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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:37:18 UTC

Update Date

2021-09-26 23:03:12 UTC

HMDB ID

HMDB0251287

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Dihexyl phthalate

Description

Di-n-hexyl phthalate, also known as dihexyl 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 Di-n-hexyl phthalate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Dihexyl phthalate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Dihexyl 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

HMDB0251287
     RDKit          3D
Dihexyl phthalate
 54 54  0  0  0  0  0  0  0  0999 V2000
   -6.4795    2.0335   -0.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3651    1.6002    1.1791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1948    0.8213    1.6039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9123   -0.4954    1.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6982   -0.4671   -0.4465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3824   -1.8831   -0.8931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2355   -2.3757   -0.2533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9442   -1.8120   -0.4011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9391   -0.8424   -1.1603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8527   -2.4296    0.3316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1520   -3.5509    1.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1482   -4.1549    1.8525 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1430   -3.6884    1.7772 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4353   -2.6037    0.9875 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4198   -1.9603    0.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8038   -0.8288   -0.5581 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1356   -0.0995   -1.2873 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1821   -0.4512   -0.5428 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6430    0.6556   -1.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1541    0.7237   -1.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7386    1.8630   -1.7910 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2145    1.9733   -1.5642 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4889    2.2049   -0.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9848    2.3395    0.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8898    3.1008   -0.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2488    1.5028   -0.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5091    2.1723   -0.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3283    1.0852    1.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3838    2.5302    1.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2468    1.4396    1.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2923    0.6844    2.7321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9216   -0.8405    1.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6108   -1.3056    1.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6166   -0.1540   -1.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2373   -1.8724   -2.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2317   -2.5379   -0.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1855   -3.8947    1.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4009   -5.0069    2.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8879   -4.2039    2.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4524   -2.2275    0.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2284    1.6005   -0.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631    0.5373   -2.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2189    0.8585    0.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5634   -0.2504   -1.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2070    2.7935   -1.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4921    1.7024   -2.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6126    2.8234   -2.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7373    1.0589   -1.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9975    3.1159    0.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1032    1.3320    0.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3128    3.3476   -0.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1390    2.3129    1.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5544    1.5259   -0.3391 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  2  0
  8 10  1  0
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 11 12  1  0
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 13 14  1  0
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 16 18  1  0
 18 19  1  0
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 22 23  1  0
 23 24  1  0
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  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
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 19 42  1  0
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 21 47  1  0
 22 48  1  0
 22 49  1  0
 23 50  1  0
 23 51  1  0
 24 52  1  0
 24 53  1  0
 24 54  1  0
M  END

  Mrv0541 02241205462D          

 24 24  0  0  0  0            999 V2000
   -3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 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
M  END
> <DATABASE_ID>
HMDB0251287

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O4/c1-3-5-7-11-15-23-19(21)17-13-9-10-14-18(17)20(22)24-16-12-8-6-4-2/h9-10,13-14H,3-8,11-12,15-16H2,1-2H3

> <INCHI_KEY>
KCXZNSGUUQJJTR-UHFFFAOYSA-N

> <FORMULA>
C20H30O4

> <MOLECULAR_WEIGHT>
334.4498

> <EXACT_MASS>
334.214409448

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
39.50954903383209

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
6.28

> <JCHEM_LOGP>
6.406272433333333

> <ALOGPS_LOGS>
-5.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.655620472711164

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
96.2598

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.88e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
di-n-hexyl phthalate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251287
     RDKit          3D
Dihexyl phthalate
 54 54  0  0  0  0  0  0  0  0999 V2000
   -6.4795    2.0335   -0.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3651    1.6002    1.1791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1948    0.8213    1.6039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9123   -0.4954    1.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6982   -0.4671   -0.4465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3824   -1.8831   -0.8931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2355   -2.3757   -0.2533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9442   -1.8120   -0.4011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9391   -0.8424   -1.1603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8527   -2.4296    0.3316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1520   -3.5509    1.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1482   -4.1549    1.8525 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1430   -3.6884    1.7772 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4353   -2.6037    0.9875 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4198   -1.9603    0.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8038   -0.8288   -0.5581 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1356   -0.0995   -1.2873 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1821   -0.4512   -0.5428 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6430    0.6556   -1.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1541    0.7237   -1.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7386    1.8630   -1.7910 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2145    1.9733   -1.5642 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4889    2.2049   -0.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9848    2.3395    0.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8898    3.1008   -0.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2488    1.5028   -0.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5091    2.1723   -0.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3283    1.0852    1.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3838    2.5302    1.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2468    1.4396    1.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2923    0.6844    2.7321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9216   -0.8405    1.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6108   -1.3056    1.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9065    0.1978   -0.8026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6166   -0.1540   -1.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2373   -1.8724   -2.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2317   -2.5379   -0.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1855   -3.8947    1.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4009   -5.0069    2.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8879   -4.2039    2.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4524   -2.2275    0.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2284    1.6005   -0.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631    0.5373   -2.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2189    0.8585    0.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5634   -0.2504   -1.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2070    2.7935   -1.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4921    1.7024   -2.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6126    2.8234   -2.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7373    1.0589   -1.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9975    3.1159    0.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1032    1.3320    0.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3128    3.3476   -0.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1390    2.3129    1.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5544    1.5259   -0.3391 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  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
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 15 16  1  0
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 16 18  1  0
 18 19  1  0
 19 20  1  0
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 21 22  1  0
 22 23  1  0
 23 24  1  0
 15 10  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
 11 38  1  0
 12 39  1  0
 13 40  1  0
 14 41  1  0
 19 42  1  0
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 20 44  1  0
 20 45  1  0
 21 46  1  0
 21 47  1  0
 22 48  1  0
 22 49  1  0
 23 50  1  0
 23 51  1  0
 24 52  1  0
 24 53  1  0
 24 54  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -6.668 -11.550   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.335 -10.780   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001  -8.470   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667  -6.160   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.334  -3.850   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.667  -1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334   0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000  -1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.334  -3.850   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       2.667  -1.540   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335  -1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.002  -1.540   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.669  -1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   10   16                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   48    0
END

COMPND    HMDB0251287
HETATM    1  C1  UNL     1      -6.480   2.034  -0.230  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.365   1.600   1.179  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.195   0.821   1.604  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.912  -0.495   1.030  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.698  -0.467  -0.447  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.382  -1.883  -0.893  1.00  0.00           C  
HETATM    7  O1  UNL     1      -3.236  -2.376  -0.253  1.00  0.00           O  
HETATM    8  C7  UNL     1      -1.944  -1.812  -0.401  1.00  0.00           C  
HETATM    9  O2  UNL     1      -1.939  -0.842  -1.160  1.00  0.00           O  
HETATM   10  C8  UNL     1      -0.853  -2.430   0.332  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.152  -3.551   1.148  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.148  -4.155   1.853  1.00  0.00           C  
HETATM   13  C11 UNL     1       1.143  -3.688   1.777  1.00  0.00           C  
HETATM   14  C12 UNL     1       1.435  -2.604   0.988  1.00  0.00           C  
HETATM   15  C13 UNL     1       0.420  -1.960   0.250  1.00  0.00           C  
HETATM   16  C14 UNL     1       0.804  -0.829  -0.558  1.00  0.00           C  
HETATM   17  O3  UNL     1       0.136  -0.099  -1.287  1.00  0.00           O  
HETATM   18  O4  UNL     1       2.182  -0.451  -0.543  1.00  0.00           O  
HETATM   19  C15 UNL     1       2.643   0.656  -1.313  1.00  0.00           C  
HETATM   20  C16 UNL     1       4.154   0.724  -1.023  1.00  0.00           C  
HETATM   21  C17 UNL     1       4.739   1.863  -1.791  1.00  0.00           C  
HETATM   22  C18 UNL     1       6.215   1.973  -1.564  1.00  0.00           C  
HETATM   23  C19 UNL     1       6.489   2.205  -0.106  1.00  0.00           C  
HETATM   24  C20 UNL     1       7.985   2.340   0.157  1.00  0.00           C  
HETATM   25  H1  UNL     1      -6.890   3.101  -0.220  1.00  0.00           H  
HETATM   26  H2  UNL     1      -7.249   1.503  -0.839  1.00  0.00           H  
HETATM   27  H3  UNL     1      -5.509   2.172  -0.766  1.00  0.00           H  
HETATM   28  H4  UNL     1      -7.328   1.085   1.483  1.00  0.00           H  
HETATM   29  H5  UNL     1      -6.384   2.530   1.833  1.00  0.00           H  
HETATM   30  H6  UNL     1      -4.247   1.440   1.537  1.00  0.00           H  
HETATM   31  H7  UNL     1      -5.292   0.684   2.732  1.00  0.00           H  
HETATM   32  H8  UNL     1      -3.922  -0.841   1.468  1.00  0.00           H  
HETATM   33  H9  UNL     1      -5.611  -1.306   1.346  1.00  0.00           H  
HETATM   34  H10 UNL     1      -3.906   0.198  -0.803  1.00  0.00           H  
HETATM   35  H11 UNL     1      -5.617  -0.154  -1.004  1.00  0.00           H  
HETATM   36  H12 UNL     1      -4.237  -1.872  -2.016  1.00  0.00           H  
HETATM   37  H13 UNL     1      -5.232  -2.538  -0.716  1.00  0.00           H  
HETATM   38  H14 UNL     1      -2.185  -3.895   1.185  1.00  0.00           H  
HETATM   39  H15 UNL     1      -0.401  -5.007   2.467  1.00  0.00           H  
HETATM   40  H16 UNL     1       1.888  -4.204   2.353  1.00  0.00           H  
HETATM   41  H17 UNL     1       2.452  -2.228   0.921  1.00  0.00           H  
HETATM   42  H18 UNL     1       2.228   1.600  -0.897  1.00  0.00           H  
HETATM   43  H19 UNL     1       2.463   0.537  -2.382  1.00  0.00           H  
HETATM   44  H20 UNL     1       4.219   0.859   0.079  1.00  0.00           H  
HETATM   45  H21 UNL     1       4.563  -0.250  -1.292  1.00  0.00           H  
HETATM   46  H22 UNL     1       4.207   2.793  -1.433  1.00  0.00           H  
HETATM   47  H23 UNL     1       4.492   1.702  -2.874  1.00  0.00           H  
HETATM   48  H24 UNL     1       6.613   2.823  -2.174  1.00  0.00           H  
HETATM   49  H25 UNL     1       6.737   1.059  -1.916  1.00  0.00           H  
HETATM   50  H26 UNL     1       5.997   3.116   0.249  1.00  0.00           H  
HETATM   51  H27 UNL     1       6.103   1.332   0.464  1.00  0.00           H  
HETATM   52  H28 UNL     1       8.313   3.348  -0.200  1.00  0.00           H  
HETATM   53  H29 UNL     1       8.139   2.313   1.253  1.00  0.00           H  
HETATM   54  H30 UNL     1       8.554   1.526  -0.339  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3   28   29
CONECT    3    4   30   31
CONECT    4    5   32   33
CONECT    5    6   34   35
CONECT    6    7   36   37
CONECT    7    8
CONECT    8    9    9   10
CONECT   10   11   11   15
CONECT   11   12   38
CONECT   12   13   13   39
CONECT   13   14   40
CONECT   14   15   15   41
CONECT   15   16
CONECT   16   17   17   18
CONECT   18   19
CONECT   19   20   42   43
CONECT   20   21   44   45
CONECT   21   22   46   47
CONECT   22   23   48   49
CONECT   23   24   50   51
CONECT   24   52   53   54
END

HMDB0251287
     RDKit          3D
Dihexyl phthalate
 54 54  0  0  0  0  0  0  0  0999 V2000
   -6.4795    2.0335   -0.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3651    1.6002    1.1791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1948    0.8213    1.6039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9123   -0.4954    1.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6982   -0.4671   -0.4465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3824   -1.8831   -0.8931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2355   -2.3757   -0.2533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9442   -1.8120   -0.4011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9391   -0.8424   -1.1603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8527   -2.4296    0.3316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1520   -3.5509    1.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1482   -4.1549    1.8525 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1430   -3.6884    1.7772 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4353   -2.6037    0.9875 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4198   -1.9603    0.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8038   -0.8288   -0.5581 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1356   -0.0995   -1.2873 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1821   -0.4512   -0.5428 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6430    0.6556   -1.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1541    0.7237   -1.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7386    1.8630   -1.7910 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2145    1.9733   -1.5642 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4889    2.2049   -0.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9848    2.3395    0.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8898    3.1008   -0.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2488    1.5028   -0.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5091    2.1723   -0.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3283    1.0852    1.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3838    2.5302    1.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2468    1.4396    1.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2923    0.6844    2.7321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9216   -0.8405    1.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6108   -1.3056    1.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9065    0.1978   -0.8026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6166   -0.1540   -1.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2373   -1.8724   -2.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2317   -2.5379   -0.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1855   -3.8947    1.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4009   -5.0069    2.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8879   -4.2039    2.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4524   -2.2275    0.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2284    1.6005   -0.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631    0.5373   -2.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2189    0.8585    0.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5634   -0.2504   -1.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2070    2.7935   -1.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4921    1.7024   -2.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6126    2.8234   -2.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7373    1.0589   -1.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9975    3.1159    0.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1032    1.3320    0.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3128    3.3476   -0.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1390    2.3129    1.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5544    1.5259   -0.3391 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  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 15 10  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
 11 38  1  0
 12 39  1  0
 13 40  1  0
 14 41  1  0
 19 42  1  0
 19 43  1  0
 20 44  1  0
 20 45  1  0
 21 46  1  0
 21 47  1  0
 22 48  1  0
 22 49  1  0
 23 50  1  0
 23 51  1  0
 24 52  1  0
 24 53  1  0
 24 54  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Dihexyl 1,2-benzenedicarboxylate	Kegg
Dihexyl phthalate	Kegg
Dihexyl 1,2-benzenedicarboxylic acid	Generator
Dihexyl phthalic acid	Generator
Di-N-hexyl phthalic acid	Generator
Phthalic acid dihexyl ester	MeSH

Chemical Formula

C₂₀H₃₀O₄

Average Molecular Weight

334.4498

Monoisotopic Molecular Weight

334.214409448

IUPAC Name

1,2-dihexyl benzene-1,2-dicarboxylate

Traditional Name

di-n-hexyl phthalate

CAS Registry Number

Not Available

SMILES

CCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCC

InChI Identifier

InChI=1S/C20H30O4/c1-3-5-7-11-15-23-19(21)17-13-9-10-14-18(17)20(22)24-16-12-8-6-4-2/h9-10,13-14H,3-8,11-12,15-16H2,1-2H3

InChI Key

KCXZNSGUUQJJTR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Benzoic acid esters

Alternative Parents

Substituents

Benzoate ester
Benzoyl
Dicarboxylic acid or derivatives
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

2-hydroxyisophthalic acid (CHEBI:34678 )
Phthalates (C14504 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	6.28	ALOGPS
logP	6.41	ChemAxon
logS	-5.9	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	14	ChemAxon
Refractivity	96.26 m³·mol⁻¹	ChemAxon
Polarizability	39.51 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]+	188.864	30932474
DeepCCS	[M-H]-	186.506	30932474
DeepCCS	[M-2H]-	219.391	30932474
DeepCCS	[M+Na]+	194.957	30932474
AllCCS	[M+H]+	184.2	32859911
AllCCS	[M+H-H2O]+	181.7	32859911
AllCCS	[M+NH4]+	186.5	32859911
AllCCS	[M+Na]+	187.2	32859911
AllCCS	[M-H]-	181.0	32859911
AllCCS	[M+Na-2H]-	182.0	32859911
AllCCS	[M+HCOO]-	183.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dihexyl phthalate	CCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCC	3249.6	Standard polar	33892256
Dihexyl phthalate	CCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCC	2337.7	Standard non polar	33892256
Dihexyl phthalate	CCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCC	2446.1	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 - Dihexyl phthalate GC-MS (Non-derivatized) - 70eV, Positive	splash10-053r-9460000000-ca815da48e56acefe225	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihexyl phthalate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0002-8900000000-bef175f60de778e77c81	2014-09-20	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dihexyl phthalate 75V, Positive-QTOF	splash10-006t-2900000000-d639a38dc5a7fece4c0f	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dihexyl phthalate 90V, Positive-QTOF	splash10-01b9-7900000000-4c14e15fa86aeb68fd45	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dihexyl phthalate 75V, Positive-QTOF	splash10-006t-2900000000-903acf8162ec62253b09	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dihexyl phthalate 60V, Positive-QTOF	splash10-0002-0900000000-de0d2b0a25bd619b72db	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dihexyl phthalate 15V, Positive-QTOF	splash10-0002-0900000000-9cbb8ae426e35be18cf5	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dihexyl phthalate 45V, Positive-QTOF	splash10-0002-0900000000-828c2acfd33489c50593	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dihexyl phthalate 30V, Positive-QTOF	splash10-0002-0900000000-bba4a0cd565847d4d706	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihexyl phthalate 10V, Positive-QTOF	splash10-000i-4049000000-8316032be71d5a779d44	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihexyl phthalate 20V, Positive-QTOF	splash10-000i-9031000000-ead16b0dc4835f67b52d	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihexyl phthalate 40V, Positive-QTOF	splash10-0a4u-9100000000-05c553e1eaef77622608	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihexyl phthalate 10V, Negative-QTOF	splash10-001i-1039000000-0232e872834e9e529afa	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihexyl phthalate 20V, Negative-QTOF	splash10-000t-1492000000-849ec7febfb5db3605b6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihexyl phthalate 40V, Negative-QTOF	splash10-060s-4920000000-424736b08a8d2610c17f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihexyl phthalate 10V, Positive-QTOF	splash10-0019-0379000000-9a6cb7a2de60dde9343d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihexyl phthalate 20V, Positive-QTOF	splash10-0f6t-3921000000-f969e59f583680bf29af	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihexyl phthalate 40V, Positive-QTOF	splash10-052f-9410000000-d96aed445d5e61b9f5f7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihexyl phthalate 10V, Negative-QTOF	splash10-001i-0059000000-be2d5aec655f6103f2dc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihexyl phthalate 20V, Negative-QTOF	splash10-05gj-0892000000-e4f68bfca92f1979034f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihexyl phthalate 40V, Negative-QTOF	splash10-00fr-1900000000-2933513aeba376465388	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

6528

KEGG Compound ID

C14504

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

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1342141

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 Dihexyl phthalate (HMDB0251287)

MOL for HMDB0251287 (Dihexyl phthalate)

3D MOL for HMDB0251287 (Dihexyl phthalate)

3D SDF for HMDB0251287 (Dihexyl phthalate)

3D-SDF for HMDB0251287 (Dihexyl phthalate)

PDB for HMDB0251287 (Dihexyl phthalate)

3D PDB for HMDB0251287 (Dihexyl phthalate)

SMILES for HMDB0251287 (Dihexyl phthalate)

INCHI for HMDB0251287 (Dihexyl phthalate)

Structure for HMDB0251287 (Dihexyl phthalate)

3D Structure for HMDB0251287 (Dihexyl phthalate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra