689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7928    0.0859    0.4359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1333    0.0167    0.0147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7422    1.1093   -0.6541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1295    0.7126   -0.9521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1901    0.9261   -0.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4622    0.5285   -0.4581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6938   -0.1041   -1.6744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6409   -0.3237   -2.5210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3679    0.0766   -2.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2647   -1.0841    1.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1006   -2.2002    1.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6882   -3.3457    1.9342 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5941   -3.4602    2.4131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4178   -2.3933    2.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0123   -1.1963    1.5864 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9824   -0.1359    1.4567 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7993    0.9474    0.9274 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2893   -0.3112    1.9740 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2626    0.7269    1.8548 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4505    0.9793    0.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0562    2.1390   -0.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2537    2.3214   -1.5883 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8516    1.3370   -2.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2534    0.1660   -1.7382 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0523    0.0035   -0.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1553    1.3451   -1.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7919    2.0142    0.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0245    1.4145    0.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3045    0.6936    0.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7040   -0.4115   -1.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7930   -0.8208   -3.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5775   -0.1238   -2.8816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1243   -2.0963    0.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3569   -4.1788    2.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -4.3436    2.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4398   -2.4443    2.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8424    1.6532    2.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1710    0.4717    2.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5899    2.9247    0.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9206    3.2571   -2.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9783    1.5318   -3.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7201   -0.5858   -2.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3687   -0.9128    0.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  2 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 10  5  1  0
 16 11  1  0
 26 21  1  0
  4 27  1  0
  4 28  1  0
  6 29  1  0
  7 30  1  0
  8 31  1  0
  9 32  1  0
 10 33  1  0
 12 34  1  0
 13 35  1  0
 14 36  1  0
 15 37  1  0
 20 38  1  0
 20 39  1  0
 22 40  1  0
 23 41  1  0
 24 42  1  0
 25 43  1  0
 26 44  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       0.000 -12.320   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.000  -9.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.000   1.540   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   11   17                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   21                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

COMPND    HMDB0251168
HETATM    1  O1  UNL     1      -0.234   1.157   0.169  1.00  0.00           O  
HETATM    2  C1  UNL     1      -0.793   0.086   0.436  1.00  0.00           C  
HETATM    3  O2  UNL     1      -2.133   0.017   0.015  1.00  0.00           O  
HETATM    4  C2  UNL     1      -2.742   1.109  -0.654  1.00  0.00           C  
HETATM    5  C3  UNL     1      -4.130   0.713  -0.952  1.00  0.00           C  
HETATM    6  C4  UNL     1      -5.190   0.926  -0.115  1.00  0.00           C  
HETATM    7  C5  UNL     1      -6.462   0.528  -0.458  1.00  0.00           C  
HETATM    8  C6  UNL     1      -6.694  -0.104  -1.674  1.00  0.00           C  
HETATM    9  C7  UNL     1      -5.641  -0.324  -2.521  1.00  0.00           C  
HETATM   10  C8  UNL     1      -4.368   0.077  -2.173  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.265  -1.084   1.110  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.101  -2.200   1.307  1.00  0.00           C  
HETATM   13  C11 UNL     1      -0.688  -3.346   1.934  1.00  0.00           C  
HETATM   14  C12 UNL     1       0.594  -3.460   2.413  1.00  0.00           C  
HETATM   15  C13 UNL     1       1.418  -2.393   2.234  1.00  0.00           C  
HETATM   16  C14 UNL     1       1.012  -1.196   1.586  1.00  0.00           C  
HETATM   17  C15 UNL     1       1.982  -0.136   1.457  1.00  0.00           C  
HETATM   18  O3  UNL     1       1.799   0.947   0.927  1.00  0.00           O  
HETATM   19  O4  UNL     1       3.289  -0.311   1.974  1.00  0.00           O  
HETATM   20  C16 UNL     1       4.263   0.727   1.855  1.00  0.00           C  
HETATM   21  C17 UNL     1       4.451   0.979   0.405  1.00  0.00           C  
HETATM   22  C18 UNL     1       4.056   2.139  -0.218  1.00  0.00           C  
HETATM   23  C19 UNL     1       4.254   2.321  -1.588  1.00  0.00           C  
HETATM   24  C20 UNL     1       4.852   1.337  -2.350  1.00  0.00           C  
HETATM   25  C21 UNL     1       5.253   0.166  -1.738  1.00  0.00           C  
HETATM   26  C22 UNL     1       5.052   0.004  -0.394  1.00  0.00           C  
HETATM   27  H1  UNL     1      -2.155   1.345  -1.562  1.00  0.00           H  
HETATM   28  H2  UNL     1      -2.792   2.014   0.013  1.00  0.00           H  
HETATM   29  H3  UNL     1      -5.025   1.415   0.829  1.00  0.00           H  
HETATM   30  H4  UNL     1      -7.304   0.694   0.197  1.00  0.00           H  
HETATM   31  H5  UNL     1      -7.704  -0.412  -1.930  1.00  0.00           H  
HETATM   32  H6  UNL     1      -5.793  -0.821  -3.488  1.00  0.00           H  
HETATM   33  H7  UNL     1      -3.578  -0.124  -2.882  1.00  0.00           H  
HETATM   34  H8  UNL     1      -2.124  -2.096   0.919  1.00  0.00           H  
HETATM   35  H9  UNL     1      -1.357  -4.179   2.066  1.00  0.00           H  
HETATM   36  H10 UNL     1       0.966  -4.344   2.915  1.00  0.00           H  
HETATM   37  H11 UNL     1       2.440  -2.444   2.598  1.00  0.00           H  
HETATM   38  H12 UNL     1       3.842   1.653   2.302  1.00  0.00           H  
HETATM   39  H13 UNL     1       5.171   0.472   2.392  1.00  0.00           H  
HETATM   40  H14 UNL     1       3.590   2.925   0.358  1.00  0.00           H  
HETATM   41  H15 UNL     1       3.921   3.257  -2.018  1.00  0.00           H  
HETATM   42  H16 UNL     1       4.978   1.532  -3.401  1.00  0.00           H  
HETATM   43  H17 UNL     1       5.720  -0.586  -2.369  1.00  0.00           H  
HETATM   44  H18 UNL     1       5.369  -0.913   0.074  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   11
CONECT    3    4
CONECT    4    5   27   28
CONECT    5    6    6   10
CONECT    6    7   29
CONECT    7    8    8   30
CONECT    8    9   31
CONECT    9   10   10   32
CONECT   10   33
CONECT   11   12   12   16
CONECT   12   13   34
CONECT   13   14   14   35
CONECT   14   15   36
CONECT   15   16   16   37
CONECT   16   17
CONECT   17   18   18   19
CONECT   19   20
CONECT   20   21   38   39
CONECT   21   22   22   26
CONECT   22   23   40
CONECT   23   24   24   41
CONECT   24   25   42
CONECT   25   26   26   43
CONECT   26   44
END

HMDB0251168
     RDKit          3D
Dibenzyl phthalate
 44 46  0  0  0  0  0  0  0  0999 V2000
   -0.2340    1.1567    0.1689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7928    0.0859    0.4359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1333    0.0167    0.0147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7422    1.1093   -0.6541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1295    0.7126   -0.9521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1901    0.9261   -0.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4622    0.5285   -0.4581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6938   -0.1041   -1.6744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6409   -0.3237   -2.5210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3679    0.0766   -2.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2647   -1.0841    1.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1006   -2.2002    1.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6882   -3.3457    1.9342 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5941   -3.4602    2.4131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4178   -2.3933    2.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0123   -1.1963    1.5864 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9824   -0.1359    1.4567 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7993    0.9474    0.9274 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2893   -0.3112    1.9740 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2626    0.7269    1.8548 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4505    0.9793    0.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0562    2.1390   -0.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2537    2.3214   -1.5883 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8516    1.3370   -2.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2534    0.1660   -1.7382 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0523    0.0035   -0.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1553    1.3451   -1.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7919    2.0142    0.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0245    1.4145    0.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3045    0.6936    0.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7040   -0.4115   -1.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7930   -0.8208   -3.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5775   -0.1238   -2.8816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1243   -2.0963    0.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3569   -4.1788    2.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -4.3436    2.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4398   -2.4443    2.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8424    1.6532    2.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1710    0.4717    2.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5899    2.9247    0.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9206    3.2571   -2.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9783    1.5318   -3.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7201   -0.5858   -2.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3687   -0.9128    0.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  2 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 10  5  1  0
 16 11  1  0
 26 21  1  0
  4 27  1  0
  4 28  1  0
  6 29  1  0
  7 30  1  0
  8 31  1  0
  9 32  1  0
 10 33  1  0
 12 34  1  0
 13 35  1  0
 14 36  1  0
 15 37  1  0
 20 38  1  0
 20 39  1  0
 22 40  1  0
 23 41  1  0
 24 42  1  0
 25 43  1  0
 26 44  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Dibenzyl phthalic acid	Generator

Chemical Formula

C₂₂H₁₈O₄

Average Molecular Weight

346.382

Monoisotopic Molecular Weight

346.12050906

IUPAC Name

1,2-dibenzyl benzene-1,2-dicarboxylate

Traditional Name

dibenzyl phthalate

CAS Registry Number

Not Available

SMILES

O=C(OCC1=CC=CC=C1)C1=CC=CC=C1C(=O)OCC1=CC=CC=C1

InChI Identifier

InChI=1S/C22H18O4/c23-21(25-15-17-9-3-1-4-10-17)19-13-7-8-14-20(19)22(24)26-16-18-11-5-2-6-12-18/h1-14H,15-16H2

InChI Key

UCVPKAZCQPRWAY-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

Benzyloxycarbonyl
Benzoate ester
Benzoyl
Dicarboxylic acid or derivatives
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

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	4.63	ALOGPS
logP	5.43	ChemAxon
logS	-5.7	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	8	ChemAxon
Refractivity	99.33 m³·mol⁻¹	ChemAxon
Polarizability	37.67 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	180.269	30932474
DeepCCS	[M-H]-	177.911	30932474
DeepCCS	[M-2H]-	212.122	30932474
DeepCCS	[M+Na]+	187.592	30932474
AllCCS	[M+H]+	182.9	32859911
AllCCS	[M+H-H2O]+	179.9	32859911
AllCCS	[M+NH4]+	185.7	32859911
AllCCS	[M+Na]+	186.5	32859911
AllCCS	[M-H]-	183.5	32859911
AllCCS	[M+Na-2H]-	182.6	32859911
AllCCS	[M+HCOO]-	181.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dibenzyl phthalate	O=C(OCC1=CC=CC=C1)C1=CC=CC=C1C(=O)OCC1=CC=CC=C1	3948.8	Standard polar	33892256
Dibenzyl phthalate	O=C(OCC1=CC=CC=C1)C1=CC=CC=C1C(=O)OCC1=CC=CC=C1	2802.3	Standard non polar	33892256
Dibenzyl phthalate	O=C(OCC1=CC=CC=C1)C1=CC=CC=C1C(=O)OCC1=CC=CC=C1	2817.5	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 - Dibenzyl phthalate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9120000000-20baa25d25c48304bbc4	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dibenzyl 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 - Dibenzyl phthalate 10V, Positive-QTOF	splash10-000l-2192000000-56b42a2100531d22dc6c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dibenzyl phthalate 20V, Positive-QTOF	splash10-000l-7971000000-adf2af4623374195c46d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dibenzyl phthalate 40V, Positive-QTOF	splash10-0006-9300000000-78018c600c4f9f3797ce	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dibenzyl phthalate 10V, Negative-QTOF	splash10-0002-0119000000-aa00c1bd3941925997f0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dibenzyl phthalate 20V, Negative-QTOF	splash10-0007-9234000000-c15a309e684adf3936cf	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dibenzyl phthalate 40V, Negative-QTOF	splash10-06vi-9572000000-de36d10eb5fa19f8072c	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

191496

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

220773

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 Dibenzyl phthalate (HMDB0251168)

MOL for HMDB0251168 (Dibenzyl phthalate)

3D MOL for HMDB0251168 (Dibenzyl phthalate)

3D SDF for HMDB0251168 (Dibenzyl phthalate)

3D-SDF for HMDB0251168 (Dibenzyl phthalate)

PDB for HMDB0251168 (Dibenzyl phthalate)

3D PDB for HMDB0251168 (Dibenzyl phthalate)

SMILES for HMDB0251168 (Dibenzyl phthalate)

INCHI for HMDB0251168 (Dibenzyl phthalate)

Structure for HMDB0251168 (Dibenzyl phthalate)

3D Structure for HMDB0251168 (Dibenzyl phthalate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra