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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:47:10 UTC

Update Date

2021-09-26 23:03:25 UTC

HMDB ID

HMDB0251427

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Dioctyl phthalate

Description

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


  Mrv1652304272018532D          

 28 28  0  0  0  0            999 V2000
   -6.6000    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0125    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7750    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6000    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3625    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7750    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5375    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3625    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3000    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3000    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -0.7144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    1.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625    0.7144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 22  2  0  0  0  0
 19 27  1  0  0  0  0
 20 28  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 27  1  0  0  0  0
 24 26  2  0  0  0  0
 24 28  1  0  0  0  0
M  END

HMDB0251427
     RDKit          3D
Dioctyl phthalate
 66 66  0  0  0  0  0  0  0  0999 V2000
   -3.5944   -1.5812    4.5726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5113   -1.7601    3.3793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1601   -0.6972    2.3608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0079   -0.7752    1.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8882   -2.0851    0.4067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4706   -2.3695   -0.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9867   -1.2902   -0.9946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5764   -1.5555   -1.4658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0816   -0.5903   -2.3327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5448   -0.2028   -3.5474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6061   -0.8670   -3.8988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0758    0.7859   -4.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8364    0.9400   -5.6737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4915    1.8569   -6.6319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3774    2.6306   -6.4012 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3729    2.5041   -5.2623 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0151    1.5515   -4.2667 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8512    1.4623   -3.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8736    2.2643   -3.0068 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7408    0.6413   -2.0226 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5599    0.5574   -0.8898 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9640    0.1758   -1.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8877    0.0576   -0.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9973    1.3413    0.6623 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9399    1.2289    1.8545 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4376    0.1756    2.8127 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4231    0.1224    3.9711 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4420    1.4989    4.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6554   -1.1369    4.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0943   -0.9048    5.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4297   -2.5845    5.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3156   -2.7733    2.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5665   -1.7102    3.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3405    0.2959    2.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0783   -0.7702    2.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7440    0.0483    0.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0690   -0.6698    1.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3392   -2.9241    0.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4810   -1.9679   -0.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7636   -2.4066    0.8009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4600   -3.3320   -0.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0073   -0.2896   -0.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6476   -1.3275   -1.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4744   -2.5945   -1.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9356   -1.5228   -0.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7114    0.3238   -5.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0556    1.9888   -7.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1199    3.3586   -7.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2458    3.1089   -5.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6108    1.5176   -0.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1753   -0.2366   -0.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3968    0.8812   -2.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9987   -0.8234   -1.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8965   -0.2913   -0.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4763   -0.7407    0.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0116    1.5955    1.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3507    2.1865    0.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9729    1.0225    1.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9034    2.2395    2.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5036   -0.8150    2.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4186    0.4391    3.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2172   -0.6778    4.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4337    0.0167    3.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0882    2.1884    4.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4040    1.9019    4.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8890    1.3659    5.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 17 12  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  0
  8 45  1  0
 13 46  1  0
 14 47  1  0
 15 48  1  0
 16 49  1  0
 21 50  1  0
 21 51  1  0
 22 52  1  0
 22 53  1  0
 23 54  1  0
 23 55  1  0
 24 56  1  0
 24 57  1  0
 25 58  1  0
 25 59  1  0
 26 60  1  0
 26 61  1  0
 27 62  1  0
 27 63  1  0
 28 64  1  0
 28 65  1  0
 28 66  1  0
M  END


  Mrv1652304272018532D          

 28 28  0  0  0  0            999 V2000
   -6.6000    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0125    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7750    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6000    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3625    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7750    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5375    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3625    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3000    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3000    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -0.7144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    1.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625    0.7144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 22  2  0  0  0  0
 19 27  1  0  0  0  0
 20 28  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 27  1  0  0  0  0
 24 26  2  0  0  0  0
 24 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251427

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C24H38O4/c1-3-5-7-9-11-15-19-27-23(25)21-17-13-14-18-22(21)24(26)28-20-16-12-10-8-6-4-2/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3

> <INCHI_KEY>
MQIUGAXCHLFZKX-UHFFFAOYSA-N

> <FORMULA>
C24H38O4

> <MOLECULAR_WEIGHT>
390.5561

> <EXACT_MASS>
390.277009704

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
49.421799045181814

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
7.76

> <JCHEM_LOGP>
8.18454709333333

> <ALOGPS_LOGS>
-6.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.655620472718268

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
114.66379999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.42e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dioctyl phthalate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251427
     RDKit          3D
Dioctyl phthalate
 66 66  0  0  0  0  0  0  0  0999 V2000
   -3.5944   -1.5812    4.5726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5113   -1.7601    3.3793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1601   -0.6972    2.3608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0079   -0.7752    1.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8882   -2.0851    0.4067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4706   -2.3695   -0.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9867   -1.2902   -0.9946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5764   -1.5555   -1.4658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0816   -0.5903   -2.3327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5448   -0.2028   -3.5474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6061   -0.8670   -3.8988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0758    0.7859   -4.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8364    0.9400   -5.6737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4915    1.8569   -6.6319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3774    2.6306   -6.4012 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3729    2.5041   -5.2623 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0151    1.5515   -4.2667 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8512    1.4623   -3.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8736    2.2643   -3.0068 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7408    0.6413   -2.0226 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5599    0.5574   -0.8898 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9640    0.1758   -1.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8877    0.0576   -0.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9973    1.3413    0.6623 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9399    1.2289    1.8545 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4376    0.1756    2.8127 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4231    0.1224    3.9711 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4420    1.4989    4.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6554   -1.1369    4.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0943   -0.9048    5.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4297   -2.5845    5.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3156   -2.7733    2.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5665   -1.7102    3.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3405    0.2959    2.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0783   -0.7702    2.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7440    0.0483    0.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0690   -0.6698    1.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3392   -2.9241    0.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4810   -1.9679   -0.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7636   -2.4066    0.8009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4600   -3.3320   -0.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0073   -0.2896   -0.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6476   -1.3275   -1.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4744   -2.5945   -1.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9356   -1.5228   -0.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7114    0.3238   -5.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0556    1.9888   -7.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1199    3.3586   -7.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2458    3.1089   -5.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6108    1.5176   -0.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1753   -0.2366   -0.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3968    0.8812   -2.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9987   -0.8234   -1.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8965   -0.2913   -0.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4763   -0.7407    0.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0116    1.5955    1.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3507    2.1865    0.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9729    1.0225    1.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9034    2.2395    2.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5036   -0.8150    2.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4186    0.4391    3.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2172   -0.6778    4.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4337    0.0167    3.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0882    2.1884    4.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4040    1.9019    4.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8890    1.3659    5.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 17 12  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  0
  8 45  1  0
 13 46  1  0
 14 47  1  0
 15 48  1  0
 16 49  1  0
 21 50  1  0
 21 51  1  0
 22 52  1  0
 22 53  1  0
 23 54  1  0
 23 55  1  0
 24 56  1  0
 24 57  1  0
 25 58  1  0
 25 59  1  0
 26 60  1  0
 26 61  1  0
 27 62  1  0
 27 63  1  0
 28 64  1  0
 28 65  1  0
 28 66  1  0
M  END

HEADER    PROTEIN                                 27-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-APR-20         0                                  
HETATM    1  C   UNK     0     -12.320   8.002   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -13.090   6.668   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -10.780   8.002   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -12.320   5.335   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -10.010   6.668   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -10.780   5.335   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.470   6.668   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -10.010   4.001   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -7.700   5.335   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -8.470   4.001   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.160   5.335   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -7.700   2.667   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.770  -1.334   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.390   4.001   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.160   2.667   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.770   1.334   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.850   4.001   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.390   1.334   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.540   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.540   2.667   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.080   0.000   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.770   4.001   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -3.850  -1.334   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -3.080   2.667   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -3.850   1.334   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   15                                                       
CONECT   12   10   16                                                       
CONECT   13   14   17                                                       
CONECT   14   13   18                                                       
CONECT   15   11   19                                                       
CONECT   16   12   20                                                       
CONECT   17   13   21                                                       
CONECT   18   14   22                                                       
CONECT   19   15   27                                                       
CONECT   20   16   28                                                       
CONECT   21   17   22   23                                                  
CONECT   22   18   21   24                                                  
CONECT   23   21   25   27                                                  
CONECT   24   22   26   28                                                  
CONECT   25   23                                                            
CONECT   26   24                                                            
CONECT   27   19   23                                                       
CONECT   28   20   24                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   56    0
END

COMPND    HMDB0251427
HETATM    1  C1  UNL     1      -3.594  -1.581   4.573  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.511  -1.760   3.379  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.160  -0.697   2.361  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.008  -0.775   1.130  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.888  -2.085   0.407  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.471  -2.370  -0.051  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.987  -1.290  -0.995  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.576  -1.555  -1.466  1.00  0.00           C  
HETATM    9  O1  UNL     1      -1.082  -0.590  -2.333  1.00  0.00           O  
HETATM   10  C9  UNL     1      -1.545  -0.203  -3.547  1.00  0.00           C  
HETATM   11  O2  UNL     1      -2.606  -0.867  -3.899  1.00  0.00           O  
HETATM   12  C10 UNL     1      -1.076   0.786  -4.480  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.836   0.940  -5.674  1.00  0.00           C  
HETATM   14  C12 UNL     1      -1.492   1.857  -6.632  1.00  0.00           C  
HETATM   15  C13 UNL     1      -0.377   2.631  -6.401  1.00  0.00           C  
HETATM   16  C14 UNL     1       0.373   2.504  -5.262  1.00  0.00           C  
HETATM   17  C15 UNL     1       0.015   1.551  -4.267  1.00  0.00           C  
HETATM   18  C16 UNL     1       0.851   1.462  -3.095  1.00  0.00           C  
HETATM   19  O3  UNL     1       1.874   2.264  -3.007  1.00  0.00           O  
HETATM   20  O4  UNL     1       0.741   0.641  -2.023  1.00  0.00           O  
HETATM   21  C17 UNL     1       1.560   0.557  -0.890  1.00  0.00           C  
HETATM   22  C18 UNL     1       2.964   0.176  -1.274  1.00  0.00           C  
HETATM   23  C19 UNL     1       3.888   0.058  -0.088  1.00  0.00           C  
HETATM   24  C20 UNL     1       3.997   1.341   0.662  1.00  0.00           C  
HETATM   25  C21 UNL     1       4.940   1.229   1.854  1.00  0.00           C  
HETATM   26  C22 UNL     1       4.438   0.176   2.813  1.00  0.00           C  
HETATM   27  C23 UNL     1       5.423   0.122   3.971  1.00  0.00           C  
HETATM   28  C24 UNL     1       5.442   1.499   4.611  1.00  0.00           C  
HETATM   29  H1  UNL     1      -2.655  -1.137   4.209  1.00  0.00           H  
HETATM   30  H2  UNL     1      -4.094  -0.905   5.292  1.00  0.00           H  
HETATM   31  H3  UNL     1      -3.430  -2.585   5.052  1.00  0.00           H  
HETATM   32  H4  UNL     1      -4.316  -2.773   2.972  1.00  0.00           H  
HETATM   33  H5  UNL     1      -5.566  -1.710   3.692  1.00  0.00           H  
HETATM   34  H6  UNL     1      -4.340   0.296   2.828  1.00  0.00           H  
HETATM   35  H7  UNL     1      -3.078  -0.770   2.150  1.00  0.00           H  
HETATM   36  H8  UNL     1      -4.744   0.048   0.463  1.00  0.00           H  
HETATM   37  H9  UNL     1      -6.069  -0.670   1.437  1.00  0.00           H  
HETATM   38  H10 UNL     1      -5.339  -2.924   0.934  1.00  0.00           H  
HETATM   39  H11 UNL     1      -5.481  -1.968  -0.548  1.00  0.00           H  
HETATM   40  H12 UNL     1      -2.764  -2.407   0.801  1.00  0.00           H  
HETATM   41  H13 UNL     1      -3.460  -3.332  -0.576  1.00  0.00           H  
HETATM   42  H14 UNL     1      -3.007  -0.290  -0.549  1.00  0.00           H  
HETATM   43  H15 UNL     1      -3.648  -1.328  -1.883  1.00  0.00           H  
HETATM   44  H16 UNL     1      -1.474  -2.594  -1.844  1.00  0.00           H  
HETATM   45  H17 UNL     1      -0.936  -1.523  -0.536  1.00  0.00           H  
HETATM   46  H18 UNL     1      -2.711   0.324  -5.842  1.00  0.00           H  
HETATM   47  H19 UNL     1      -2.056   1.989  -7.544  1.00  0.00           H  
HETATM   48  H20 UNL     1      -0.120   3.359  -7.182  1.00  0.00           H  
HETATM   49  H21 UNL     1       1.246   3.109  -5.080  1.00  0.00           H  
HETATM   50  H22 UNL     1       1.611   1.518  -0.330  1.00  0.00           H  
HETATM   51  H23 UNL     1       1.175  -0.237  -0.215  1.00  0.00           H  
HETATM   52  H24 UNL     1       3.397   0.881  -2.003  1.00  0.00           H  
HETATM   53  H25 UNL     1       2.999  -0.823  -1.778  1.00  0.00           H  
HETATM   54  H26 UNL     1       4.897  -0.291  -0.374  1.00  0.00           H  
HETATM   55  H27 UNL     1       3.476  -0.741   0.579  1.00  0.00           H  
HETATM   56  H28 UNL     1       3.012   1.595   1.108  1.00  0.00           H  
HETATM   57  H29 UNL     1       4.351   2.186   0.053  1.00  0.00           H  
HETATM   58  H30 UNL     1       5.973   1.023   1.511  1.00  0.00           H  
HETATM   59  H31 UNL     1       4.903   2.239   2.351  1.00  0.00           H  
HETATM   60  H32 UNL     1       4.504  -0.815   2.326  1.00  0.00           H  
HETATM   61  H33 UNL     1       3.419   0.439   3.157  1.00  0.00           H  
HETATM   62  H34 UNL     1       5.217  -0.678   4.680  1.00  0.00           H  
HETATM   63  H35 UNL     1       6.434   0.017   3.476  1.00  0.00           H  
HETATM   64  H36 UNL     1       6.088   2.188   4.020  1.00  0.00           H  
HETATM   65  H37 UNL     1       4.404   1.902   4.727  1.00  0.00           H  
HETATM   66  H38 UNL     1       5.889   1.366   5.627  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3   32   33
CONECT    3    4   34   35
CONECT    4    5   36   37
CONECT    5    6   38   39
CONECT    6    7   40   41
CONECT    7    8   42   43
CONECT    8    9   44   45
CONECT    9   10
CONECT   10   11   11   12
CONECT   12   13   13   17
CONECT   13   14   46
CONECT   14   15   15   47
CONECT   15   16   48
CONECT   16   17   17   49
CONECT   17   18
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22   50   51
CONECT   22   23   52   53
CONECT   23   24   54   55
CONECT   24   25   56   57
CONECT   25   26   58   59
CONECT   26   27   60   61
CONECT   27   28   62   63
CONECT   28   64   65   66
END

HMDB0251427
     RDKit          3D
Dioctyl phthalate
 66 66  0  0  0  0  0  0  0  0999 V2000
   -3.5944   -1.5812    4.5726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5113   -1.7601    3.3793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1601   -0.6972    2.3608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0079   -0.7752    1.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8882   -2.0851    0.4067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4706   -2.3695   -0.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9867   -1.2902   -0.9946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5764   -1.5555   -1.4658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0816   -0.5903   -2.3327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5448   -0.2028   -3.5474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6061   -0.8670   -3.8988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0758    0.7859   -4.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8364    0.9400   -5.6737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4915    1.8569   -6.6319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3774    2.6306   -6.4012 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3729    2.5041   -5.2623 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0151    1.5515   -4.2667 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8512    1.4623   -3.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8736    2.2643   -3.0068 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7408    0.6413   -2.0226 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5599    0.5574   -0.8898 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9640    0.1758   -1.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8877    0.0576   -0.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9973    1.3413    0.6623 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9399    1.2289    1.8545 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4376    0.1756    2.8127 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4231    0.1224    3.9711 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4420    1.4989    4.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6554   -1.1369    4.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0943   -0.9048    5.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4297   -2.5845    5.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3156   -2.7733    2.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5665   -1.7102    3.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3405    0.2959    2.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0783   -0.7702    2.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7440    0.0483    0.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0690   -0.6698    1.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3392   -2.9241    0.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4810   -1.9679   -0.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7636   -2.4066    0.8009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4600   -3.3320   -0.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0073   -0.2896   -0.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6476   -1.3275   -1.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4744   -2.5945   -1.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9356   -1.5228   -0.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7114    0.3238   -5.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0556    1.9888   -7.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1199    3.3586   -7.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2458    3.1089   -5.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6108    1.5176   -0.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1753   -0.2366   -0.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3968    0.8812   -2.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9987   -0.8234   -1.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8965   -0.2913   -0.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4763   -0.7407    0.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0116    1.5955    1.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3507    2.1865    0.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9729    1.0225    1.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9034    2.2395    2.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5036   -0.8150    2.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4186    0.4391    3.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2172   -0.6778    4.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4337    0.0167    3.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0882    2.1884    4.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4040    1.9019    4.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8890    1.3659    5.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
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 17 12  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
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  3 35  1  0
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 28 64  1  0
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 28 66  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Bis(N-octyl) phthalate	Kegg
Dioctyl 1,2-benzenedicarboxylate	Kegg
Bis(N-octyl) phthalic acid	Generator
Dioctyl 1,2-benzenedicarboxylic acid	Generator
Dioctyl phthalic acid	Generator
Phthalate, dioctyl	MeSH
Phthalate, diethylhexyl	MeSH
Di-2-ethylhexylphthalate	MeSH
Bis(2-ethylhexyl)phthalate	MeSH
Di(2-ethylhexyl)phthalate	MeSH
DEHP	MeSH
Di 2 ethylhexylphthalate	MeSH
Diethylhexyl phthalate	MeSH
Di(N-octyl) phthalic acid	Generator

Chemical Formula

C₂₄H₃₈O₄

Average Molecular Weight

390.5561

Monoisotopic Molecular Weight

390.277009704

IUPAC Name

1,2-dioctyl benzene-1,2-dicarboxylate

Traditional Name

dioctyl phthalate

CAS Registry Number

Not Available

SMILES

CCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCC

InChI Identifier

InChI=1S/C24H38O4/c1-3-5-7-9-11-15-19-27-23(25)21-17-13-14-18-22(21)24(26)28-20-16-12-10-8-6-4-2/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3

InChI Key

MQIUGAXCHLFZKX-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:34679 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Cellular substructure

Membrane (HMDB: HMDB0251427)

Kohlrabi (FooDB: FOOD00033)

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	7.76	ALOGPS
logP	8.18	ChemAxon
logS	-6.9	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	18	ChemAxon
Refractivity	114.66 m³·mol⁻¹	ChemAxon
Polarizability	49.42 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	203.345	30932474
DeepCCS	[M-H]-	200.987	30932474
DeepCCS	[M-2H]-	233.872	30932474
DeepCCS	[M+Na]+	209.439	30932474
AllCCS	[M+H]+	200.6	32859911
AllCCS	[M+H-H2O]+	198.6	32859911
AllCCS	[M+NH4]+	202.4	32859911
AllCCS	[M+Na]+	202.9	32859911
AllCCS	[M-H]-	192.9	32859911
AllCCS	[M+Na-2H]-	194.5	32859911
AllCCS	[M+HCOO]-	196.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dioctyl phthalate	CCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCC	3667.6	Standard polar	33892256
Dioctyl phthalate	CCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCC	2716.1	Standard non polar	33892256
Dioctyl phthalate	CCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCC	2874.6	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 - Dioctyl phthalate GC-MS (Non-derivatized) - 70eV, Positive	splash10-03e9-8972000000-5a8ecf0088a627f42da0	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dioctyl phthalate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0002-5910000000-06ec4da7fbd2cda38bc0	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 - Dioctyl phthalate LC-ESI-QFT , positive-QTOF	splash10-0002-1900000000-9fb6b4325e699a139e0a	2020-07-21	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dioctyl phthalate LC-ESI-QTOF 35V, positive-QTOF	splash10-0002-1900000000-7f7c28506e01f823a862	2020-07-21	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dioctyl phthalate LC-ESI-QTOF 10V, positive-QTOF	splash10-03dm-0695000000-e99f47f201a13a40b1f7	2020-07-21	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dioctyl phthalate LC-ESI-QTOF 20V, positive-QTOF	splash10-0002-0900000000-c6b9df5b2ccfb027d2e7	2020-07-21	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dioctyl phthalate LC-ESI-QTOF 40V, positive-QTOF	splash10-0002-1900000000-189af9ebde1fa2a63bbb	2020-07-21	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dioctyl phthalate n/a 39V, positive-QTOF	splash10-00mk-0940000000-c497796373d4621cef32	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dioctyl phthalate n/a 27V, positive-QTOF	splash10-0002-0920000000-7b595b4b420c49195e5f	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dioctyl phthalate n/a 27V, positive-QTOF	splash10-0udi-0109000000-a1cc0d131cb45cdb5da5	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dioctyl phthalate QqQ 1V, positive-QTOF	splash10-0006-0009000000-8f771fd98c406d48ea05	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dioctyl phthalate QqQ 2V, positive-QTOF	splash10-0006-0009000000-7980d3a8e284191d4114	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dioctyl phthalate QqQ 3V, positive-QTOF	splash10-0006-0009000000-13e55575d97403874b13	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dioctyl phthalate QqQ 4V, positive-QTOF	splash10-0006-0109000000-26a4c9c86313a465e01b	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dioctyl phthalate QqQ 5V, positive-QTOF	splash10-0006-0219000000-2ebc75da8abc7ef0d7db	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dioctyl phthalate QqQ 6V, positive-QTOF	splash10-0006-0529000000-2384ab77d02e03f31789	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dioctyl phthalate QqQ 7V, positive-QTOF	splash10-01oy-0935000000-266187a492dfd4e879b2	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dioctyl phthalate QqQ 8V, positive-QTOF	splash10-01ow-0922000000-72c6d82d5a21a25e73b5	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dioctyl phthalate QqQ 9V, positive-QTOF	splash10-01ot-0910000000-e8ec512e9a495a136bef	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dioctyl phthalate QqQ 10V, positive-QTOF	splash10-0292-1910000000-83c7fb949679846346d9	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dioctyl phthalate QqQ 11V, positive-QTOF	splash10-00kb-1900000000-a83f8e32cd1cff4d2757	2020-07-22	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dioctyl phthalate 10V, Positive-QTOF	splash10-01ox-0339000000-01cb26c1b4d0ce8f2298	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dioctyl phthalate 20V, Positive-QTOF	splash10-03di-4932000000-7be96c0f73af9bf207a0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dioctyl phthalate 40V, Positive-QTOF	splash10-03dl-9600000000-0b98763c4b9ac3814a83	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dioctyl phthalate 10V, Negative-QTOF	splash10-000i-0139000000-c8348cc26c6fdd13ff9b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dioctyl phthalate 20V, Negative-QTOF	splash10-004r-0592000000-0ca1afb6532b1a5077a8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dioctyl phthalate 40V, Negative-QTOF	splash10-02os-1910000000-175224683dd2f0783f28	2016-08-03	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

FDB004316

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C14227

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Bis(2-ethylhexyl) phthalate

METLIN ID

Not Available

PubChem Compound

8346

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 Dioctyl phthalate (HMDB0251427)

MOL for HMDB0251427 (Dioctyl phthalate)

3D MOL for HMDB0251427 (Dioctyl phthalate)

3D SDF for HMDB0251427 (Dioctyl phthalate)

3D-SDF for HMDB0251427 (Dioctyl phthalate)

PDB for HMDB0251427 (Dioctyl phthalate)

3D PDB for HMDB0251427 (Dioctyl phthalate)

SMILES for HMDB0251427 (Dioctyl phthalate)

INCHI for HMDB0251427 (Dioctyl phthalate)

Structure for HMDB0251427 (Dioctyl phthalate)

3D Structure for HMDB0251427 (Dioctyl phthalate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra