NP-MRD: Showing NP-Card for dhpp (NP0198266)

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Record Information

Version

2.0

Created at

2022-09-04 16:41:08 UTC

Updated at

2022-09-04 16:41:08 UTC

NP-MRD ID

NP0198266

Secondary Accession Numbers

None

Natural Product Identification

Common Name

dhpp

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. Diheptyl phthalate is an extremely weak basic (essentially neutral) compound (based on its pKa). dhpp is found in Alternaria kikuchiana and Streptomyces sparsus. dhpp was first documented in 1984 (PMID: 6148222). The diheptyl ester of benzene-1,2-dicarboxylic acid (PMID: 19643158) (PMID: 22687992).

Structure

MOL 3D MOL SDF 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

     RDKit          3D

 60 60  0  0  0  0  0  0  0  0999 V2000
    9.0532   -1.9529    1.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0594   -1.3953    0.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6269   -1.7853    0.5554 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7379   -1.1727   -0.4847 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2772   -1.4513   -0.2838 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7846   -0.9312    1.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9576    0.5512    1.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2882    1.3149    0.2056 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8675    1.2789    0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3363    0.5094    0.8612 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2523    2.0802   -0.9602 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0990    2.8765   -1.7616 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6003    3.6831   -2.7614 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2548    3.7182   -2.9883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5901    2.9551   -2.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0752    2.1377   -1.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0227    1.3639   -0.4479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8076    0.5772    0.4906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3937    1.5143   -0.8116 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3542    0.7649   -0.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7440    1.0439   -0.5941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7010    0.1968    0.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1247    0.3943   -0.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0139   -0.4538    0.6868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6775   -1.9164    0.5671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6160   -2.7152    1.4607 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7939   -1.1331    1.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5570   -2.8140    0.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4905   -2.2082    2.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2172   -1.7541   -0.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0948   -0.2839    0.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5413   -2.9032    0.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3976   -1.4746    1.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0379   -1.6262   -1.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8833   -0.0721   -0.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0442   -2.5334   -0.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7414   -0.9707   -1.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3898   -1.4403    1.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7473   -1.2921    1.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6486    0.8978    2.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0252    0.7955    1.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1644    2.8499   -1.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2640    4.2857   -3.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1125    4.3627   -3.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6431    3.0135   -2.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3152    0.9737    1.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1662   -0.3225   -0.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8088    0.7437   -1.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9998    2.1022   -0.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3846   -0.8626    0.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5219    0.4786    1.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3614    1.4637   -0.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2025    0.1093   -1.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7960   -0.1681    1.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0791   -0.3166    0.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6503   -2.1377    0.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6857   -2.2612   -0.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6318   -2.1613    2.4396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6118   -2.8438    1.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1425   -3.6833    1.6653 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>
NP0198266

> <DATABASE_NAME>
NP-MRD

> <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

$$$$

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

View in JSmol

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 Mass

362.5100 Da

Monoisotopic Mass

362.24571 Da

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

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Alternaria kikuchiana	LOTUS Database	35616633
Streptomyces sparsus	LOTUS Database	35616633

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 )

Physical Properties

State

Not Available

Experimental 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

Predicted 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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C14575

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

19284

PDB ID

Not Available

ChEBI ID

34677

Good Scents ID

Not Available

References

General References

Jin M, Dewa Y, Kawai M, Nishimura J, Saegusa Y, Kemmochi S, Harada T, Shibutani M, Mitsumori K: Induction of liver preneoplastic foci in F344 rats subjected to 28-day oral administration of diheptyl phthalate and its in vivo genotoxic potential. Toxicology. 2009 Oct 1;264(1-2):16-25. doi: 10.1016/j.tox.2009.07.006. Epub 2009 Jul 28. [PubMed:19643158 ]
Nakane F, Kunieda M, Shimizu S, Kobayashi Y, Akane H, Akie Y, Saito A, Noguchi M, Kadota T, Mitsumori K: Twenty-six-week oral toxicity of diheptyl phthalate with special emphasis on its induction of liver proliferative lesions in male F344 rats. J Toxicol Sci. 2012;37(3):527-37. doi: 10.2131/jts.37.527. [PubMed:22687992 ]
Sato M, Adachi T, Tanaka A, Yamaha T: Biochemical studies on phthalic esters. IV. Metabolism of diheptyl phthalate in rats. Drug Metab Dispos. 1984 Jul-Aug;12(4):517-22. [PubMed:6148222 ]
LOTUS database [Link]

Showing NP-Card for dhpp (NP0198266)

MOL for NP0198266 (dhpp)

3D MOL for NP0198266 (dhpp)

3D SDF for NP0198266 (dhpp)

3D-SDF for NP0198266 (dhpp)

PDB for NP0198266 (dhpp)

3D PDB for NP0198266 (dhpp)

SMILES for NP0198266 (dhpp)

INCHI for NP0198266 (dhpp)

Structure for NP0198266 (dhpp)

3D Structure for NP0198266 (dhpp)