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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:37:12 UTC

Update Date

2021-09-26 23:03:12 UTC

HMDB ID

HMDB0251285

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Diheptyl phthalate

Description

diheptyl phthalate, also known as DHPP or heptyl phthalic acid, 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 diheptyl phthalate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Diheptyl phthalate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Diheptyl 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


  Mrv1533004241504552D          

 26 26  0  0  0  0            999 V2000
   -4.3377   -2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7976   -1.5493    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
   -2.4473   -1.0816    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
   -1.0971   -0.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2870   -0.7698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2531   -0.1461    0.0000 O   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
    1.3333   -1.0816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6033    0.3216    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
    1.8734    1.7248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6835    1.5689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9535    0.7893    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
    2.6835   -0.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4936   -0.7698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4135   -2.0171    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
    3.7637   -1.5493    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
    5.1139   -1.0816    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
    6.4641   -0.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END

HMDB0251285
     RDKit          3D
Diheptyl phthalate
 60 60  0  0  0  0  0  0  0  0999 V2000
    5.7007    1.9726    0.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5903    2.7585   -0.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2428    2.1848   -0.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0989    0.7463   -0.7340 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2997    0.6461   -2.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1990   -0.7342   -2.7644 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8999   -1.4343   -2.5548 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5441   -1.6486   -1.2192 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2243   -2.3617   -0.3024 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3225   -2.8852   -0.7602 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8977   -2.6062    1.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8074   -3.3802    1.8422 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5605   -3.6398    3.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4313   -3.1626    3.7825 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5523   -2.4164    3.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7850   -2.1339    1.6728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2232   -1.3461    0.9922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2735   -0.9826   -0.1899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3505   -0.8892    1.7353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3818   -0.1238    1.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0934   -0.8831    0.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2130   -0.0890   -0.5518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2730    0.3328    0.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3865    1.1168   -0.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9330    2.3874   -0.8890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2753    3.3426    0.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6400    2.5413    0.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4471    1.8922    1.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8262    0.9794   -0.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7933    2.8054   -1.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6098    3.7793   -0.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0301    2.1813    0.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4867    2.8379   -0.7460 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7956    0.1135   -0.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0250    0.4897   -0.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4986    1.2620   -2.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2904    1.0506   -2.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3659   -0.6648   -3.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0689   -1.3403   -2.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1025   -0.7555   -2.9833 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8257   -2.3854   -3.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6752   -3.7404    1.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2716   -4.2348    3.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2655   -3.3845    4.8254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3411   -2.0344    3.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0189    0.2510    1.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9540    0.8090    0.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6175   -1.7565    0.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4567   -1.2622   -0.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7162    0.8378   -0.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5799   -0.6971   -1.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8117    0.8641    1.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7350   -0.5890    0.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0913    1.3991    0.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9709    0.5259   -0.9586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2851    2.2006   -1.7795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8442    2.8850   -1.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4985    3.0374    1.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6765    4.3704   -0.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1740    3.4334   -0.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 16 11  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
 12 42  1  0
 13 43  1  0
 14 44  1  0
 15 45  1  0
 20 46  1  0
 20 47  1  0
 21 48  1  0
 21 49  1  0
 22 50  1  0
 22 51  1  0
 23 52  1  0
 23 53  1  0
 24 54  1  0
 24 55  1  0
 25 56  1  0
 25 57  1  0
 26 58  1  0
 26 59  1  0
 26 60  1  0
M  END


  Mrv1533004241504552D          

 26 26  0  0  0  0            999 V2000
   -4.3377   -2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7976   -1.5493    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
   -2.4473   -1.0816    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
   -1.0971   -0.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2870   -0.7698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2531   -0.1461    0.0000 O   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
    1.3333   -1.0816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6033    0.3216    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
    1.8734    1.7248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6835    1.5689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9535    0.7893    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
    2.6835   -0.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4936   -0.7698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4135   -2.0171    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
    3.7637   -1.5493    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
    5.1139   -1.0816    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
    6.4641   -0.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251285

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C22H34O4/c1-3-5-7-9-13-17-25-21(23)19-15-11-12-16-20(19)22(24)26-18-14-10-8-6-4-2/h11-12,15-16H,3-10,13-14,17-18H2,1-2H3

> <INCHI_KEY>
JQCXWCOOWVGKMT-UHFFFAOYSA-N

> <FORMULA>
C22H34O4

> <MOLECULAR_WEIGHT>
362.51

> <EXACT_MASS>
362.245709575

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
45.10725670877421

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
7.26

> <JCHEM_LOGP>
7.295409763333334

> <ALOGPS_LOGS>
-6.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.65562047271826

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
105.46179999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.37e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
DHPP

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251285
     RDKit          3D
Diheptyl phthalate
 60 60  0  0  0  0  0  0  0  0999 V2000
    5.7007    1.9726    0.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5903    2.7585   -0.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2428    2.1848   -0.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0989    0.7463   -0.7340 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2997    0.6461   -2.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1990   -0.7342   -2.7644 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8999   -1.4343   -2.5548 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5441   -1.6486   -1.2192 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2243   -2.3617   -0.3024 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3225   -2.8852   -0.7602 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8977   -2.6062    1.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8074   -3.3802    1.8422 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5605   -3.6398    3.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4313   -3.1626    3.7825 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5523   -2.4164    3.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7850   -2.1339    1.6728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2232   -1.3461    0.9922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2735   -0.9826   -0.1899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3505   -0.8892    1.7353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3818   -0.1238    1.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0934   -0.8831    0.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2130   -0.0890   -0.5518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2730    0.3328    0.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3865    1.1168   -0.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9330    2.3874   -0.8890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2753    3.3426    0.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6400    2.5413    0.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4471    1.8922    1.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8262    0.9794   -0.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7933    2.8054   -1.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6098    3.7793   -0.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0301    2.1813    0.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4867    2.8379   -0.7460 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7956    0.1135   -0.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0250    0.4897   -0.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4986    1.2620   -2.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2904    1.0506   -2.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3659   -0.6648   -3.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0689   -1.3403   -2.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1025   -0.7555   -2.9833 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8257   -2.3854   -3.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6752   -3.7404    1.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2716   -4.2348    3.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2655   -3.3845    4.8254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3411   -2.0344    3.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0189    0.2510    1.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9540    0.8090    0.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6175   -1.7565    0.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4567   -1.2622   -0.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7162    0.8378   -0.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5799   -0.6971   -1.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8117    0.8641    1.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7350   -0.5890    0.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0913    1.3991    0.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9709    0.5259   -0.9586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2851    2.2006   -1.7795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8442    2.8850   -1.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4985    3.0374    1.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6765    4.3704   -0.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1740    3.4334   -0.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 16 11  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
 12 42  1  0
 13 43  1  0
 14 44  1  0
 15 45  1  0
 20 46  1  0
 20 47  1  0
 21 48  1  0
 21 49  1  0
 22 50  1  0
 22 51  1  0
 23 52  1  0
 23 53  1  0
 24 54  1  0
 24 55  1  0
 25 56  1  0
 25 57  1  0
 26 58  1  0
 26 59  1  0
 26 60  1  0
M  END

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      -8.097  -4.056   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.089  -2.892   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.577  -3.183   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.568  -2.019   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.056  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.048  -1.146   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.536  -1.437   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.472  -0.273   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.985  -0.564   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.489  -2.019   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.993   0.600   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.489   2.055   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.497   3.220   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.009   2.929   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.513   1.473   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.505   0.309   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.009  -1.146   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       6.521  -1.437   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.505  -3.765   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.017  -4.056   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.026  -2.892   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.538  -3.183   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.546  -2.019   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.058  -2.310   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.066  -1.146   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   11   17                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   52    0
END

COMPND    HMDB0251285
HETATM    1  C1  UNL     1       5.701   1.973   0.120  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.590   2.758  -0.542  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.243   2.185  -0.250  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.099   0.746  -0.734  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.300   0.646  -2.209  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.199  -0.734  -2.764  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.900  -1.434  -2.555  1.00  0.00           C  
HETATM    8  O1  UNL     1       1.544  -1.649  -1.219  1.00  0.00           O  
HETATM    9  C8  UNL     1       2.224  -2.362  -0.302  1.00  0.00           C  
HETATM   10  O2  UNL     1       3.323  -2.885  -0.760  1.00  0.00           O  
HETATM   11  C9  UNL     1       1.898  -2.606   1.072  1.00  0.00           C  
HETATM   12  C10 UNL     1       2.807  -3.380   1.842  1.00  0.00           C  
HETATM   13  C11 UNL     1       2.561  -3.640   3.163  1.00  0.00           C  
HETATM   14  C12 UNL     1       1.431  -3.163   3.782  1.00  0.00           C  
HETATM   15  C13 UNL     1       0.552  -2.416   3.042  1.00  0.00           C  
HETATM   16  C14 UNL     1       0.785  -2.134   1.673  1.00  0.00           C  
HETATM   17  C15 UNL     1      -0.223  -1.346   0.992  1.00  0.00           C  
HETATM   18  O3  UNL     1      -0.274  -0.983  -0.190  1.00  0.00           O  
HETATM   19  O4  UNL     1      -1.350  -0.889   1.735  1.00  0.00           O  
HETATM   20  C16 UNL     1      -2.382  -0.124   1.158  1.00  0.00           C  
HETATM   21  C17 UNL     1      -3.093  -0.883   0.093  1.00  0.00           C  
HETATM   22  C18 UNL     1      -4.213  -0.089  -0.552  1.00  0.00           C  
HETATM   23  C19 UNL     1      -5.273   0.333   0.400  1.00  0.00           C  
HETATM   24  C20 UNL     1      -6.386   1.117  -0.234  1.00  0.00           C  
HETATM   25  C21 UNL     1      -5.933   2.387  -0.889  1.00  0.00           C  
HETATM   26  C22 UNL     1      -5.275   3.343   0.052  1.00  0.00           C  
HETATM   27  H1  UNL     1       6.640   2.541   0.039  1.00  0.00           H  
HETATM   28  H2  UNL     1       5.447   1.892   1.212  1.00  0.00           H  
HETATM   29  H3  UNL     1       5.826   0.979  -0.341  1.00  0.00           H  
HETATM   30  H4  UNL     1       4.793   2.805  -1.622  1.00  0.00           H  
HETATM   31  H5  UNL     1       4.610   3.779  -0.084  1.00  0.00           H  
HETATM   32  H6  UNL     1       3.030   2.181   0.819  1.00  0.00           H  
HETATM   33  H7  UNL     1       2.487   2.838  -0.746  1.00  0.00           H  
HETATM   34  H8  UNL     1       3.796   0.113  -0.189  1.00  0.00           H  
HETATM   35  H9  UNL     1       2.025   0.490  -0.493  1.00  0.00           H  
HETATM   36  H10 UNL     1       2.499   1.262  -2.703  1.00  0.00           H  
HETATM   37  H11 UNL     1       4.290   1.051  -2.525  1.00  0.00           H  
HETATM   38  H12 UNL     1       3.366  -0.665  -3.872  1.00  0.00           H  
HETATM   39  H13 UNL     1       4.069  -1.340  -2.377  1.00  0.00           H  
HETATM   40  H14 UNL     1       1.103  -0.755  -2.983  1.00  0.00           H  
HETATM   41  H15 UNL     1       1.826  -2.385  -3.140  1.00  0.00           H  
HETATM   42  H16 UNL     1       3.675  -3.740   1.345  1.00  0.00           H  
HETATM   43  H17 UNL     1       3.272  -4.235   3.733  1.00  0.00           H  
HETATM   44  H18 UNL     1       1.266  -3.385   4.825  1.00  0.00           H  
HETATM   45  H19 UNL     1      -0.341  -2.034   3.517  1.00  0.00           H  
HETATM   46  H20 UNL     1      -3.019   0.251   1.956  1.00  0.00           H  
HETATM   47  H21 UNL     1      -1.954   0.809   0.669  1.00  0.00           H  
HETATM   48  H22 UNL     1      -3.618  -1.756   0.591  1.00  0.00           H  
HETATM   49  H23 UNL     1      -2.457  -1.262  -0.716  1.00  0.00           H  
HETATM   50  H24 UNL     1      -3.716   0.838  -0.965  1.00  0.00           H  
HETATM   51  H25 UNL     1      -4.580  -0.697  -1.399  1.00  0.00           H  
HETATM   52  H26 UNL     1      -4.812   0.864   1.248  1.00  0.00           H  
HETATM   53  H27 UNL     1      -5.735  -0.589   0.828  1.00  0.00           H  
HETATM   54  H28 UNL     1      -7.091   1.399   0.578  1.00  0.00           H  
HETATM   55  H29 UNL     1      -6.971   0.526  -0.959  1.00  0.00           H  
HETATM   56  H30 UNL     1      -5.285   2.201  -1.779  1.00  0.00           H  
HETATM   57  H31 UNL     1      -6.844   2.885  -1.293  1.00  0.00           H  
HETATM   58  H32 UNL     1      -5.498   3.037   1.093  1.00  0.00           H  
HETATM   59  H33 UNL     1      -5.676   4.370  -0.068  1.00  0.00           H  
HETATM   60  H34 UNL     1      -4.174   3.433  -0.124  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3   30   31
CONECT    3    4   32   33
CONECT    4    5   34   35
CONECT    5    6   36   37
CONECT    6    7   38   39
CONECT    7    8   40   41
CONECT    8    9
CONECT    9   10   10   11
CONECT   11   12   12   16
CONECT   12   13   42
CONECT   13   14   14   43
CONECT   14   15   44
CONECT   15   16   16   45
CONECT   16   17
CONECT   17   18   18   19
CONECT   19   20
CONECT   20   21   46   47
CONECT   21   22   48   49
CONECT   22   23   50   51
CONECT   23   24   52   53
CONECT   24   25   54   55
CONECT   25   26   56   57
CONECT   26   58   59   60
END

HMDB0251285
     RDKit          3D
Diheptyl phthalate
 60 60  0  0  0  0  0  0  0  0999 V2000
    5.7007    1.9726    0.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5903    2.7585   -0.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2428    2.1848   -0.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0989    0.7463   -0.7340 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2997    0.6461   -2.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1990   -0.7342   -2.7644 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8999   -1.4343   -2.5548 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5441   -1.6486   -1.2192 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2243   -2.3617   -0.3024 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3225   -2.8852   -0.7602 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8977   -2.6062    1.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8074   -3.3802    1.8422 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5605   -3.6398    3.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4313   -3.1626    3.7825 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5523   -2.4164    3.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7850   -2.1339    1.6728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2232   -1.3461    0.9922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2735   -0.9826   -0.1899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3505   -0.8892    1.7353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3818   -0.1238    1.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0934   -0.8831    0.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2130   -0.0890   -0.5518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2730    0.3328    0.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3865    1.1168   -0.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9330    2.3874   -0.8890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2753    3.3426    0.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6400    2.5413    0.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4471    1.8922    1.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8262    0.9794   -0.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7933    2.8054   -1.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6098    3.7793   -0.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0301    2.1813    0.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4867    2.8379   -0.7460 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7956    0.1135   -0.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0250    0.4897   -0.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4986    1.2620   -2.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2904    1.0506   -2.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3659   -0.6648   -3.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0689   -1.3403   -2.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1025   -0.7555   -2.9833 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8257   -2.3854   -3.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6752   -3.7404    1.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2716   -4.2348    3.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2655   -3.3845    4.8254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3411   -2.0344    3.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0189    0.2510    1.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9540    0.8090    0.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6175   -1.7565    0.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4567   -1.2622   -0.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7162    0.8378   -0.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5799   -0.6971   -1.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8117    0.8641    1.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7350   -0.5890    0.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0913    1.3991    0.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9709    0.5259   -0.9586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2851    2.2006   -1.7795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8442    2.8850   -1.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4985    3.0374    1.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6765    4.3704   -0.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1740    3.4334   -0.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 16 11  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
 12 42  1  0
 13 43  1  0
 14 44  1  0
 15 45  1  0
 20 46  1  0
 20 47  1  0
 21 48  1  0
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 22 50  1  0
 22 51  1  0
 23 52  1  0
 23 53  1  0
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 24 55  1  0
 25 56  1  0
 25 57  1  0
 26 58  1  0
 26 59  1  0
 26 60  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,2-Benzenedicarboxylic acid diheptyl ester	ChEBI
DHPP	ChEBI
Di-N-heptyl phthalate	ChEBI
Di-N-heptylphthalate	ChEBI
Heptyl phthalate	ChEBI
Phthalic acid diheptyl ester	ChEBI
1,2-Benzenedicarboxylate diheptyl ester	Generator
Di-N-heptyl phthalic acid	Generator
Di-N-heptylphthalic acid	Generator
Heptyl phthalic acid	Generator
Phthalate diheptyl ester	Generator
Diheptyl phthalic acid	Generator

Chemical Formula

C₂₂H₃₄O₄

Average Molecular Weight

362.51

Monoisotopic Molecular Weight

362.245709575

IUPAC Name

1,2-diheptyl benzene-1,2-dicarboxylate

Traditional Name

DHPP

CAS Registry Number

Not Available

SMILES

CCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCC

InChI Identifier

InChI=1S/C22H34O4/c1-3-5-7-9-13-17-25-21(23)19-15-11-12-16-20(19)22(24)26-18-14-10-8-6-4-2/h11-12,15-16H,3-10,13-14,17-18H2,1-2H3

InChI Key

JQCXWCOOWVGKMT-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:34677 )
phthalate ester (CHEBI:34677 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	7.26	ALOGPS
logP	7.3	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Basic)	-6.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	52.6 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	105.46 m³·mol⁻¹	ChemAxon
Polarizability	45.11 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]+	196.364	30932474
DeepCCS	[M-H]-	194.006	30932474
DeepCCS	[M-2H]-	226.891	30932474
DeepCCS	[M+Na]+	202.457	30932474
AllCCS	[M+H]+	192.4	32859911
AllCCS	[M+H-H2O]+	190.2	32859911
AllCCS	[M+NH4]+	194.5	32859911
AllCCS	[M+Na]+	195.0	32859911
AllCCS	[M-H]-	187.0	32859911
AllCCS	[M+Na-2H]-	188.3	32859911
AllCCS	[M+HCOO]-	189.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Diheptyl phthalate	CCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCC	3459.2	Standard polar	33892256
Diheptyl phthalate	CCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCC	2524.4	Standard non polar	33892256
Diheptyl phthalate	CCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCC	2663.3	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 - Diheptyl phthalate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-9451000000-a575d7601a2ac3a01726	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diheptyl 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 - Diheptyl phthalate 10V, Positive-QTOF	splash10-03dj-4049000000-76f3226e1e2f4d553f42	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diheptyl phthalate 20V, Positive-QTOF	splash10-0002-9021000000-56fa119c648555608458	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diheptyl phthalate 40V, Positive-QTOF	splash10-0a4m-9100000000-7f712524733e6a22fa70	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diheptyl phthalate 10V, Negative-QTOF	splash10-03di-1039000000-94d15a9dead294df47f2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diheptyl phthalate 20V, Negative-QTOF	splash10-03di-1492000000-92545b83a0626448f46d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diheptyl phthalate 40V, Negative-QTOF	splash10-00r2-4920000000-bb31a80e71f039196af3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diheptyl phthalate 10V, Positive-QTOF	splash10-01ot-0479000000-a629030e676a84850326	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diheptyl phthalate 20V, Positive-QTOF	splash10-00kb-3920000000-854c93cc4da51194b3b3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diheptyl phthalate 40V, Positive-QTOF	splash10-0a4i-9410000000-29c1ab52d370e3e4520b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diheptyl phthalate 10V, Negative-QTOF	splash10-03di-0029000000-c0651dbb5be59cf31256	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diheptyl phthalate 20V, Negative-QTOF	splash10-0300-0791000000-54b5dd01122a1f832b5f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diheptyl phthalate 40V, Negative-QTOF	splash10-0100-0920000000-124e99d0c499393023d6	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

18194

KEGG Compound ID

C14575

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

34677

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Diheptyl phthalate (HMDB0251285)

MOL for HMDB0251285 (Diheptyl phthalate)

3D MOL for HMDB0251285 (Diheptyl phthalate)

3D SDF for HMDB0251285 (Diheptyl phthalate)

3D-SDF for HMDB0251285 (Diheptyl phthalate)

PDB for HMDB0251285 (Diheptyl phthalate)

3D PDB for HMDB0251285 (Diheptyl phthalate)

SMILES for HMDB0251285 (Diheptyl phthalate)

INCHI for HMDB0251285 (Diheptyl phthalate)

Structure for HMDB0251285 (Diheptyl phthalate)

3D Structure for HMDB0251285 (Diheptyl phthalate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra