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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:41:24 UTC

Update Date

2021-09-26 23:03:19 UTC

HMDB ID

HMDB0251352

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Diisononyl phthalate

Description

diisononyl phthalate, also known as enj 2065, 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 diisononyl phthalate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Diisononyl phthalate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Diisononyl 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


  Mrv1572004191604022D          

 30 30  0  0  0  0            999 V2000
   -5.6879    2.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6077    3.5762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7342    1.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6540    0.4579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9874    1.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0337    2.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1773    1.8611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2236    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5275    2.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5738    1.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333   -1.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.9452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6372    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6835    2.7966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3377    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3839    1.8611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7932   -0.4775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4135   -0.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8271    1.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8734    2.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8777    2.7966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9240    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0632    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8734    0.4579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5231    0.9257    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
    0.7932    1.7052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9535    1.3934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2870    0.7698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6033    1.8611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 12 11  2  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 15  9  1  0  0  0  0
 16 10  1  0  0  0  0
 17 11  1  0  0  0  0
 18 12  1  0  0  0  0
 19 13  1  0  0  0  0
 20 14  1  0  0  0  0
 21  1  1  0  0  0  0
 21  2  1  0  0  0  0
 21 15  1  0  0  0  0
 22  3  1  0  0  0  0
 22  4  1  0  0  0  0
 22 16  1  0  0  0  0
 23 17  2  0  0  0  0
 24 18  2  0  0  0  0
 24 23  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  2  0  0  0  0
 28 26  2  0  0  0  0
 29 19  1  0  0  0  0
 29 25  1  0  0  0  0
 30 20  1  0  0  0  0
 30 26  1  0  0  0  0
M  END

HMDB0251352
     RDKit          3D
Diisononyl phthalate
 72 72  0  0  0  0  0  0  0  0999 V2000
    9.6156   -1.0718   -0.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4595   -1.4581   -1.5228 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7829   -1.0837   -2.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1770   -0.7657   -1.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8313   -1.1555    0.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5604   -0.4968    0.7747 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3762   -0.8769   -0.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1459   -0.1493    0.4810 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9545   -0.5227   -0.3758 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8156    0.1241    0.1300 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6092    1.4663    0.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6075    2.1605   -0.2103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5091    2.2109    0.7299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4283    3.6073    0.6752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4694    4.4065    1.1257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5949    3.8244    1.6324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6389    2.4624    1.6706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6233    1.6145    1.2321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8051    0.1791    1.3553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0304   -0.7222    1.0768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0462   -0.2702    1.8671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3050   -1.6315    2.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6848   -1.8202    2.5622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8023   -1.3347    1.7104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8110    0.1178    1.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0172    0.3853    0.5202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1155   -0.2921   -0.7796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0948    0.0792   -1.7919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6588   -0.1634   -1.5123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4332   -0.7764   -3.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6013    0.0036   -0.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6357   -1.7305    0.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5492   -1.2579   -1.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3721   -2.5565   -1.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3575   -1.8173   -3.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3359   -0.0911   -3.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8818   -0.9815   -3.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3797   -1.1244   -1.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3307    0.3266   -1.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6417   -0.8183    0.9851 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7544   -2.2590    0.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6412    0.6046    0.7950 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3560   -0.8313    1.8103 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1735   -1.9498   -0.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5210   -0.4649   -1.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4156    0.9167    0.4379 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980   -0.4205    1.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8272   -1.6167   -0.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0860   -0.1154   -1.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4446    4.0826    0.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4178    5.4851    1.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4429    4.4220    1.9999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5246    2.0099    2.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1196   -2.2230    1.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6069   -2.0382    2.8137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8568   -2.8590    2.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7256   -1.1978    3.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8411   -1.9667    0.8032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8040   -1.5236    2.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9947    0.7427    2.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9403    0.5281    0.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8999    0.0926    1.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1812    1.5064    0.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1620   -0.0664   -1.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1618   -1.4195   -0.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2417    1.1703   -2.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0788    0.7502   -1.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1346   -0.4296   -2.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5054   -1.0008   -0.8241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4748   -0.5383   -3.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7471   -0.5217   -3.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3086   -1.8265   -2.7166 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  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 18 13  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  0
  7 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  0
  9 49  1  0
 14 50  1  0
 15 51  1  0
 16 52  1  0
 17 53  1  0
 22 54  1  0
 22 55  1  0
 23 56  1  0
 23 57  1  0
 24 58  1  0
 24 59  1  0
 25 60  1  0
 25 61  1  0
 26 62  1  0
 26 63  1  0
 27 64  1  0
 27 65  1  0
 28 66  1  0
 29 67  1  0
 29 68  1  0
 29 69  1  0
 30 70  1  0
 30 71  1  0
 30 72  1  0
M  END


  Mrv1572004191604022D          

 30 30  0  0  0  0            999 V2000
   -5.6879    2.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6077    3.5762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7342    1.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6540    0.4579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9874    1.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0337    2.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1773    1.8611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2236    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5275    2.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5738    1.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333   -1.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.9452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6372    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6835    2.7966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3377    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3839    1.8611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7932   -0.4775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4135   -0.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8271    1.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8734    2.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8777    2.7966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9240    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0632    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8734    0.4579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5231    0.9257    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
    0.7932    1.7052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9535    1.3934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2870    0.7698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6033    1.8611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 12 11  2  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 15  9  1  0  0  0  0
 16 10  1  0  0  0  0
 17 11  1  0  0  0  0
 18 12  1  0  0  0  0
 19 13  1  0  0  0  0
 20 14  1  0  0  0  0
 21  1  1  0  0  0  0
 21  2  1  0  0  0  0
 21 15  1  0  0  0  0
 22  3  1  0  0  0  0
 22  4  1  0  0  0  0
 22 16  1  0  0  0  0
 23 17  2  0  0  0  0
 24 18  2  0  0  0  0
 24 23  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  2  0  0  0  0
 28 26  2  0  0  0  0
 29 19  1  0  0  0  0
 29 25  1  0  0  0  0
 30 20  1  0  0  0  0
 30 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251352

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C26H42O4/c1-21(2)15-9-5-7-13-19-29-25(27)23-17-11-12-18-24(23)26(28)30-20-14-8-6-10-16-22(3)4/h11-12,17-18,21-22H,5-10,13-16,19-20H2,1-4H3

> <INCHI_KEY>
HBGGXOJOCNVPFY-UHFFFAOYSA-N

> <FORMULA>
C26H42O4

> <MOLECULAR_WEIGHT>
418.618

> <EXACT_MASS>
418.308309832

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
52.96079425007963

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2-bis(7-methyloctyl) benzene-1,2-dicarboxylate

> <ALOGPS_LOGP>
7.79

> <JCHEM_LOGP>
8.758585285999999

> <ALOGPS_LOGS>
-7.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.655620472718279

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
123.76099999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.75e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diisononyl phthalate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251352
     RDKit          3D
Diisononyl phthalate
 72 72  0  0  0  0  0  0  0  0999 V2000
    9.6156   -1.0718   -0.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4595   -1.4581   -1.5228 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7829   -1.0837   -2.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1770   -0.7657   -1.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8313   -1.1555    0.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5604   -0.4968    0.7747 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3762   -0.8769   -0.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1459   -0.1493    0.4810 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9545   -0.5227   -0.3758 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8156    0.1241    0.1300 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6092    1.4663    0.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6075    2.1605   -0.2103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5091    2.2109    0.7299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4283    3.6073    0.6752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4694    4.4065    1.1257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5949    3.8244    1.6324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6389    2.4624    1.6706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6233    1.6145    1.2321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8051    0.1791    1.3553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0304   -0.7222    1.0768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0462   -0.2702    1.8671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3050   -1.6315    2.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6848   -1.8202    2.5622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8023   -1.3347    1.7104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8110    0.1178    1.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0172    0.3853    0.5202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1155   -0.2921   -0.7796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0948    0.0792   -1.7919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6588   -0.1634   -1.5123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4332   -0.7764   -3.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6013    0.0036   -0.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6357   -1.7305    0.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5492   -1.2579   -1.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3721   -2.5565   -1.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3575   -1.8173   -3.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3359   -0.0911   -3.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8818   -0.9815   -3.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3797   -1.1244   -1.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3307    0.3266   -1.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6417   -0.8183    0.9851 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7544   -2.2590    0.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6412    0.6046    0.7950 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3560   -0.8313    1.8103 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1735   -1.9498   -0.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5210   -0.4649   -1.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4156    0.9167    0.4379 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980   -0.4205    1.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8272   -1.6167   -0.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0860   -0.1154   -1.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4446    4.0826    0.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4178    5.4851    1.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4429    4.4220    1.9999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5246    2.0099    2.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1196   -2.2230    1.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6069   -2.0382    2.8137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8568   -2.8590    2.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7256   -1.1978    3.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8411   -1.9667    0.8032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8040   -1.5236    2.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9947    0.7427    2.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9403    0.5281    0.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8999    0.0926    1.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1812    1.5064    0.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1620   -0.0664   -1.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1618   -1.4195   -0.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2417    1.1703   -2.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0788    0.7502   -1.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1346   -0.4296   -2.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5054   -1.0008   -0.8241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4748   -0.5383   -3.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7471   -0.5217   -3.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3086   -1.8265   -2.7166 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  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 18 13  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  0
  7 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  0
  9 49  1  0
 14 50  1  0
 15 51  1  0
 16 52  1  0
 17 53  1  0
 22 54  1  0
 22 55  1  0
 23 56  1  0
 23 57  1  0
 24 58  1  0
 24 59  1  0
 25 60  1  0
 25 61  1  0
 26 62  1  0
 26 63  1  0
 27 64  1  0
 27 65  1  0
 28 66  1  0
 29 67  1  0
 29 68  1  0
 29 69  1  0
 30 70  1  0
 30 71  1  0
 30 72  1  0
M  END

HEADER    PROTEIN                                 19-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-16         0                                  
HETATM    1  C   UNK     0     -10.617   4.929   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.601   6.675   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.570   2.601   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.554   0.855   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.577   3.183   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.530   4.347   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.064   3.474   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.017   4.056   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.585   4.347   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.538   3.183   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.489  -2.055   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001  -1.764   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.056   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.009   5.220   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -8.097   4.056   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.050   3.474   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.481  -0.891   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.505  -0.309   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.544   2.601   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.497   4.929   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -9.105   5.220   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.058   2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.985   0.564   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.497   0.855   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.977   1.728   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       1.481   3.183   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       5.513   2.601   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -0.536   1.437   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       2.993   3.474   0.000  0.00  0.00           O+0
CONECT    1   21                                                            
CONECT    2   21                                                            
CONECT    3   22                                                            
CONECT    4   22                                                            
CONECT    5    7    9                                                       
CONECT    6    8   10                                                       
CONECT    7    5   13                                                       
CONECT    8    6   14                                                       
CONECT    9    5   15                                                       
CONECT   10    6   16                                                       
CONECT   11   12   17                                                       
CONECT   12   11   18                                                       
CONECT   13    7   19                                                       
CONECT   14    8   20                                                       
CONECT   15    9   21                                                       
CONECT   16   10   22                                                       
CONECT   17   11   23                                                       
CONECT   18   12   24                                                       
CONECT   19   13   29                                                       
CONECT   20   14   30                                                       
CONECT   21    1    2   15                                                  
CONECT   22    3    4   16                                                  
CONECT   23   17   24   25                                                  
CONECT   24   18   23   26                                                  
CONECT   25   23   27   29                                                  
CONECT   26   24   28   30                                                  
CONECT   27   25                                                            
CONECT   28   26                                                            
CONECT   29   19   25                                                       
CONECT   30   20   26                                                       
MASTER        0    0    0    0    0    0    0    0   30    0   60    0
END

COMPND    HMDB0251352
HETATM    1  C1  UNL     1       9.616  -1.072  -0.625  1.00  0.00           C  
HETATM    2  C2  UNL     1       8.460  -1.458  -1.523  1.00  0.00           C  
HETATM    3  C3  UNL     1       8.783  -1.084  -2.946  1.00  0.00           C  
HETATM    4  C4  UNL     1       7.177  -0.766  -1.114  1.00  0.00           C  
HETATM    5  C5  UNL     1       6.831  -1.156   0.307  1.00  0.00           C  
HETATM    6  C6  UNL     1       5.560  -0.497   0.775  1.00  0.00           C  
HETATM    7  C7  UNL     1       4.376  -0.877  -0.089  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.146  -0.149   0.481  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.954  -0.523  -0.376  1.00  0.00           C  
HETATM   10  O1  UNL     1       0.816   0.124   0.130  1.00  0.00           O  
HETATM   11  C10 UNL     1       0.609   1.466   0.229  1.00  0.00           C  
HETATM   12  O2  UNL     1       1.607   2.161  -0.210  1.00  0.00           O  
HETATM   13  C11 UNL     1      -0.509   2.211   0.730  1.00  0.00           C  
HETATM   14  C12 UNL     1      -0.428   3.607   0.675  1.00  0.00           C  
HETATM   15  C13 UNL     1      -1.469   4.406   1.126  1.00  0.00           C  
HETATM   16  C14 UNL     1      -2.595   3.824   1.632  1.00  0.00           C  
HETATM   17  C15 UNL     1      -2.639   2.462   1.671  1.00  0.00           C  
HETATM   18  C16 UNL     1      -1.623   1.615   1.232  1.00  0.00           C  
HETATM   19  C17 UNL     1      -1.805   0.179   1.355  1.00  0.00           C  
HETATM   20  O3  UNL     1      -1.030  -0.722   1.077  1.00  0.00           O  
HETATM   21  O4  UNL     1      -3.046  -0.270   1.867  1.00  0.00           O  
HETATM   22  C18 UNL     1      -3.305  -1.632   2.024  1.00  0.00           C  
HETATM   23  C19 UNL     1      -4.685  -1.820   2.562  1.00  0.00           C  
HETATM   24  C20 UNL     1      -5.802  -1.335   1.710  1.00  0.00           C  
HETATM   25  C21 UNL     1      -5.811   0.118   1.375  1.00  0.00           C  
HETATM   26  C22 UNL     1      -7.017   0.385   0.520  1.00  0.00           C  
HETATM   27  C23 UNL     1      -7.116  -0.292  -0.780  1.00  0.00           C  
HETATM   28  C24 UNL     1      -6.095   0.079  -1.792  1.00  0.00           C  
HETATM   29  C25 UNL     1      -4.659  -0.163  -1.512  1.00  0.00           C  
HETATM   30  C26 UNL     1      -6.433  -0.776  -3.047  1.00  0.00           C  
HETATM   31  H1  UNL     1       9.601   0.004  -0.362  1.00  0.00           H  
HETATM   32  H2  UNL     1       9.636  -1.730   0.249  1.00  0.00           H  
HETATM   33  H3  UNL     1      10.549  -1.258  -1.203  1.00  0.00           H  
HETATM   34  H4  UNL     1       8.372  -2.557  -1.477  1.00  0.00           H  
HETATM   35  H5  UNL     1       8.358  -1.817  -3.660  1.00  0.00           H  
HETATM   36  H6  UNL     1       8.336  -0.091  -3.145  1.00  0.00           H  
HETATM   37  H7  UNL     1       9.882  -0.981  -3.066  1.00  0.00           H  
HETATM   38  H8  UNL     1       6.380  -1.124  -1.784  1.00  0.00           H  
HETATM   39  H9  UNL     1       7.331   0.327  -1.135  1.00  0.00           H  
HETATM   40  H10 UNL     1       7.642  -0.818   0.985  1.00  0.00           H  
HETATM   41  H11 UNL     1       6.754  -2.259   0.375  1.00  0.00           H  
HETATM   42  H12 UNL     1       5.641   0.605   0.795  1.00  0.00           H  
HETATM   43  H13 UNL     1       5.356  -0.831   1.810  1.00  0.00           H  
HETATM   44  H14 UNL     1       4.174  -1.950  -0.088  1.00  0.00           H  
HETATM   45  H15 UNL     1       4.521  -0.465  -1.105  1.00  0.00           H  
HETATM   46  H16 UNL     1       3.416   0.917   0.438  1.00  0.00           H  
HETATM   47  H17 UNL     1       2.998  -0.420   1.537  1.00  0.00           H  
HETATM   48  H18 UNL     1       1.827  -1.617  -0.440  1.00  0.00           H  
HETATM   49  H19 UNL     1       2.086  -0.115  -1.423  1.00  0.00           H  
HETATM   50  H20 UNL     1       0.445   4.083   0.282  1.00  0.00           H  
HETATM   51  H21 UNL     1      -1.418   5.485   1.088  1.00  0.00           H  
HETATM   52  H22 UNL     1      -3.443   4.422   2.000  1.00  0.00           H  
HETATM   53  H23 UNL     1      -3.525   2.010   2.075  1.00  0.00           H  
HETATM   54  H24 UNL     1      -3.120  -2.223   1.102  1.00  0.00           H  
HETATM   55  H25 UNL     1      -2.607  -2.038   2.814  1.00  0.00           H  
HETATM   56  H26 UNL     1      -4.857  -2.859   2.946  1.00  0.00           H  
HETATM   57  H27 UNL     1      -4.726  -1.198   3.512  1.00  0.00           H  
HETATM   58  H28 UNL     1      -5.841  -1.967   0.803  1.00  0.00           H  
HETATM   59  H29 UNL     1      -6.804  -1.524   2.235  1.00  0.00           H  
HETATM   60  H30 UNL     1      -5.995   0.743   2.315  1.00  0.00           H  
HETATM   61  H31 UNL     1      -4.940   0.528   0.889  1.00  0.00           H  
HETATM   62  H32 UNL     1      -7.900   0.093   1.181  1.00  0.00           H  
HETATM   63  H33 UNL     1      -7.181   1.506   0.411  1.00  0.00           H  
HETATM   64  H34 UNL     1      -8.162  -0.066  -1.184  1.00  0.00           H  
HETATM   65  H35 UNL     1      -7.162  -1.419  -0.638  1.00  0.00           H  
HETATM   66  H36 UNL     1      -6.242   1.170  -2.113  1.00  0.00           H  
HETATM   67  H37 UNL     1      -4.079   0.750  -1.211  1.00  0.00           H  
HETATM   68  H38 UNL     1      -4.135  -0.430  -2.507  1.00  0.00           H  
HETATM   69  H39 UNL     1      -4.505  -1.001  -0.824  1.00  0.00           H  
HETATM   70  H40 UNL     1      -7.475  -0.538  -3.352  1.00  0.00           H  
HETATM   71  H41 UNL     1      -5.747  -0.522  -3.874  1.00  0.00           H  
HETATM   72  H42 UNL     1      -6.309  -1.826  -2.717  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3    4   34
CONECT    3   35   36   37
CONECT    4    5   38   39
CONECT    5    6   40   41
CONECT    6    7   42   43
CONECT    7    8   44   45
CONECT    8    9   46   47
CONECT    9   10   48   49
CONECT   10   11
CONECT   11   12   12   13
CONECT   13   14   14   18
CONECT   14   15   50
CONECT   15   16   16   51
CONECT   16   17   52
CONECT   17   18   18   53
CONECT   18   19
CONECT   19   20   20   21
CONECT   21   22
CONECT   22   23   54   55
CONECT   23   24   56   57
CONECT   24   25   58   59
CONECT   25   26   60   61
CONECT   26   27   62   63
CONECT   27   28   64   65
CONECT   28   29   30   66
CONECT   29   67   68   69
CONECT   30   70   71   72
END

HMDB0251352
     RDKit          3D
Diisononyl phthalate
 72 72  0  0  0  0  0  0  0  0999 V2000
    9.6156   -1.0718   -0.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4595   -1.4581   -1.5228 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7829   -1.0837   -2.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1770   -0.7657   -1.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8313   -1.1555    0.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5604   -0.4968    0.7747 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3762   -0.8769   -0.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1459   -0.1493    0.4810 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9545   -0.5227   -0.3758 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8156    0.1241    0.1300 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6092    1.4663    0.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6075    2.1605   -0.2103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5091    2.2109    0.7299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4283    3.6073    0.6752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4694    4.4065    1.1257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5949    3.8244    1.6324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6389    2.4624    1.6706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6233    1.6145    1.2321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8051    0.1791    1.3553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0304   -0.7222    1.0768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0462   -0.2702    1.8671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3050   -1.6315    2.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6848   -1.8202    2.5622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8023   -1.3347    1.7104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8110    0.1178    1.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0172    0.3853    0.5202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1155   -0.2921   -0.7796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0948    0.0792   -1.7919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6588   -0.1634   -1.5123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4332   -0.7764   -3.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6013    0.0036   -0.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6357   -1.7305    0.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5492   -1.2579   -1.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3721   -2.5565   -1.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3575   -1.8173   -3.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3359   -0.0911   -3.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8818   -0.9815   -3.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3797   -1.1244   -1.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3307    0.3266   -1.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6417   -0.8183    0.9851 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7544   -2.2590    0.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6412    0.6046    0.7950 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3560   -0.8313    1.8103 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1735   -1.9498   -0.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5210   -0.4649   -1.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4156    0.9167    0.4379 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980   -0.4205    1.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8272   -1.6167   -0.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0860   -0.1154   -1.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4446    4.0826    0.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4178    5.4851    1.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4429    4.4220    1.9999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5246    2.0099    2.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1196   -2.2230    1.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6069   -2.0382    2.8137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8568   -2.8590    2.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7256   -1.1978    3.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8411   -1.9667    0.8032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8040   -1.5236    2.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9947    0.7427    2.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9403    0.5281    0.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8999    0.0926    1.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1812    1.5064    0.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1620   -0.0664   -1.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1618   -1.4195   -0.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2417    1.1703   -2.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0788    0.7502   -1.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1346   -0.4296   -2.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5054   -1.0008   -0.8241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4748   -0.5383   -3.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7471   -0.5217   -3.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3086   -1.8265   -2.7166 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  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 18 13  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  0
  7 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  0
  9 49  1  0
 14 50  1  0
 15 51  1  0
 16 52  1  0
 17 53  1  0
 22 54  1  0
 22 55  1  0
 23 56  1  0
 23 57  1  0
 24 58  1  0
 24 59  1  0
 25 60  1  0
 25 61  1  0
 26 62  1  0
 26 63  1  0
 27 64  1  0
 27 65  1  0
 28 66  1  0
 29 67  1  0
 29 68  1  0
 29 69  1  0
 30 70  1  0
 30 71  1  0
 30 72  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,2-Benzenedicarboxylic acid, diisononyl ester	ChEBI
Enj 2065	ChEBI
Phthalic acid, diisononyl ester	ChEBI
1,2-Benzenedicarboxylate, diisononyl ester	Generator
Phthalate, diisononyl ester	Generator
Diisononyl phthalic acid	Generator
Di-isononylphthalate	MeSH
Bis(7-methyloctyl) benzene-1,2-dicarboxylic acid	Generator
Diisononyl phthalate	MeSH

Chemical Formula

C₂₆H₄₂O₄

Average Molecular Weight

418.618

Monoisotopic Molecular Weight

418.308309832

IUPAC Name

1,2-bis(7-methyloctyl) benzene-1,2-dicarboxylate

Traditional Name

diisononyl phthalate

CAS Registry Number

Not Available

SMILES

CC(C)CCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCC(C)C

InChI Identifier

InChI=1S/C26H42O4/c1-21(2)15-9-5-7-13-19-29-25(27)23-17-11-12-18-24(23)26(28)30-20-14-8-6-10-16-22(3)4/h11-12,17-18,21-22H,5-10,13-16,19-20H2,1-4H3

InChI Key

HBGGXOJOCNVPFY-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:35459 )
phthalate ester (CHEBI:35459 )

Ontology

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	7.79	ALOGPS
logP	8.76	ChemAxon
logS	-7.2	ALOGPS
pKa (Strongest Basic)	-6.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	52.6 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	123.76 m³·mol⁻¹	ChemAxon
Polarizability	52.96 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]+	208.803	30932474
DeepCCS	[M-H]-	206.445	30932474
DeepCCS	[M-2H]-	239.823	30932474
DeepCCS	[M+Na]+	215.131	30932474
AllCCS	[M+H]+	210.6	32859911
AllCCS	[M+H-H2O]+	208.8	32859911
AllCCS	[M+NH4]+	212.2	32859911
AllCCS	[M+Na]+	212.6	32859911
AllCCS	[M-H]-	196.2	32859911
AllCCS	[M+Na-2H]-	198.4	32859911
AllCCS	[M+HCOO]-	200.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Diisononyl phthalate	CC(C)CCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCC(C)C	3655.4	Standard polar	33892256
Diisononyl phthalate	CC(C)CCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCC(C)C	2786.8	Standard non polar	33892256
Diisononyl phthalate	CC(C)CCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCC(C)C	2972.0	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 - Diisononyl phthalate GC-MS (Non-derivatized) - 70eV, Positive	splash10-004m-7951000000-46bd32b5688579f98df4	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diisononyl 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 - Diisononyl phthalate 10V, Positive-QTOF	splash10-016r-1341900000-ee6ed04802f394fd4a06	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diisononyl phthalate 20V, Positive-QTOF	splash10-004i-7940100000-52a5caafc74da3300fda	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diisononyl phthalate 40V, Positive-QTOF	splash10-056r-9600000000-6a4fb66e1e323b8239e6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diisononyl phthalate 10V, Negative-QTOF	splash10-014i-0230900000-b35ed4b7314e4929d629	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diisononyl phthalate 20V, Negative-QTOF	splash10-00r7-0690200000-bf36a8e3647dc8cca647	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diisononyl phthalate 40V, Negative-QTOF	splash10-0101-1910000000-11b2ca87a8cb1d85dda0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diisononyl phthalate 10V, Positive-QTOF	splash10-016r-0280900000-9b98e0b65bd1106a2332	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diisononyl phthalate 20V, Positive-QTOF	splash10-00o0-7891300000-d8c37650e2193d639cf1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diisononyl phthalate 40V, Positive-QTOF	splash10-001i-9410000000-7002e70563cc9ad5483d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diisononyl phthalate 10V, Negative-QTOF	splash10-014i-0020900000-57160b05410cd6f05584	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diisononyl phthalate 20V, Negative-QTOF	splash10-00r5-0790200000-32acdc1faf95b9fe7b5d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diisononyl phthalate 40V, Negative-QTOF	splash10-0101-0920000000-1c435f0f68cd1d4cb72c	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

513622

KEGG Compound ID

C15221

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Diisononyl phthalate

METLIN ID

Not Available

PubChem Compound

590836

PDB ID

Not Available

ChEBI ID

35459

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1313411

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 Diisononyl phthalate (HMDB0251352)

MOL for HMDB0251352 (Diisononyl phthalate)

3D MOL for HMDB0251352 (Diisononyl phthalate)

3D SDF for HMDB0251352 (Diisononyl phthalate)

3D-SDF for HMDB0251352 (Diisononyl phthalate)

PDB for HMDB0251352 (Diisononyl phthalate)

3D PDB for HMDB0251352 (Diisononyl phthalate)

SMILES for HMDB0251352 (Diisononyl phthalate)

INCHI for HMDB0251352 (Diisononyl phthalate)

Structure for HMDB0251352 (Diisononyl phthalate)

3D Structure for HMDB0251352 (Diisononyl phthalate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra