Jump To Section:

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

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:41:20 UTC

Update Date

2022-09-22 17:44:22 UTC

HMDB ID

HMDB0251351

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Diisodecyl phthalate

Description

Diisodecyl phthalate belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. Based on a literature review a significant number of articles have been published on Diisodecyl phthalate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Diisodecyl phthalate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Diisodecyl 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 02241205452D          

 32 32  0  0  0  0            999 V2000
   -7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    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
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    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   -1.6500    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   -1.6500    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
    5.7158   -2.4750    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
  2  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
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 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
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 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
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
M  END

HMDB0251351
     RDKit          3D
Diisodecyl phthalate
 78 78  0  0  0  0  0  0  0  0999 V2000
   -9.2698   -2.2133    0.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2371   -0.8240   -0.3677 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6064   -0.5235   -0.9495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1553   -0.6846   -1.4251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8258   -0.9943   -0.7756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6799   -0.8844   -1.7387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5071    0.4557   -2.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3244    1.6541   -1.5390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1812    1.8256   -0.6093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1500    0.8963    0.5334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0643    1.0844    1.4288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7160    0.9323    1.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5405    0.6081   -0.0967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6632    1.1416    2.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.4923    3.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1260    1.7057    4.3024 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2189    1.5821    4.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6248    1.2409    2.7663 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6503    1.0213    1.7591 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1580    0.6746    0.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5464    0.4465   -0.5850 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5732    0.5620    0.2692 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1162    0.2227   -1.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6482    0.2150   -0.7334 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0746    1.5573   -0.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4853    1.8357   -0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2496    1.0972    1.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4544   -0.3572    0.8442 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1658   -0.6229   -0.4841 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3452   -2.1171   -0.5975 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0441   -2.5033   -1.8833 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2296   -2.5663    0.5534 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2200   -2.3407    0.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4255   -2.4259    0.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2067   -2.9567   -0.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0004   -0.0937    0.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1725   -1.4705   -1.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1570    0.0667   -0.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5273    0.0762   -1.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1255    0.3406   -1.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3128   -1.4155   -2.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8722   -2.0708   -0.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7071   -0.4120    0.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8075   -1.4125   -1.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0218   -1.5860   -2.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7551    0.3943   -3.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4725    0.6271   -2.9550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2551    1.7350   -0.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4768    2.6100   -2.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0996    2.9118   -0.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1888    1.7006   -1.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2730   -0.1323    0.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0573    1.1308    1.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1382    1.5876    3.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4291    1.9764    5.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9513    1.7545    4.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6703    1.1384    2.5310 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9390    1.0325   -1.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8410   -0.7749   -1.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7008   -0.4960    0.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2049   -0.2168   -1.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4862    1.8904    0.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7480    2.2883   -1.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5754    2.9459    0.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0202    1.8563   -1.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2794    1.5685    1.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7525    1.2653    2.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6307   -1.0297    1.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2060   -0.6442    1.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1873   -0.1739   -0.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5852   -0.2601   -1.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3537   -2.5792   -0.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6228   -3.4355   -1.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7543   -1.6890   -2.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3348   -2.6740   -2.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5999   -2.9654    1.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9898   -3.2838    0.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8028   -1.6957    0.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  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  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 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
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 19 14  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  0
  5 43  1  0
  6 44  1  0
  6 45  1  0
  7 46  1  0
  7 47  1  0
  8 48  1  0
  8 49  1  0
  9 50  1  0
  9 51  1  0
 10 52  1  0
 10 53  1  0
 15 54  1  0
 16 55  1  0
 17 56  1  0
 18 57  1  0
 23 58  1  0
 23 59  1  0
 24 60  1  0
 24 61  1  0
 25 62  1  0
 25 63  1  0
 26 64  1  0
 26 65  1  0
 27 66  1  0
 27 67  1  0
 28 68  1  0
 28 69  1  0
 29 70  1  0
 29 71  1  0
 30 72  1  0
 31 73  1  0
 31 74  1  0
 31 75  1  0
 32 76  1  0
 32 77  1  0
 32 78  1  0
M  END


  Mrv0541 02241205452D          

 32 32  0  0  0  0            999 V2000
   -7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    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
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    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   -1.6500    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   -1.6500    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
    5.7158   -2.4750    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
  2  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
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 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
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 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
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251351

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C28H46O4/c1-23(2)17-11-7-5-9-15-21-31-27(29)25-19-13-14-20-26(25)28(30)32-22-16-10-6-8-12-18-24(3)4/h13-14,19-20,23-24H,5-12,15-18,21-22H2,1-4H3

> <INCHI_KEY>
ZVFDTKUVRCTHQE-UHFFFAOYSA-N

> <FORMULA>
C28H46O4

> <MOLECULAR_WEIGHT>
446.6624

> <EXACT_MASS>
446.33960996

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
57.13217477049915

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2-bis(8-methylnonyl) benzene-1,2-dicarboxylate

> <ALOGPS_LOGP>
8.37

> <JCHEM_LOGP>
9.647722616

> <ALOGPS_LOGS>
-7.48

> <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>
132.963

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.47e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diisodecyl phthalate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251351
     RDKit          3D
Diisodecyl phthalate
 78 78  0  0  0  0  0  0  0  0999 V2000
   -9.2698   -2.2133    0.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2371   -0.8240   -0.3677 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6064   -0.5235   -0.9495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1553   -0.6846   -1.4251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8258   -0.9943   -0.7756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6799   -0.8844   -1.7387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5071    0.4557   -2.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3244    1.6541   -1.5390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1812    1.8256   -0.6093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1500    0.8963    0.5334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0643    1.0844    1.4288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7160    0.9323    1.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5405    0.6081   -0.0967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6632    1.1416    2.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.4923    3.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1260    1.7057    4.3024 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2189    1.5821    4.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6248    1.2409    2.7663 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6503    1.0213    1.7591 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1580    0.6746    0.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5464    0.4465   -0.5850 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5732    0.5620    0.2692 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1162    0.2227   -1.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6482    0.2150   -0.7334 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0746    1.5573   -0.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4853    1.8357   -0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2496    1.0972    1.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4544   -0.3572    0.8442 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1658   -0.6229   -0.4841 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3452   -2.1171   -0.5975 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0441   -2.5033   -1.8833 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2296   -2.5663    0.5534 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2200   -2.3407    0.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4255   -2.4259    0.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2067   -2.9567   -0.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0004   -0.0937    0.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1725   -1.4705   -1.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1570    0.0667   -0.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5273    0.0762   -1.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1255    0.3406   -1.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3128   -1.4155   -2.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8722   -2.0708   -0.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7071   -0.4120    0.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8075   -1.4125   -1.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0218   -1.5860   -2.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7551    0.3943   -3.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4725    0.6271   -2.9550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2551    1.7350   -0.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4768    2.6100   -2.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0996    2.9118   -0.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1888    1.7006   -1.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2730   -0.1323    0.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0573    1.1308    1.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1382    1.5876    3.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4291    1.9764    5.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9513    1.7545    4.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6703    1.1384    2.5310 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9390    1.0325   -1.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8410   -0.7749   -1.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7008   -0.4960    0.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2049   -0.2168   -1.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4862    1.8904    0.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7480    2.2883   -1.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5754    2.9459    0.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0202    1.8563   -1.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2794    1.5685    1.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7525    1.2653    2.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6307   -1.0297    1.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2060   -0.6442    1.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1873   -0.1739   -0.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5852   -0.2601   -1.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3537   -2.5792   -0.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6228   -3.4355   -1.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7543   -1.6890   -2.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3348   -2.6740   -2.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5999   -2.9654    1.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9898   -3.2838    0.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8028   -1.6957    0.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  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  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 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
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 19 14  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  0
  5 43  1  0
  6 44  1  0
  6 45  1  0
  7 46  1  0
  7 47  1  0
  8 48  1  0
  8 49  1  0
  9 50  1  0
  9 51  1  0
 10 52  1  0
 10 53  1  0
 15 54  1  0
 16 55  1  0
 17 56  1  0
 18 57  1  0
 23 58  1  0
 23 59  1  0
 24 60  1  0
 24 61  1  0
 25 62  1  0
 25 63  1  0
 26 64  1  0
 26 65  1  0
 27 66  1  0
 27 67  1  0
 28 68  1  0
 28 69  1  0
 29 70  1  0
 29 71  1  0
 30 72  1  0
 31 73  1  0
 31 74  1  0
 31 75  1  0
 32 76  1  0
 32 77  1  0
 32 78  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     -13.337  -7.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -12.003  -6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -12.003  -5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -10.669  -7.700   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.336  -6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.002  -7.700   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   14   20                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   64    0
END

COMPND    HMDB0251351
HETATM    1  C1  UNL     1      -9.270  -2.213   0.196  1.00  0.00           C  
HETATM    2  C2  UNL     1      -9.237  -0.824  -0.368  1.00  0.00           C  
HETATM    3  C3  UNL     1     -10.606  -0.524  -0.949  1.00  0.00           C  
HETATM    4  C4  UNL     1      -8.155  -0.685  -1.425  1.00  0.00           C  
HETATM    5  C5  UNL     1      -6.826  -0.994  -0.776  1.00  0.00           C  
HETATM    6  C6  UNL     1      -5.680  -0.884  -1.739  1.00  0.00           C  
HETATM    7  C7  UNL     1      -5.507   0.456  -2.348  1.00  0.00           C  
HETATM    8  C8  UNL     1      -5.324   1.654  -1.539  1.00  0.00           C  
HETATM    9  C9  UNL     1      -4.181   1.826  -0.609  1.00  0.00           C  
HETATM   10  C10 UNL     1      -4.150   0.896   0.533  1.00  0.00           C  
HETATM   11  O1  UNL     1      -3.064   1.084   1.429  1.00  0.00           O  
HETATM   12  C11 UNL     1      -1.716   0.932   1.079  1.00  0.00           C  
HETATM   13  O2  UNL     1      -1.541   0.608  -0.097  1.00  0.00           O  
HETATM   14  C12 UNL     1      -0.663   1.142   2.024  1.00  0.00           C  
HETATM   15  C13 UNL     1      -1.072   1.492   3.325  1.00  0.00           C  
HETATM   16  C14 UNL     1      -0.126   1.706   4.302  1.00  0.00           C  
HETATM   17  C15 UNL     1       1.219   1.582   4.031  1.00  0.00           C  
HETATM   18  C16 UNL     1       1.625   1.241   2.766  1.00  0.00           C  
HETATM   19  C17 UNL     1       0.650   1.021   1.759  1.00  0.00           C  
HETATM   20  C18 UNL     1       1.158   0.675   0.454  1.00  0.00           C  
HETATM   21  O3  UNL     1       0.546   0.446  -0.585  1.00  0.00           O  
HETATM   22  O4  UNL     1       2.573   0.562   0.269  1.00  0.00           O  
HETATM   23  C19 UNL     1       3.116   0.223  -1.001  1.00  0.00           C  
HETATM   24  C20 UNL     1       4.648   0.215  -0.733  1.00  0.00           C  
HETATM   25  C21 UNL     1       5.075   1.557  -0.267  1.00  0.00           C  
HETATM   26  C22 UNL     1       6.485   1.836  -0.005  1.00  0.00           C  
HETATM   27  C23 UNL     1       7.250   1.097   1.009  1.00  0.00           C  
HETATM   28  C24 UNL     1       7.454  -0.357   0.844  1.00  0.00           C  
HETATM   29  C25 UNL     1       8.166  -0.623  -0.484  1.00  0.00           C  
HETATM   30  C26 UNL     1       8.345  -2.117  -0.597  1.00  0.00           C  
HETATM   31  C27 UNL     1       9.044  -2.503  -1.883  1.00  0.00           C  
HETATM   32  C28 UNL     1       9.230  -2.566   0.553  1.00  0.00           C  
HETATM   33  H1  UNL     1     -10.220  -2.341   0.767  1.00  0.00           H  
HETATM   34  H2  UNL     1      -8.426  -2.426   0.873  1.00  0.00           H  
HETATM   35  H3  UNL     1      -9.207  -2.957  -0.626  1.00  0.00           H  
HETATM   36  H4  UNL     1      -9.000  -0.094   0.433  1.00  0.00           H  
HETATM   37  H5  UNL     1     -11.172  -1.470  -1.109  1.00  0.00           H  
HETATM   38  H6  UNL     1     -11.157   0.067  -0.200  1.00  0.00           H  
HETATM   39  H7  UNL     1     -10.527   0.076  -1.879  1.00  0.00           H  
HETATM   40  H8  UNL     1      -8.125   0.341  -1.797  1.00  0.00           H  
HETATM   41  H9  UNL     1      -8.313  -1.415  -2.247  1.00  0.00           H  
HETATM   42  H10 UNL     1      -6.872  -2.071  -0.455  1.00  0.00           H  
HETATM   43  H11 UNL     1      -6.707  -0.412   0.144  1.00  0.00           H  
HETATM   44  H12 UNL     1      -4.808  -1.412  -1.372  1.00  0.00           H  
HETATM   45  H13 UNL     1      -6.022  -1.586  -2.614  1.00  0.00           H  
HETATM   46  H14 UNL     1      -4.755   0.394  -3.208  1.00  0.00           H  
HETATM   47  H15 UNL     1      -6.473   0.627  -2.955  1.00  0.00           H  
HETATM   48  H16 UNL     1      -6.255   1.735  -0.855  1.00  0.00           H  
HETATM   49  H17 UNL     1      -5.477   2.610  -2.159  1.00  0.00           H  
HETATM   50  H18 UNL     1      -4.100   2.912  -0.280  1.00  0.00           H  
HETATM   51  H19 UNL     1      -3.189   1.701  -1.164  1.00  0.00           H  
HETATM   52  H20 UNL     1      -4.273  -0.132   0.246  1.00  0.00           H  
HETATM   53  H21 UNL     1      -5.057   1.131   1.181  1.00  0.00           H  
HETATM   54  H22 UNL     1      -2.138   1.588   3.529  1.00  0.00           H  
HETATM   55  H23 UNL     1      -0.429   1.976   5.309  1.00  0.00           H  
HETATM   56  H24 UNL     1       1.951   1.755   4.816  1.00  0.00           H  
HETATM   57  H25 UNL     1       2.670   1.138   2.531  1.00  0.00           H  
HETATM   58  H26 UNL     1       2.939   1.033  -1.735  1.00  0.00           H  
HETATM   59  H27 UNL     1       2.841  -0.775  -1.341  1.00  0.00           H  
HETATM   60  H28 UNL     1       4.701  -0.496   0.146  1.00  0.00           H  
HETATM   61  H29 UNL     1       5.205  -0.217  -1.554  1.00  0.00           H  
HETATM   62  H30 UNL     1       4.486   1.890   0.637  1.00  0.00           H  
HETATM   63  H31 UNL     1       4.748   2.288  -1.084  1.00  0.00           H  
HETATM   64  H32 UNL     1       6.575   2.946   0.296  1.00  0.00           H  
HETATM   65  H33 UNL     1       7.020   1.856  -1.010  1.00  0.00           H  
HETATM   66  H34 UNL     1       8.279   1.568   1.181  1.00  0.00           H  
HETATM   67  H35 UNL     1       6.752   1.265   2.028  1.00  0.00           H  
HETATM   68  H36 UNL     1       6.631  -1.030   1.028  1.00  0.00           H  
HETATM   69  H37 UNL     1       8.206  -0.644   1.677  1.00  0.00           H  
HETATM   70  H38 UNL     1       9.187  -0.174  -0.417  1.00  0.00           H  
HETATM   71  H39 UNL     1       7.585  -0.260  -1.329  1.00  0.00           H  
HETATM   72  H40 UNL     1       7.354  -2.579  -0.576  1.00  0.00           H  
HETATM   73  H41 UNL     1       9.623  -3.436  -1.671  1.00  0.00           H  
HETATM   74  H42 UNL     1       9.754  -1.689  -2.179  1.00  0.00           H  
HETATM   75  H43 UNL     1       8.335  -2.674  -2.720  1.00  0.00           H  
HETATM   76  H44 UNL     1       8.600  -2.965   1.375  1.00  0.00           H  
HETATM   77  H45 UNL     1       9.990  -3.284   0.202  1.00  0.00           H  
HETATM   78  H46 UNL     1       9.803  -1.696   0.967  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3    4   36
CONECT    3   37   38   39
CONECT    4    5   40   41
CONECT    5    6   42   43
CONECT    6    7   44   45
CONECT    7    8   46   47
CONECT    8    9   48   49
CONECT    9   10   50   51
CONECT   10   11   52   53
CONECT   11   12
CONECT   12   13   13   14
CONECT   14   15   15   19
CONECT   15   16   54
CONECT   16   17   17   55
CONECT   17   18   56
CONECT   18   19   19   57
CONECT   19   20
CONECT   20   21   21   22
CONECT   22   23
CONECT   23   24   58   59
CONECT   24   25   60   61
CONECT   25   26   62   63
CONECT   26   27   64   65
CONECT   27   28   66   67
CONECT   28   29   68   69
CONECT   29   30   70   71
CONECT   30   31   32   72
CONECT   31   73   74   75
CONECT   32   76   77   78
END

HMDB0251351
     RDKit          3D
Diisodecyl phthalate
 78 78  0  0  0  0  0  0  0  0999 V2000
   -9.2698   -2.2133    0.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2371   -0.8240   -0.3677 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6064   -0.5235   -0.9495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1553   -0.6846   -1.4251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8258   -0.9943   -0.7756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6799   -0.8844   -1.7387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5071    0.4557   -2.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3244    1.6541   -1.5390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1812    1.8256   -0.6093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1500    0.8963    0.5334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0643    1.0844    1.4288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7160    0.9323    1.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5405    0.6081   -0.0967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6632    1.1416    2.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.4923    3.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1260    1.7057    4.3024 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2189    1.5821    4.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6248    1.2409    2.7663 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6503    1.0213    1.7591 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1580    0.6746    0.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5464    0.4465   -0.5850 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5732    0.5620    0.2692 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1162    0.2227   -1.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6482    0.2150   -0.7334 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0746    1.5573   -0.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4853    1.8357   -0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2496    1.0972    1.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4544   -0.3572    0.8442 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1658   -0.6229   -0.4841 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3452   -2.1171   -0.5975 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0441   -2.5033   -1.8833 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2296   -2.5663    0.5534 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2200   -2.3407    0.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4255   -2.4259    0.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2067   -2.9567   -0.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0004   -0.0937    0.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1725   -1.4705   -1.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1570    0.0667   -0.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5273    0.0762   -1.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1255    0.3406   -1.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3128   -1.4155   -2.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8722   -2.0708   -0.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7071   -0.4120    0.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8075   -1.4125   -1.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0218   -1.5860   -2.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7551    0.3943   -3.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4725    0.6271   -2.9550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2551    1.7350   -0.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4768    2.6100   -2.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0996    2.9118   -0.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1888    1.7006   -1.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2730   -0.1323    0.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0573    1.1308    1.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1382    1.5876    3.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4291    1.9764    5.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9513    1.7545    4.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6703    1.1384    2.5310 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9390    1.0325   -1.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8410   -0.7749   -1.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7008   -0.4960    0.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2049   -0.2168   -1.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4862    1.8904    0.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7480    2.2883   -1.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5754    2.9459    0.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0202    1.8563   -1.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2794    1.5685    1.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7525    1.2653    2.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6307   -1.0297    1.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2060   -0.6442    1.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1873   -0.1739   -0.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5852   -0.2601   -1.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3537   -2.5792   -0.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6228   -3.4355   -1.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7543   -1.6890   -2.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3348   -2.6740   -2.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5999   -2.9654    1.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9898   -3.2838    0.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8028   -1.6957    0.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  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  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 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
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 19 14  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  0
  5 43  1  0
  6 44  1  0
  6 45  1  0
  7 46  1  0
  7 47  1  0
  8 48  1  0
  8 49  1  0
  9 50  1  0
  9 51  1  0
 10 52  1  0
 10 53  1  0
 15 54  1  0
 16 55  1  0
 17 56  1  0
 18 57  1  0
 23 58  1  0
 23 59  1  0
 24 60  1  0
 24 61  1  0
 25 62  1  0
 25 63  1  0
 26 64  1  0
 26 65  1  0
 27 66  1  0
 27 67  1  0
 28 68  1  0
 28 69  1  0
 29 70  1  0
 29 71  1  0
 30 72  1  0
 31 73  1  0
 31 74  1  0
 31 75  1  0
 32 76  1  0
 32 77  1  0
 32 78  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Diisodecyl phthalic acid	Generator
Di-isodecyl phthalate	MeSH

Chemical Formula

C₂₈H₄₆O₄

Average Molecular Weight

446.6624

Monoisotopic Molecular Weight

446.33960996

IUPAC Name

1,2-bis(8-methylnonyl) benzene-1,2-dicarboxylate

Traditional Name

diisodecyl phthalate

CAS Registry Number

Not Available

SMILES

CC(C)CCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCC(C)C

InChI Identifier

InChI=1S/C28H46O4/c1-23(2)17-11-7-5-9-15-21-31-27(29)25-19-13-14-20-26(25)28(30)32-22-16-10-6-8-12-18-24(3)4/h13-14,19-20,23-24H,5-12,15-18,21-22H2,1-4H3

InChI Key

ZVFDTKUVRCTHQE-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:34709 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Cellular substructure

Membrane (HMDB: HMDB0251351)

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	8.37	ALOGPS
logP	9.65	ChemAxon
logS	-7.5	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	20	ChemAxon
Refractivity	132.96 m³·mol⁻¹	ChemAxon
Polarizability	57.13 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]+	216.344	30932474
DeepCCS	[M-H]-	213.986	30932474
DeepCCS	[M-2H]-	247.544	30932474
DeepCCS	[M+Na]+	222.863	30932474
AllCCS	[M+H]+	218.2	32859911
AllCCS	[M+H-H2O]+	216.7	32859911
AllCCS	[M+NH4]+	219.6	32859911
AllCCS	[M+Na]+	220.0	32859911
AllCCS	[M-H]-	199.7	32859911
AllCCS	[M+Na-2H]-	202.4	32859911
AllCCS	[M+HCOO]-	205.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Diisodecyl phthalate	CC(C)CCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCC(C)C	3857.0	Standard polar	33892256
Diisodecyl phthalate	CC(C)CCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCC(C)C	2984.0	Standard non polar	33892256
Diisodecyl phthalate	CC(C)CCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCC(C)C	3184.4	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 - Diisodecyl phthalate GC-MS (Non-derivatized) - 70eV, Positive	splash10-01ox-4951000000-1ddc66fe5d0366840457	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diisodecyl phthalate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diisodecyl phthalate 10V, Positive-QTOF	splash10-0002-1330900000-b8abcda8338ac7332df8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diisodecyl phthalate 20V, Positive-QTOF	splash10-000f-6930100000-48bc223ff20a698d4ed2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diisodecyl phthalate 40V, Positive-QTOF	splash10-0a4l-9810000000-ad725a86b031403751b1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diisodecyl phthalate 10V, Negative-QTOF	splash10-0002-0221900000-6f21bcdf32ce79d06faa	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diisodecyl phthalate 20V, Negative-QTOF	splash10-0a4s-0957300000-d2433f24afa4cdf3e46b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diisodecyl phthalate 40V, Negative-QTOF	splash10-00y0-0910000000-bbd9a771f49a906bafc9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diisodecyl phthalate 10V, Positive-QTOF	splash10-000j-0490500000-fde844776abfda970bfa	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diisodecyl phthalate 20V, Positive-QTOF	splash10-000b-9781800000-d589b1cbd801f2e45945	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diisodecyl phthalate 40V, Positive-QTOF	splash10-0a5a-9400000000-5e9a344a67767fd89325	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diisodecyl phthalate 10V, Negative-QTOF	splash10-0002-0000900000-8adcb3adc638457fd88c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diisodecyl phthalate 20V, Negative-QTOF	splash10-0002-0933700000-0fa73e1c5de43efcc783	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diisodecyl phthalate 40V, Negative-QTOF	splash10-00xr-0931000000-f32b6576d3bf8dcda2b2	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

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

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Urine	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details

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

30996

KEGG Compound ID

C14578

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Diisodecyl phthalate

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

rw1313271

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 Diisodecyl phthalate (HMDB0251351)

MOL for HMDB0251351 (Diisodecyl phthalate)

3D MOL for HMDB0251351 (Diisodecyl phthalate)

3D SDF for HMDB0251351 (Diisodecyl phthalate)

3D-SDF for HMDB0251351 (Diisodecyl phthalate)

PDB for HMDB0251351 (Diisodecyl phthalate)

3D PDB for HMDB0251351 (Diisodecyl phthalate)

SMILES for HMDB0251351 (Diisodecyl phthalate)

INCHI for HMDB0251351 (Diisodecyl phthalate)

Structure for HMDB0251351 (Diisodecyl phthalate)

3D Structure for HMDB0251351 (Diisodecyl phthalate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra