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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 03:44:54 UTC

Update Date

2021-09-26 22:59:58 UTC

HMDB ID

HMDB0249243

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Bis(2-ethylhexyl) phthalate

Description

Di(2-ethylhexyl)phthalate, also known as DEHP or di-iso-octyl phthalate, belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. Di(2-ethylhexyl)phthalate is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Di(2-ethylhexyl)phthalate is formally rated as a possible carcinogen (by IARC 2B) and is also a potentially toxic compound. Based on a literature review a significant number of articles have been published on Di(2-ethylhexyl)phthalate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Bis(2-ethylhexyl) phthalate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Bis(2-ethylhexyl) 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


  Mrv0541 02241204162D          

 28 28  0  0  0  0            999 V2000
   -3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -3.3000    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
   -1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    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
   -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
   -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
    0.7145   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -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
    5.7158   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 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
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 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
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END

HMDB0249243
     RDKit          3D
Bis(2-ethylhexyl) phthalate
 66 66  0  0  0  0  0  0  0  0999 V2000
   -7.5511   -1.2901    1.3100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3885   -0.5227    0.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6772   -1.3183   -1.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3188   -1.7830   -0.7682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1992   -0.8646   -0.5443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1972    0.0850    0.5804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2846   -0.6493    1.9128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8561   -0.0788   -1.8254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7949    0.7962   -1.5915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4882    0.4337   -1.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3096   -0.7894   -1.1377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5012    1.4768   -1.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9400    2.8080   -1.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0729    3.8474   -0.9980 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2434    3.6439   -0.6497 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6739    2.3520   -0.4905 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7984    1.2622   -0.6768 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3171   -0.0806   -0.4956 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7373   -1.1666   -0.6091 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6921   -0.1977   -0.1336 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2225   -1.4885    0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7288   -1.3197    0.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2746   -0.5857   -0.7900 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0329   -1.4682   -2.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7425   -0.4384    1.6178 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9822   -0.0856    2.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0718    0.6292    1.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6538    1.9643    1.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5726   -1.7269    1.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7629   -2.0572    1.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4551   -0.5717    2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0140    0.4699    0.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4668   -0.3414   -0.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7995   -0.8435   -2.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3258   -2.2522   -1.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3573   -2.5641    0.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0160   -2.4315   -1.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2838   -1.5285   -0.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8060    0.9797    0.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1256    0.5111    0.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4069   -1.7480    1.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1159   -0.3075    2.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3647   -0.5516    2.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6174   -0.8268   -2.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7120    0.5370   -2.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9798    2.9546   -1.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4437    4.8740   -1.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8757    4.4942   -0.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6796    2.1365   -0.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1515   -2.0706   -0.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6990   -2.0637    0.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1074   -2.3301    0.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6609    0.3253   -0.9426 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3156   -0.2927   -0.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678   -1.2021   -2.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0721   -2.5472   -1.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8303   -1.1909   -2.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0807   -0.9566    2.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1139    0.4795    1.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6907    0.5808    3.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3909   -0.9968    2.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7370    0.0655    0.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7937    0.9360    2.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3689    2.1819    0.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7723    2.7769    1.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6257    1.9272    0.5947 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
  5  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
 22 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
  6 39  1  0
  6 40  1  0
  7 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
 23 53  1  0
 23 54  1  0
 24 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


  Mrv0541 02241204162D          

 28 28  0  0  0  0            999 V2000
   -3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -3.3000    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
   -1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    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
   -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
   -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
    0.7145   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -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
    5.7158   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 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
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 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
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249243

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OCC(CC)CCCC

> <INCHI_IDENTIFIER>
InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3

> <INCHI_KEY>
BJQHLKABXJIVAM-UHFFFAOYSA-N

> <FORMULA>
C24H38O4

> <MOLECULAR_WEIGHT>
390.5561

> <EXACT_MASS>
390.277009704

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
46.55802920526853

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
7.07

> <JCHEM_LOGP>
8.025355415999998

> <ALOGPS_LOGS>
-6.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.656156825612498

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
114.405

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.08e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
etalon

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249243
     RDKit          3D
Bis(2-ethylhexyl) phthalate
 66 66  0  0  0  0  0  0  0  0999 V2000
   -7.5511   -1.2901    1.3100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3885   -0.5227    0.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6772   -1.3183   -1.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3188   -1.7830   -0.7682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1992   -0.8646   -0.5443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1972    0.0850    0.5804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2846   -0.6493    1.9128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8561   -0.0788   -1.8254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7949    0.7962   -1.5915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4882    0.4337   -1.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3096   -0.7894   -1.1377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5012    1.4768   -1.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9400    2.8080   -1.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0729    3.8474   -0.9980 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2434    3.6439   -0.6497 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6739    2.3520   -0.4905 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7984    1.2622   -0.6768 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3171   -0.0806   -0.4956 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7373   -1.1666   -0.6091 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6921   -0.1977   -0.1336 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2225   -1.4885    0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7288   -1.3197    0.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2746   -0.5857   -0.7900 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0329   -1.4682   -2.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7425   -0.4384    1.6178 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9822   -0.0856    2.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0718    0.6292    1.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6538    1.9643    1.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5726   -1.7269    1.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7629   -2.0572    1.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4551   -0.5717    2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0140    0.4699    0.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4668   -0.3414   -0.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7995   -0.8435   -2.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3258   -2.2522   -1.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3573   -2.5641    0.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0160   -2.4315   -1.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2838   -1.5285   -0.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8060    0.9797    0.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1256    0.5111    0.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4069   -1.7480    1.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1159   -0.3075    2.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3647   -0.5516    2.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6174   -0.8268   -2.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7120    0.5370   -2.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9798    2.9546   -1.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4437    4.8740   -1.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8757    4.4942   -0.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6796    2.1365   -0.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1515   -2.0706   -0.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6990   -2.0637    0.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1074   -2.3301    0.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6609    0.3253   -0.9426 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3156   -0.2927   -0.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678   -1.2021   -2.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0721   -2.5472   -1.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8303   -1.1909   -2.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0807   -0.9566    2.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1139    0.4795    1.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6907    0.5808    3.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3909   -0.9968    2.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7370    0.0655    0.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7937    0.9360    2.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3689    2.1819    0.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7723    2.7769    1.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6257    1.9272    0.5947 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
  5  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
 22 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
  6 39  1  0
  6 40  1  0
  7 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
 23 53  1  0
 23 54  1  0
 24 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                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -6.668 -11.550   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.335 -10.780   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001  -8.470   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.335  -6.160   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667  -6.160   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.334  -3.850   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667  -1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334   0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000  -1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.334  -3.850   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       2.667  -1.540   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.335  -1.540   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.668   0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.002  -1.540   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.669  -1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    5    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   12   18                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   25                                                  
CONECT   23   22   24                                                       
CONECT   24   23                                                            
CONECT   25   22   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   56    0
END

COMPND    HMDB0249243
HETATM    1  C1  UNL     1      -7.551  -1.290   1.310  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.388  -0.523   0.025  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.677  -1.318  -1.030  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.319  -1.783  -0.768  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.199  -0.865  -0.544  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.197   0.085   0.580  1.00  0.00           C  
HETATM    7  C7  UNL     1      -4.285  -0.649   1.913  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.856  -0.079  -1.825  1.00  0.00           C  
HETATM    9  O1  UNL     1      -2.795   0.796  -1.592  1.00  0.00           O  
HETATM   10  C9  UNL     1      -1.488   0.434  -1.235  1.00  0.00           C  
HETATM   11  O2  UNL     1      -1.310  -0.789  -1.138  1.00  0.00           O  
HETATM   12  C10 UNL     1      -0.501   1.477  -1.021  1.00  0.00           C  
HETATM   13  C11 UNL     1      -0.940   2.808  -1.184  1.00  0.00           C  
HETATM   14  C12 UNL     1      -0.073   3.847  -0.998  1.00  0.00           C  
HETATM   15  C13 UNL     1       1.243   3.644  -0.650  1.00  0.00           C  
HETATM   16  C14 UNL     1       1.674   2.352  -0.490  1.00  0.00           C  
HETATM   17  C15 UNL     1       0.798   1.262  -0.677  1.00  0.00           C  
HETATM   18  C16 UNL     1       1.317  -0.081  -0.496  1.00  0.00           C  
HETATM   19  O3  UNL     1       0.737  -1.167  -0.609  1.00  0.00           O  
HETATM   20  O4  UNL     1       2.692  -0.198  -0.134  1.00  0.00           O  
HETATM   21  C17 UNL     1       3.222  -1.489   0.049  1.00  0.00           C  
HETATM   22  C18 UNL     1       4.729  -1.320   0.435  1.00  0.00           C  
HETATM   23  C19 UNL     1       5.275  -0.586  -0.790  1.00  0.00           C  
HETATM   24  C20 UNL     1       5.033  -1.468  -2.025  1.00  0.00           C  
HETATM   25  C21 UNL     1       4.742  -0.438   1.618  1.00  0.00           C  
HETATM   26  C22 UNL     1       5.982  -0.086   2.302  1.00  0.00           C  
HETATM   27  C23 UNL     1       7.072   0.629   1.609  1.00  0.00           C  
HETATM   28  C24 UNL     1       6.654   1.964   1.037  1.00  0.00           C  
HETATM   29  H1  UNL     1      -8.573  -1.727   1.430  1.00  0.00           H  
HETATM   30  H2  UNL     1      -6.763  -2.057   1.450  1.00  0.00           H  
HETATM   31  H3  UNL     1      -7.455  -0.572   2.148  1.00  0.00           H  
HETATM   32  H4  UNL     1      -7.014   0.470   0.227  1.00  0.00           H  
HETATM   33  H5  UNL     1      -8.467  -0.341  -0.324  1.00  0.00           H  
HETATM   34  H6  UNL     1      -6.800  -0.843  -2.041  1.00  0.00           H  
HETATM   35  H7  UNL     1      -7.326  -2.252  -1.145  1.00  0.00           H  
HETATM   36  H8  UNL     1      -5.357  -2.564   0.056  1.00  0.00           H  
HETATM   37  H9  UNL     1      -5.016  -2.432  -1.660  1.00  0.00           H  
HETATM   38  H10 UNL     1      -3.284  -1.528  -0.385  1.00  0.00           H  
HETATM   39  H11 UNL     1      -4.806   0.980   0.517  1.00  0.00           H  
HETATM   40  H12 UNL     1      -3.126   0.511   0.602  1.00  0.00           H  
HETATM   41  H13 UNL     1      -4.407  -1.748   1.697  1.00  0.00           H  
HETATM   42  H14 UNL     1      -5.116  -0.308   2.536  1.00  0.00           H  
HETATM   43  H15 UNL     1      -3.365  -0.552   2.521  1.00  0.00           H  
HETATM   44  H16 UNL     1      -3.617  -0.827  -2.639  1.00  0.00           H  
HETATM   45  H17 UNL     1      -4.712   0.537  -2.150  1.00  0.00           H  
HETATM   46  H18 UNL     1      -1.980   2.955  -1.459  1.00  0.00           H  
HETATM   47  H19 UNL     1      -0.444   4.874  -1.132  1.00  0.00           H  
HETATM   48  H20 UNL     1       1.876   4.494  -0.518  1.00  0.00           H  
HETATM   49  H21 UNL     1       2.680   2.137  -0.222  1.00  0.00           H  
HETATM   50  H22 UNL     1       3.152  -2.071  -0.891  1.00  0.00           H  
HETATM   51  H23 UNL     1       2.699  -2.064   0.836  1.00  0.00           H  
HETATM   52  H24 UNL     1       5.107  -2.330   0.550  1.00  0.00           H  
HETATM   53  H25 UNL     1       4.661   0.325  -0.943  1.00  0.00           H  
HETATM   54  H26 UNL     1       6.316  -0.293  -0.721  1.00  0.00           H  
HETATM   55  H27 UNL     1       4.068  -1.202  -2.504  1.00  0.00           H  
HETATM   56  H28 UNL     1       5.072  -2.547  -1.748  1.00  0.00           H  
HETATM   57  H29 UNL     1       5.830  -1.191  -2.749  1.00  0.00           H  
HETATM   58  H30 UNL     1       4.081  -0.957   2.397  1.00  0.00           H  
HETATM   59  H31 UNL     1       4.114   0.480   1.383  1.00  0.00           H  
HETATM   60  H32 UNL     1       5.691   0.581   3.187  1.00  0.00           H  
HETATM   61  H33 UNL     1       6.391  -0.997   2.856  1.00  0.00           H  
HETATM   62  H34 UNL     1       7.737   0.065   0.961  1.00  0.00           H  
HETATM   63  H35 UNL     1       7.794   0.936   2.471  1.00  0.00           H  
HETATM   64  H36 UNL     1       7.369   2.182   0.193  1.00  0.00           H  
HETATM   65  H37 UNL     1       6.772   2.777   1.752  1.00  0.00           H  
HETATM   66  H38 UNL     1       5.626   1.927   0.595  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    8   38
CONECT    6    7   39   40
CONECT    7   41   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   25   52
CONECT   23   24   53   54
CONECT   24   55   56   57
CONECT   25   26   58   59
CONECT   26   27   60   61
CONECT   27   28   62   63
CONECT   28   64   65   66
END

HMDB0249243
     RDKit          3D
Bis(2-ethylhexyl) phthalate
 66 66  0  0  0  0  0  0  0  0999 V2000
   -7.5511   -1.2901    1.3100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3885   -0.5227    0.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6772   -1.3183   -1.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3188   -1.7830   -0.7682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1992   -0.8646   -0.5443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1972    0.0850    0.5804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2846   -0.6493    1.9128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8561   -0.0788   -1.8254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7949    0.7962   -1.5915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4882    0.4337   -1.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3096   -0.7894   -1.1377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5012    1.4768   -1.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9400    2.8080   -1.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0729    3.8474   -0.9980 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2434    3.6439   -0.6497 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6739    2.3520   -0.4905 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7984    1.2622   -0.6768 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3171   -0.0806   -0.4956 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7373   -1.1666   -0.6091 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6921   -0.1977   -0.1336 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2225   -1.4885    0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7288   -1.3197    0.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2746   -0.5857   -0.7900 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0329   -1.4682   -2.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7425   -0.4384    1.6178 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9822   -0.0856    2.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0718    0.6292    1.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6538    1.9643    1.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5726   -1.7269    1.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7629   -2.0572    1.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4551   -0.5717    2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0140    0.4699    0.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4668   -0.3414   -0.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7995   -0.8435   -2.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3258   -2.2522   -1.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3573   -2.5641    0.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0160   -2.4315   -1.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2838   -1.5285   -0.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8060    0.9797    0.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1256    0.5111    0.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4069   -1.7480    1.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1159   -0.3075    2.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3647   -0.5516    2.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6174   -0.8268   -2.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7120    0.5370   -2.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9798    2.9546   -1.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4437    4.8740   -1.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8757    4.4942   -0.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6796    2.1365   -0.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1515   -2.0706   -0.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6990   -2.0637    0.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1074   -2.3301    0.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6609    0.3253   -0.9426 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3156   -0.2927   -0.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678   -1.2021   -2.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0721   -2.5472   -1.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8303   -1.1909   -2.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0807   -0.9566    2.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1139    0.4795    1.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6907    0.5808    3.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3909   -0.9968    2.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7370    0.0655    0.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7937    0.9360    2.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3689    2.1819    0.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7723    2.7769    1.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6257    1.9272    0.5947 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,2-Benzenedicarboxylic acid bis(2-ethylhexyl) ester	ChEBI
2-Ethylhexyl phthalate	ChEBI
Bis(2-ethylhexyl) O-phthalate	ChEBI
Bis(2-ethylhexyl)phthalate	ChEBI
Bis(ethylhexyl) phthalate	ChEBI
DEHP	ChEBI
Di(2-ethylhexyl) O-phthalate	ChEBI
Di(2-ethylhexyl)orthophthalate	ChEBI
Di(ethylhexyl) phthalate	ChEBI
Di-iso-octyl phthalate	ChEBI
Di-sec-octyl phthalate	ChEBI
Diethylhexyl phthalate	ChEBI
Dioctyl phthalate	ChEBI
Octyl phthalate	ChEBI
Phthalic acid bis(2-ethylhexyl) ester	ChEBI
Phthalic acid di(2-ethylhexyl) ester	ChEBI
1,2-Benzenedicarboxylate bis(2-ethylhexyl) ester	Generator
2-Ethylhexyl phthalic acid	Generator
Bis(2-ethylhexyl) O-phthalic acid	Generator
Bis(2-ethylhexyl)phthalic acid	Generator
Bis(ethylhexyl) phthalic acid	Generator
Di(2-ethylhexyl) O-phthalic acid	Generator
Di(2-ethylhexyl)orthophthalic acid	Generator
Di(ethylhexyl) phthalic acid	Generator
Di-iso-octyl phthalic acid	Generator
Di-sec-octyl phthalic acid	Generator
Diethylhexyl phthalic acid	Generator
Dioctyl phthalic acid	Generator
Octyl phthalic acid	Generator
Phthalate bis(2-ethylhexyl) ester	Generator
Phthalate di(2-ethylhexyl) ester	Generator
Di(2-ethylhexyl)phthalic acid	Generator
Di-2-ethylhexylphthalate	MeSH
Phthalate, diethylhexyl	MeSH
Di 2 ethylhexylphthalate	MeSH
Phthalate, dioctyl	MeSH

Chemical Formula

C₂₄H₃₈O₄

Average Molecular Weight

390.5561

Monoisotopic Molecular Weight

390.277009704

IUPAC Name

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

Traditional Name

etalon

CAS Registry Number

Not Available

SMILES

CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OCC(CC)CCCC

InChI Identifier

InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3

InChI Key

BJQHLKABXJIVAM-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

diester (CHEBI:17747 )
phthalate ester (CHEBI:17747 )
Phthalates (C03690 )
a small molecule (BIS2-ETHYLHEXYLPHTHALATE )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

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	7.07	ALOGPS
logP	8.03	ChemAxon
logS	-6.6	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	16	ChemAxon
Refractivity	114.4 m³·mol⁻¹	ChemAxon
Polarizability	46.56 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]+	198.84	30932474
DeepCCS	[M-H]-	196.482	30932474
DeepCCS	[M-2H]-	230.46	30932474
DeepCCS	[M+Na]+	205.812	30932474
AllCCS	[M+H]+	202.9	32859911
AllCCS	[M+H-H2O]+	200.8	32859911
AllCCS	[M+NH4]+	204.9	32859911
AllCCS	[M+Na]+	205.4	32859911
AllCCS	[M-H]-	191.3	32859911
AllCCS	[M+Na-2H]-	192.9	32859911
AllCCS	[M+HCOO]-	194.8	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	28.5168 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.04 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	4240.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	863.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	331.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	444.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	746.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1440.0 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	1397.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	96.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2401.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	812.1 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2640.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	882.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	794.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	528.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	665.7 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Bis(2-ethylhexyl) phthalate	CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OCC(CC)CCCC	3454.0	Standard polar	33892256
Bis(2-ethylhexyl) phthalate	CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OCC(CC)CCCC	2579.6	Standard non polar	33892256
Bis(2-ethylhexyl) phthalate	CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OCC(CC)CCCC	2627.9	Semi standard non polar	33892256

Spectra

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

C00035576

Chemspider ID

21106505

KEGG Compound ID

C03690

BioCyc ID

BIS2-ETHYLHEXYLPHTHALATE

BiGG ID

Not Available

Wikipedia Link

Bis(2-ethylhexyl)_phthalate

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

17747

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1240171

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Bis(2-ethylhexyl) phthalate (HMDB0249243)

MOL for HMDB0249243 (Bis(2-ethylhexyl) phthalate)

3D MOL for HMDB0249243 (Bis(2-ethylhexyl) phthalate)

3D SDF for HMDB0249243 (Bis(2-ethylhexyl) phthalate)

3D-SDF for HMDB0249243 (Bis(2-ethylhexyl) phthalate)

PDB for HMDB0249243 (Bis(2-ethylhexyl) phthalate)

3D PDB for HMDB0249243 (Bis(2-ethylhexyl) phthalate)

SMILES for HMDB0249243 (Bis(2-ethylhexyl) phthalate)

INCHI for HMDB0249243 (Bis(2-ethylhexyl) phthalate)

Structure for HMDB0249243 (Bis(2-ethylhexyl) phthalate)

3D Structure for HMDB0249243 (Bis(2-ethylhexyl) phthalate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized