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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:32:37 UTC

Update Date

2021-09-26 23:03:05 UTC

HMDB ID

HMDB0251213

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Dicyclohexyl phthalate

Description

Dicyclohexyl 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 very few articles have been published on Dicyclohexyl phthalate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Dicyclohexyl phthalate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Dicyclohexyl 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

HMDB0251213
     RDKit          3D
Dicyclohexyl phthalate
 50 52  0  0  0  0  0  0  0  0999 V2000
    1.2337   -0.8992    0.0377 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4210    0.3187   -0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8203    0.6170   -0.0980 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8062   -0.3636   -0.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6578   -0.2200    1.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    0.2304    0.8139 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7728   -0.7038   -0.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8139   -1.3101   -1.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6374   -0.3529   -1.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4722    1.4092    0.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0279    2.7159   -0.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1957    3.8036   -0.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1734    3.6230    0.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6997    2.3546    0.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8555    1.2212    0.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4958   -0.0585    0.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9753   -1.1836    0.1764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9161   -0.1456    0.2612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6131   -1.3480    0.3359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4716   -1.4641    1.5742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4814   -0.3316    1.6583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3760   -0.4246    0.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9733   -1.4817   -0.5170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5161   -1.4494   -0.8698 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3272   -1.3642   -0.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2210    0.5108    1.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7238   -1.1843    1.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6218    0.1887    1.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0827    1.2800    0.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5023   -0.0797   -0.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3441   -1.4895    0.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2795   -1.4653   -2.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4498   -2.2866   -0.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0878    0.6233   -1.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0706   -0.7916   -2.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0921    2.8646   -0.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6578    4.7906   -0.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7880    4.5172    0.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7705    2.2006    0.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9562   -2.2461    0.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0584   -2.3998    1.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8720   -1.5454    2.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9300    0.6318    1.7257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0546   -0.5083    2.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4691    0.5835    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4166   -0.6828    0.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5353   -1.2607   -1.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3177   -2.4812   -0.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3563   -0.5930   -1.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3091   -2.3694   -1.4761 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  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  2 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
  9  4  1  0
 15 10  1  0
 24 19  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 11 36  1  0
 12 37  1  0
 13 38  1  0
 14 39  1  0
 19 40  1  0
 20 41  1  0
 20 42  1  0
 21 43  1  0
 21 44  1  0
 22 45  1  0
 22 46  1  0
 23 47  1  0
 23 48  1  0
 24 49  1  0
 24 50  1  0
M  END


  Mrv0541 02241205452D          

 24 26  0  0  0  0            999 V2000
    6.4302   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    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
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    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
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251213

> <DATABASE_NAME>
hmdb

> <SMILES>
O=C(OC1CCCCC1)C1=CC=CC=C1C(=O)OC1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C20H26O4/c21-19(23-15-9-3-1-4-10-15)17-13-7-8-14-18(17)20(22)24-16-11-5-2-6-12-16/h7-8,13-16H,1-6,9-12H2

> <INCHI_KEY>
VOWAEIGWURALJQ-UHFFFAOYSA-N

> <FORMULA>
C20H26O4

> <MOLECULAR_WEIGHT>
330.418

> <EXACT_MASS>
330.18310932

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
36.737073852974675

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
5.01

> <JCHEM_LOGP>
5.578740807333334

> <ALOGPS_LOGS>
-5.48

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.66321307085126

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
92.137

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.09e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dicyclohexyl phthalate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251213
     RDKit          3D
Dicyclohexyl phthalate
 50 52  0  0  0  0  0  0  0  0999 V2000
    1.2337   -0.8992    0.0377 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4210    0.3187   -0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8203    0.6170   -0.0980 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8062   -0.3636   -0.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6578   -0.2200    1.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    0.2304    0.8139 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7728   -0.7038   -0.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8139   -1.3101   -1.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6374   -0.3529   -1.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4722    1.4092    0.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0279    2.7159   -0.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1957    3.8036   -0.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1734    3.6230    0.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6997    2.3546    0.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8555    1.2212    0.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4958   -0.0585    0.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9753   -1.1836    0.1764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9161   -0.1456    0.2612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6131   -1.3480    0.3359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4716   -1.4641    1.5742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4814   -0.3316    1.6583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3760   -0.4246    0.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9733   -1.4817   -0.5170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5161   -1.4494   -0.8698 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3272   -1.3642   -0.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2210    0.5108    1.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7238   -1.1843    1.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6218    0.1887    1.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0827    1.2800    0.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5023   -0.0797   -0.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3441   -1.4895    0.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2795   -1.4653   -2.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4498   -2.2866   -0.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0878    0.6233   -1.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0706   -0.7916   -2.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0921    2.8646   -0.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6578    4.7906   -0.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7880    4.5172    0.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7705    2.2006    0.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9562   -2.2461    0.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0584   -2.3998    1.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8720   -1.5454    2.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9300    0.6318    1.7257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0546   -0.5083    2.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4691    0.5835    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4166   -0.6828    0.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5353   -1.2607   -1.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3177   -2.4812   -0.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3563   -0.5930   -1.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3091   -2.3694   -1.4761 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  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  2 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
  9  4  1  0
 15 10  1  0
 24 19  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 11 36  1  0
 12 37  1  0
 13 38  1  0
 14 39  1  0
 19 40  1  0
 20 41  1  0
 20 42  1  0
 21 43  1  0
 21 44  1  0
 22 45  1  0
 22 46  1  0
 23 47  1  0
 23 48  1  0
 24 49  1  0
 24 50  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0      12.003  -0.770   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      13.337   0.000   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      14.671   2.310   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      16.004   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      17.338   2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      18.672   1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      18.672   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      17.338  -0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      16.004   0.000   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   10                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    4                                                       
CONECT   10    2   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   10   16                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   19                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   52    0
END

COMPND    HMDB0251213
HETATM    1  O1  UNL     1       1.234  -0.899   0.038  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.421   0.319  -0.007  1.00  0.00           C  
HETATM    3  O2  UNL     1       2.820   0.617  -0.098  1.00  0.00           O  
HETATM    4  C2  UNL     1       3.806  -0.364  -0.129  1.00  0.00           C  
HETATM    5  C3  UNL     1       4.658  -0.220   1.104  1.00  0.00           C  
HETATM    6  C4  UNL     1       6.062   0.230   0.814  1.00  0.00           C  
HETATM    7  C5  UNL     1       6.773  -0.704  -0.141  1.00  0.00           C  
HETATM    8  C6  UNL     1       5.814  -1.310  -1.144  1.00  0.00           C  
HETATM    9  C7  UNL     1       4.637  -0.353  -1.385  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.472   1.409   0.018  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.028   2.716  -0.051  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.196   3.804  -0.032  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.173   3.623   0.053  1.00  0.00           C  
HETATM   14  C12 UNL     1      -1.700   2.355   0.120  1.00  0.00           C  
HETATM   15  C13 UNL     1      -0.856   1.221   0.102  1.00  0.00           C  
HETATM   16  C14 UNL     1      -1.496  -0.058   0.175  1.00  0.00           C  
HETATM   17  O3  UNL     1      -0.975  -1.184   0.176  1.00  0.00           O  
HETATM   18  O4  UNL     1      -2.916  -0.146   0.261  1.00  0.00           O  
HETATM   19  C15 UNL     1      -3.613  -1.348   0.336  1.00  0.00           C  
HETATM   20  C16 UNL     1      -4.472  -1.464   1.574  1.00  0.00           C  
HETATM   21  C17 UNL     1      -5.481  -0.332   1.658  1.00  0.00           C  
HETATM   22  C18 UNL     1      -6.376  -0.425   0.465  1.00  0.00           C  
HETATM   23  C19 UNL     1      -5.973  -1.482  -0.517  1.00  0.00           C  
HETATM   24  C20 UNL     1      -4.516  -1.449  -0.870  1.00  0.00           C  
HETATM   25  H1  UNL     1       3.327  -1.364  -0.073  1.00  0.00           H  
HETATM   26  H2  UNL     1       4.221   0.511   1.817  1.00  0.00           H  
HETATM   27  H3  UNL     1       4.724  -1.184   1.688  1.00  0.00           H  
HETATM   28  H4  UNL     1       6.622   0.189   1.771  1.00  0.00           H  
HETATM   29  H5  UNL     1       6.083   1.280   0.468  1.00  0.00           H  
HETATM   30  H6  UNL     1       7.502  -0.080  -0.726  1.00  0.00           H  
HETATM   31  H7  UNL     1       7.344  -1.490   0.357  1.00  0.00           H  
HETATM   32  H8  UNL     1       6.279  -1.465  -2.140  1.00  0.00           H  
HETATM   33  H9  UNL     1       5.450  -2.287  -0.755  1.00  0.00           H  
HETATM   34  H10 UNL     1       5.088   0.623  -1.612  1.00  0.00           H  
HETATM   35  H11 UNL     1       4.071  -0.792  -2.227  1.00  0.00           H  
HETATM   36  H12 UNL     1       2.092   2.865  -0.118  1.00  0.00           H  
HETATM   37  H13 UNL     1       0.658   4.791  -0.087  1.00  0.00           H  
HETATM   38  H14 UNL     1      -1.788   4.517   0.064  1.00  0.00           H  
HETATM   39  H15 UNL     1      -2.771   2.201   0.187  1.00  0.00           H  
HETATM   40  H16 UNL     1      -2.956  -2.246   0.323  1.00  0.00           H  
HETATM   41  H17 UNL     1      -5.058  -2.400   1.469  1.00  0.00           H  
HETATM   42  H18 UNL     1      -3.872  -1.545   2.500  1.00  0.00           H  
HETATM   43  H19 UNL     1      -4.930   0.632   1.726  1.00  0.00           H  
HETATM   44  H20 UNL     1      -6.055  -0.508   2.603  1.00  0.00           H  
HETATM   45  H21 UNL     1      -6.469   0.584   0.001  1.00  0.00           H  
HETATM   46  H22 UNL     1      -7.417  -0.683   0.812  1.00  0.00           H  
HETATM   47  H23 UNL     1      -6.535  -1.261  -1.471  1.00  0.00           H  
HETATM   48  H24 UNL     1      -6.318  -2.481  -0.191  1.00  0.00           H  
HETATM   49  H25 UNL     1      -4.356  -0.593  -1.577  1.00  0.00           H  
HETATM   50  H26 UNL     1      -4.309  -2.369  -1.476  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   10
CONECT    3    4
CONECT    4    5    9   25
CONECT    5    6   26   27
CONECT    6    7   28   29
CONECT    7    8   30   31
CONECT    8    9   32   33
CONECT    9   34   35
CONECT   10   11   11   15
CONECT   11   12   36
CONECT   12   13   13   37
CONECT   13   14   38
CONECT   14   15   15   39
CONECT   15   16
CONECT   16   17   17   18
CONECT   18   19
CONECT   19   20   24   40
CONECT   20   21   41   42
CONECT   21   22   43   44
CONECT   22   23   45   46
CONECT   23   24   47   48
CONECT   24   49   50
END

HMDB0251213
     RDKit          3D
Dicyclohexyl phthalate
 50 52  0  0  0  0  0  0  0  0999 V2000
    1.2337   -0.8992    0.0377 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4210    0.3187   -0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8203    0.6170   -0.0980 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8062   -0.3636   -0.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6578   -0.2200    1.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    0.2304    0.8139 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7728   -0.7038   -0.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8139   -1.3101   -1.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6374   -0.3529   -1.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4722    1.4092    0.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0279    2.7159   -0.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1957    3.8036   -0.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1734    3.6230    0.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6997    2.3546    0.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8555    1.2212    0.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4958   -0.0585    0.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9753   -1.1836    0.1764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9161   -0.1456    0.2612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6131   -1.3480    0.3359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4716   -1.4641    1.5742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4814   -0.3316    1.6583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3760   -0.4246    0.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9733   -1.4817   -0.5170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5161   -1.4494   -0.8698 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3272   -1.3642   -0.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2210    0.5108    1.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7238   -1.1843    1.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6218    0.1887    1.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0827    1.2800    0.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5023   -0.0797   -0.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3441   -1.4895    0.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2795   -1.4653   -2.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4498   -2.2866   -0.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0878    0.6233   -1.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0706   -0.7916   -2.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0921    2.8646   -0.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6578    4.7906   -0.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7880    4.5172    0.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7705    2.2006    0.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9562   -2.2461    0.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0584   -2.3998    1.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8720   -1.5454    2.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9300    0.6318    1.7257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0546   -0.5083    2.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4691    0.5835    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4166   -0.6828    0.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5353   -1.2607   -1.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3177   -2.4812   -0.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3563   -0.5930   -1.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3091   -2.3694   -1.4761 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  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  2 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
  9  4  1  0
 15 10  1  0
 24 19  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 11 36  1  0
 12 37  1  0
 13 38  1  0
 14 39  1  0
 19 40  1  0
 20 41  1  0
 20 42  1  0
 21 43  1  0
 21 44  1  0
 22 45  1  0
 22 46  1  0
 23 47  1  0
 23 48  1  0
 24 49  1  0
 24 50  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Dicyclohexyl phthalic acid	Generator

Chemical Formula

C₂₀H₂₆O₄

Average Molecular Weight

330.418

Monoisotopic Molecular Weight

330.18310932

IUPAC Name

1,2-dicyclohexyl benzene-1,2-dicarboxylate

Traditional Name

dicyclohexyl phthalate

CAS Registry Number

Not Available

SMILES

O=C(OC1CCCCC1)C1=CC=CC=C1C(=O)OC1CCCCC1

InChI Identifier

InChI=1S/C20H26O4/c21-19(23-15-9-3-1-4-10-15)17-13-7-8-14-18(17)20(22)24-16-11-5-2-6-12-16/h7-8,13-16H,1-6,9-12H2

InChI Key

VOWAEIGWURALJQ-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
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

2-hydroxyisophthalic acid (CHEBI:34693 )
Phthalates (C14529 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Cellular substructure

Membrane (HMDB: HMDB0251213)

Source

Exogenous

Exogenous (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	5.01	ALOGPS
logP	5.58	ChemAxon
logS	-5.5	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	6	ChemAxon
Refractivity	92.14 m³·mol⁻¹	ChemAxon
Polarizability	36.74 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]+	180.752	30932474
DeepCCS	[M-H]-	178.395	30932474
DeepCCS	[M-2H]-	211.52	30932474
DeepCCS	[M+Na]+	186.846	30932474
AllCCS	[M+H]+	180.8	32859911
AllCCS	[M+H-H2O]+	178.0	32859911
AllCCS	[M+NH4]+	183.4	32859911
AllCCS	[M+Na]+	184.1	32859911
AllCCS	[M-H]-	178.8	32859911
AllCCS	[M+Na-2H]-	178.9	32859911
AllCCS	[M+HCOO]-	179.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dicyclohexyl phthalate	O=C(OC1CCCCC1)C1=CC=CC=C1C(=O)OC1CCCCC1	3131.7	Standard polar	33892256
Dicyclohexyl phthalate	O=C(OC1CCCCC1)C1=CC=CC=C1C(=O)OC1CCCCC1	2457.8	Standard non polar	33892256
Dicyclohexyl phthalate	O=C(OC1CCCCC1)C1=CC=CC=C1C(=O)OC1CCCCC1	2538.5	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 - Dicyclohexyl phthalate GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-9130000000-bf0948298eaf003c4b85	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dicyclohexyl phthalate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0002-4900000000-a0f78df766b297c29260	2014-09-20	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dicyclohexyl phthalate 45V, Positive-QTOF	splash10-0002-0900000000-6292662bbf9b60a81a1f	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dicyclohexyl phthalate 30V, Positive-QTOF	splash10-0002-0900000000-2cfad1f4af158b70d42b	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dicyclohexyl phthalate 50V, Positive-QTOF	splash10-0002-0900000000-b282160570c579fdfe29	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dicyclohexyl phthalate 15V, Positive-QTOF	splash10-014j-0900000000-485433678a4139d43b45	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dicyclohexyl phthalate 20V, Positive-QTOF	splash10-00kb-0900000000-1571f7fd0d316e936cd1	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dicyclohexyl phthalate 10V, Positive-QTOF	splash10-00kb-0961000000-c88d62b294acffd6dcb1	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dicyclohexyl phthalate 30V, Positive-QTOF	splash10-0002-0900000000-2efae9c6305335252bfa	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dicyclohexyl phthalate 40V, Positive-QTOF	splash10-0002-0900000000-1a9c5667074c58fd3aea	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dicyclohexyl phthalate 45V, Negative-QTOF	splash10-000i-0900000000-dc2329b6e9627b0ab41e	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dicyclohexyl phthalate 60V, Negative-QTOF	splash10-000i-0900000000-0e9e05d84dece9c4fcf4	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dicyclohexyl phthalate 90V, Negative-QTOF	splash10-0592-1900000000-5dde58db5f1d07da7958	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dicyclohexyl phthalate 15V, Negative-QTOF	splash10-004i-0009000000-d6f710e95c96144c9293	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dicyclohexyl phthalate 30V, Negative-QTOF	splash10-004r-0908000000-2feeaa694888a4f85bc6	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dicyclohexyl phthalate 75V, Negative-QTOF	splash10-059b-1900000000-1bcdee72e6811fa5577a	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dicyclohexyl phthalate 90V, Positive-QTOF	splash10-006t-2900000000-7fd656f0fb35208fe09e	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dicyclohexyl phthalate 35V, Positive-QTOF	splash10-0002-0900000000-65d03365935b622d1c5a	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dicyclohexyl phthalate 60V, Positive-QTOF	splash10-0002-0900000000-7d99b84ee48e55ce76c7	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dicyclohexyl phthalate 75V, Positive-QTOF	splash10-0002-0900000000-5b09efcb9bfbcd703743	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dicyclohexyl phthalate 10V, Positive-QTOF	splash10-001i-4049000000-19a242cdddec79ba89d4	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dicyclohexyl phthalate 20V, Positive-QTOF	splash10-001i-9252000000-827bb993f2bceb843e28	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dicyclohexyl phthalate 40V, Positive-QTOF	splash10-0536-9200000000-85eeb6af0b4b3ace20c3	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dicyclohexyl phthalate 10V, Negative-QTOF	splash10-004i-2019000000-b1267d2f456e3940f8d8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dicyclohexyl phthalate 20V, Negative-QTOF	splash10-004j-6289000000-9268ea958926bcb137a8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dicyclohexyl phthalate 40V, Negative-QTOF	splash10-0002-9210000000-911ce1d58439498b5221	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dicyclohexyl phthalate 10V, Positive-QTOF	splash10-001i-1295000000-0cb0458e63126d3c03d4	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View

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

6519

KEGG Compound ID

C14529

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

rw1061401

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 Dicyclohexyl phthalate (HMDB0251213)

MOL for HMDB0251213 (Dicyclohexyl phthalate)

3D MOL for HMDB0251213 (Dicyclohexyl phthalate)

3D SDF for HMDB0251213 (Dicyclohexyl phthalate)

3D-SDF for HMDB0251213 (Dicyclohexyl phthalate)

PDB for HMDB0251213 (Dicyclohexyl phthalate)

3D PDB for HMDB0251213 (Dicyclohexyl phthalate)

SMILES for HMDB0251213 (Dicyclohexyl phthalate)

INCHI for HMDB0251213 (Dicyclohexyl phthalate)

Structure for HMDB0251213 (Dicyclohexyl phthalate)

3D Structure for HMDB0251213 (Dicyclohexyl phthalate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra