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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 03:44:51 UTC

Update Date

2021-09-26 22:59:58 UTC

HMDB ID

HMDB0249242

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Bis(2-ethylhexyl) hydrogen phosphate

Description

Bis(2-ethylhexyl) hydrogen phosphate, also known as di-2-(ethylhexyl)phosphoric acid or sodium bis(2-ethylhexyl)phosphate, belongs to the class of organic compounds known as dialkyl phosphates. These are organic compounds containing a phosphate group that is linked to exactly two alkyl chain. Based on a literature review a small amount of articles have been published on Bis(2-ethylhexyl) hydrogen phosphate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Bis(2-ethylhexyl) hydrogen phosphate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Bis(2-ethylhexyl) hydrogen phosphate 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

HMDB0249242
     RDKit          3D
Bis(2-ethylhexyl) hydrogen phosphate
 56 55  0  0  0  0  0  0  0  0999 V2000
    6.9869   -1.3325   -0.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4846   -0.3002    0.8951 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1503   -0.8545    1.4242 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1837   -0.8725    0.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4962    0.3753   -0.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2138    1.5956   -0.3058 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2204    2.7636   -0.6177 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1760    0.4346    0.7287 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5596   -0.8141    0.2817 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3558   -0.4260   -0.7692 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.9514   -0.7671   -2.2302 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0569    1.2590   -0.8898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0211   -1.3470   -0.7097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0703   -0.4249   -0.5631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4185   -1.0142   -0.7674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7374   -2.1103    0.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7418   -1.6584    1.5829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3827    0.1654   -0.7337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7798   -0.2554   -1.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6528    1.0082   -0.9564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5406    1.6173    0.4399 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1194   -0.9111   -1.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2816   -2.2205   -0.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9786   -1.6765    0.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4001    0.6409    0.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1537   -0.2069    1.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3254   -1.8192    1.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8662   -0.1251    2.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4169   -1.7058    0.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7181   -1.2218   -0.6684 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0254    0.0907   -1.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7406    2.0131    0.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8349    1.5226   -1.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5869    2.4184   -1.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7806    3.6426   -1.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5848    2.9826    0.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5524    1.2718    0.6417 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4397    0.2076    1.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3126    1.5757   -0.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9320    0.4284   -1.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0469   -0.0113    0.4822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3958   -1.4041   -1.8515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6417   -2.6947   -0.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8957   -2.8597    0.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3396   -0.7333    1.7218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7208   -1.4648    1.9459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1536   -2.5185    2.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3299    0.6764    0.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0496    0.8646   -1.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1971   -0.9743   -0.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9166   -0.6659   -2.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1682    1.7218   -1.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6936    0.8165   -1.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6411    2.2922    0.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4332    2.2271    0.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4279    0.7787    1.1756 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
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
 12 39  1  0
 14 40  1  0
 14 41  1  0
 15 42  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  0
 17 46  1  0
 17 47  1  0
 18 48  1  0
 18 49  1  0
 19 50  1  0
 19 51  1  0
 20 52  1  0
 20 53  1  0
 21 54  1  0
 21 55  1  0
 21 56  1  0
M  END

  Mrv1572004191603182D          

 21 20  0  0  0  0            999 V2000
    9.9000    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0605    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750    2.8579    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 15  7  1  0  0  0  0
 15 11  1  0  0  0  0
 15 13  1  0  0  0  0
 16  8  1  0  0  0  0
 16 12  1  0  0  0  0
 16 14  1  0  0  0  0
 19 13  1  0  0  0  0
 20 14  1  0  0  0  0
 21 17  1  0  0  0  0
 21 18  2  0  0  0  0
 21 19  1  0  0  0  0
 21 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249242

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC(CC)COP(O)(=O)OCC(CC)CCCC

> <INCHI_IDENTIFIER>
InChI=1S/C16H35O4P/c1-5-9-11-15(7-3)13-19-21(17,18)20-14-16(8-4)12-10-6-2/h15-16H,5-14H2,1-4H3,(H,17,18)

> <INCHI_KEY>
SEGLCEQVOFDUPX-UHFFFAOYSA-N

> <FORMULA>
C16H35O4P

> <MOLECULAR_WEIGHT>
322.426

> <EXACT_MASS>
322.227296605

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
37.419475411732954

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
bis[(2-ethylhexyl)oxy]phosphinic acid

> <ALOGPS_LOGP>
5.15

> <JCHEM_LOGP>
5.780973294666666

> <ALOGPS_LOGS>
-3.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9358332664758446

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
87.91290000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.77e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bis[(2-ethylhexyl)oxy]phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249242
     RDKit          3D
Bis(2-ethylhexyl) hydrogen phosphate
 56 55  0  0  0  0  0  0  0  0999 V2000
    6.9869   -1.3325   -0.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4846   -0.3002    0.8951 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1503   -0.8545    1.4242 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1837   -0.8725    0.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4962    0.3753   -0.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2138    1.5956   -0.3058 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2204    2.7636   -0.6177 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1760    0.4346    0.7287 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5596   -0.8141    0.2817 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3558   -0.4260   -0.7692 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.9514   -0.7671   -2.2302 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0569    1.2590   -0.8898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0211   -1.3470   -0.7097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0703   -0.4249   -0.5631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4185   -1.0142   -0.7674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7374   -2.1103    0.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7418   -1.6584    1.5829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3827    0.1654   -0.7337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7798   -0.2554   -1.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6528    1.0082   -0.9564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5406    1.6173    0.4399 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1194   -0.9111   -1.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2816   -2.2205   -0.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9786   -1.6765    0.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4001    0.6409    0.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1537   -0.2069    1.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3254   -1.8192    1.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8662   -0.1251    2.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4169   -1.7058    0.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7181   -1.2218   -0.6684 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0254    0.0907   -1.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7406    2.0131    0.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8349    1.5226   -1.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5869    2.4184   -1.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7806    3.6426   -1.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5848    2.9826    0.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5524    1.2718    0.6417 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4397    0.2076    1.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3126    1.5757   -0.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9320    0.4284   -1.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0469   -0.0113    0.4822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3958   -1.4041   -1.8515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6417   -2.6947   -0.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8957   -2.8597    0.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3396   -0.7333    1.7218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7208   -1.4648    1.9459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1536   -2.5185    2.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3299    0.6764    0.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0496    0.8646   -1.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1971   -0.9743   -0.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9166   -0.6659   -2.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1682    1.7218   -1.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6936    0.8165   -1.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6411    2.2922    0.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4332    2.2271    0.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4279    0.7787    1.1756 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
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
 12 39  1  0
 14 40  1  0
 14 41  1  0
 15 42  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  0
 17 46  1  0
 17 47  1  0
 18 48  1  0
 18 49  1  0
 19 50  1  0
 19 51  1  0
 20 52  1  0
 20 53  1  0
 21 54  1  0
 21 55  1  0
 21 56  1  0
M  END

HEADER    PROTEIN                                 19-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-16         0                                  
HETATM    1  C   UNK     0      18.480  10.669   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.080   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.860  10.669   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.700   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.710   9.336   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.090   9.336   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.470   1.334   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.170   9.336   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.390   1.334   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      15.400   8.002   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.160   2.667   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.090   6.668   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.470   4.001   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.860   8.002   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.700   2.667   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       9.446   6.105   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      12.114   4.565   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      11.550   6.668   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      10.010   4.001   0.000  0.00  0.00           O+0
HETATM   21  P   UNK     0      10.780   5.335   0.000  0.00  0.00           P+0
CONECT    1    5                                                            
CONECT    2    6                                                            
CONECT    3    7                                                            
CONECT    4    8                                                            
CONECT    5    1    9                                                       
CONECT    6    2   10                                                       
CONECT    7    3   15                                                       
CONECT    8    4   16                                                       
CONECT    9    5   11                                                       
CONECT   10    6   12                                                       
CONECT   11    9   15                                                       
CONECT   12   10   16                                                       
CONECT   13   15   19                                                       
CONECT   14   16   20                                                       
CONECT   15    7   11   13                                                  
CONECT   16    8   12   14                                                  
CONECT   17   21                                                            
CONECT   18   21                                                            
CONECT   19   13   21                                                       
CONECT   20   14   21                                                       
CONECT   21   17   18   19   20                                             
MASTER        0    0    0    0    0    0    0    0   21    0   40    0
END

COMPND    HMDB0249242
HETATM    1  C1  UNL     1       6.987  -1.333  -0.137  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.485  -0.300   0.895  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.150  -0.855   1.424  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.184  -0.872   0.302  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.496   0.375  -0.047  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.214   1.596  -0.306  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.220   2.764  -0.618  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.176   0.435   0.729  1.00  0.00           C  
HETATM    9  O1  UNL     1       1.560  -0.814   0.282  1.00  0.00           O  
HETATM   10  P1  UNL     1       0.356  -0.426  -0.769  1.00  0.00           P  
HETATM   11  O2  UNL     1       0.951  -0.767  -2.230  1.00  0.00           O  
HETATM   12  O3  UNL     1       0.057   1.259  -0.890  1.00  0.00           O  
HETATM   13  O4  UNL     1      -1.021  -1.347  -0.710  1.00  0.00           O  
HETATM   14  C9  UNL     1      -2.070  -0.425  -0.563  1.00  0.00           C  
HETATM   15  C10 UNL     1      -3.418  -1.014  -0.767  1.00  0.00           C  
HETATM   16  C11 UNL     1      -3.737  -2.110   0.168  1.00  0.00           C  
HETATM   17  C12 UNL     1      -3.742  -1.658   1.583  1.00  0.00           C  
HETATM   18  C13 UNL     1      -4.383   0.165  -0.734  1.00  0.00           C  
HETATM   19  C14 UNL     1      -5.780  -0.255  -1.021  1.00  0.00           C  
HETATM   20  C15 UNL     1      -6.653   1.008  -0.956  1.00  0.00           C  
HETATM   21  C16 UNL     1      -6.541   1.617   0.440  1.00  0.00           C  
HETATM   22  H1  UNL     1       7.119  -0.911  -1.134  1.00  0.00           H  
HETATM   23  H2  UNL     1       6.282  -2.220  -0.177  1.00  0.00           H  
HETATM   24  H3  UNL     1       7.979  -1.677   0.243  1.00  0.00           H  
HETATM   25  H4  UNL     1       6.400   0.641   0.373  1.00  0.00           H  
HETATM   26  H5  UNL     1       7.154  -0.207   1.753  1.00  0.00           H  
HETATM   27  H6  UNL     1       5.325  -1.819   1.915  1.00  0.00           H  
HETATM   28  H7  UNL     1       4.866  -0.125   2.226  1.00  0.00           H  
HETATM   29  H8  UNL     1       3.417  -1.706   0.421  1.00  0.00           H  
HETATM   30  H9  UNL     1       4.718  -1.222  -0.668  1.00  0.00           H  
HETATM   31  H10 UNL     1       3.025   0.091  -1.144  1.00  0.00           H  
HETATM   32  H11 UNL     1       4.741   2.013   0.594  1.00  0.00           H  
HETATM   33  H12 UNL     1       4.835   1.523  -1.207  1.00  0.00           H  
HETATM   34  H13 UNL     1       2.587   2.418  -1.442  1.00  0.00           H  
HETATM   35  H14 UNL     1       3.781   3.643  -1.007  1.00  0.00           H  
HETATM   36  H15 UNL     1       2.585   2.983   0.253  1.00  0.00           H  
HETATM   37  H16 UNL     1       1.552   1.272   0.642  1.00  0.00           H  
HETATM   38  H17 UNL     1       2.440   0.208   1.810  1.00  0.00           H  
HETATM   39  H18 UNL     1      -0.313   1.576  -0.040  1.00  0.00           H  
HETATM   40  H19 UNL     1      -1.932   0.428  -1.272  1.00  0.00           H  
HETATM   41  H20 UNL     1      -2.047  -0.011   0.482  1.00  0.00           H  
HETATM   42  H21 UNL     1      -3.396  -1.404  -1.851  1.00  0.00           H  
HETATM   43  H22 UNL     1      -4.642  -2.695  -0.136  1.00  0.00           H  
HETATM   44  H23 UNL     1      -2.896  -2.860   0.085  1.00  0.00           H  
HETATM   45  H24 UNL     1      -4.340  -0.733   1.722  1.00  0.00           H  
HETATM   46  H25 UNL     1      -2.721  -1.465   1.946  1.00  0.00           H  
HETATM   47  H26 UNL     1      -4.154  -2.519   2.192  1.00  0.00           H  
HETATM   48  H27 UNL     1      -4.330   0.676   0.227  1.00  0.00           H  
HETATM   49  H28 UNL     1      -4.050   0.865  -1.512  1.00  0.00           H  
HETATM   50  H29 UNL     1      -6.197  -0.974  -0.272  1.00  0.00           H  
HETATM   51  H30 UNL     1      -5.917  -0.666  -2.067  1.00  0.00           H  
HETATM   52  H31 UNL     1      -6.168   1.722  -1.652  1.00  0.00           H  
HETATM   53  H32 UNL     1      -7.694   0.817  -1.255  1.00  0.00           H  
HETATM   54  H33 UNL     1      -5.641   2.292   0.504  1.00  0.00           H  
HETATM   55  H34 UNL     1      -7.433   2.227   0.584  1.00  0.00           H  
HETATM   56  H35 UNL     1      -6.428   0.779   1.176  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3   25   26
CONECT    3    4   27   28
CONECT    4    5   29   30
CONECT    5    6    8   31
CONECT    6    7   32   33
CONECT    7   34   35   36
CONECT    8    9   37   38
CONECT    9   10
CONECT   10   11   11   12   13
CONECT   12   39
CONECT   13   14
CONECT   14   15   40   41
CONECT   15   16   18   42
CONECT   16   17   43   44
CONECT   17   45   46   47
CONECT   18   19   48   49
CONECT   19   20   50   51
CONECT   20   21   52   53
CONECT   21   54   55   56
END

HMDB0249242
     RDKit          3D
Bis(2-ethylhexyl) hydrogen phosphate
 56 55  0  0  0  0  0  0  0  0999 V2000
    6.9869   -1.3325   -0.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4846   -0.3002    0.8951 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1503   -0.8545    1.4242 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1837   -0.8725    0.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4962    0.3753   -0.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2138    1.5956   -0.3058 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2204    2.7636   -0.6177 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1760    0.4346    0.7287 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5596   -0.8141    0.2817 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3558   -0.4260   -0.7692 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.9514   -0.7671   -2.2302 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0569    1.2590   -0.8898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0211   -1.3470   -0.7097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0703   -0.4249   -0.5631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4185   -1.0142   -0.7674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7374   -2.1103    0.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7418   -1.6584    1.5829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3827    0.1654   -0.7337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7798   -0.2554   -1.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6528    1.0082   -0.9564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5406    1.6173    0.4399 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1194   -0.9111   -1.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2816   -2.2205   -0.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9786   -1.6765    0.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4001    0.6409    0.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1537   -0.2069    1.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3254   -1.8192    1.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8662   -0.1251    2.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4169   -1.7058    0.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7181   -1.2218   -0.6684 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0254    0.0907   -1.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7406    2.0131    0.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8349    1.5226   -1.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5869    2.4184   -1.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7806    3.6426   -1.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5848    2.9826    0.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5524    1.2718    0.6417 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4397    0.2076    1.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3126    1.5757   -0.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9320    0.4284   -1.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0469   -0.0113    0.4822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3958   -1.4041   -1.8515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6417   -2.6947   -0.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8957   -2.8597    0.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3396   -0.7333    1.7218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7208   -1.4648    1.9459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1536   -2.5185    2.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3299    0.6764    0.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0496    0.8646   -1.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1971   -0.9743   -0.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9166   -0.6659   -2.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1682    1.7218   -1.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6936    0.8165   -1.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6411    2.2922    0.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4332    2.2271    0.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4279    0.7787    1.1756 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
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
 12 39  1  0
 14 40  1  0
 14 41  1  0
 15 42  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  0
 17 46  1  0
 17 47  1  0
 18 48  1  0
 18 49  1  0
 19 50  1  0
 19 51  1  0
 20 52  1  0
 20 53  1  0
 21 54  1  0
 21 55  1  0
 21 56  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Bis(2-ethylhexyl) hydrogen phosphoric acid	Generator
Di(2-ethylhexyl)phosphate	MeSH
Di-2-(ethylhexyl)phosphoric acid	MeSH
Di-2-(ethylhexyl)phosphoric acid, ammonium salt	MeSH
Di-2-(ethylhexyl)phosphoric acid, potassium salt	MeSH
Di-2-(ethylhexyl)phosphoric acid, sodium salt	MeSH
Sodium bis(2-ethylhexyl)phosphate	MeSH
Bis[(2-ethylhexyl)oxy]phosphinate	Generator

Chemical Formula

C₁₆H₃₅O₄P

Average Molecular Weight

322.426

Monoisotopic Molecular Weight

322.227296605

IUPAC Name

bis[(2-ethylhexyl)oxy]phosphinic acid

Traditional Name

bis[(2-ethylhexyl)oxy]phosphinic acid

CAS Registry Number

Not Available

SMILES

CCCCC(CC)COP(O)(=O)OCC(CC)CCCC

InChI Identifier

InChI=1S/C16H35O4P/c1-5-9-11-15(7-3)13-19-21(17,18)20-14-16(8-4)12-10-6-2/h15-16H,5-14H2,1-4H3,(H,17,18)

InChI Key

SEGLCEQVOFDUPX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dialkyl phosphates. These are organic compounds containing a phosphate group that is linked to exactly two alkyl chain.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic phosphoric acids and derivatives

Sub Class

Phosphate esters

Direct Parent

Dialkyl phosphates

Alternative Parents

Substituents

Dialkyl phosphate
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

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	5.15	ALOGPS
logP	5.78	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	1.94	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	55.76 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	87.91 m³·mol⁻¹	ChemAxon
Polarizability	37.42 Å³	ChemAxon
Number of Rings	0	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]+	175.575	30932474
DeepCCS	[M-H]-	173.217	30932474
DeepCCS	[M-2H]-	206.263	30932474
DeepCCS	[M+Na]+	181.668	30932474
AllCCS	[M+H]+	187.1	32859911
AllCCS	[M+H-H2O]+	184.6	32859911
AllCCS	[M+NH4]+	189.5	32859911
AllCCS	[M+Na]+	190.2	32859911
AllCCS	[M-H]-	178.5	32859911
AllCCS	[M+Na-2H]-	180.0	32859911
AllCCS	[M+HCOO]-	181.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Bis(2-ethylhexyl) hydrogen phosphate	CCCCC(CC)COP(O)(=O)OCC(CC)CCCC	2674.7	Standard polar	33892256
Bis(2-ethylhexyl) hydrogen phosphate	CCCCC(CC)COP(O)(=O)OCC(CC)CCCC	2023.3	Standard non polar	33892256
Bis(2-ethylhexyl) hydrogen phosphate	CCCCC(CC)COP(O)(=O)OCC(CC)CCCC	2092.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Bis(2-ethylhexyl) hydrogen phosphate,1TMS,isomer #1	CCCCC(CC)COP(=O)(OCC(CC)CCCC)O[Si](C)(C)C	2043.2	Semi standard non polar	33892256
Bis(2-ethylhexyl) hydrogen phosphate,1TMS,isomer #1	CCCCC(CC)COP(=O)(OCC(CC)CCCC)O[Si](C)(C)C	2015.4	Standard non polar	33892256
Bis(2-ethylhexyl) hydrogen phosphate,1TMS,isomer #1	CCCCC(CC)COP(=O)(OCC(CC)CCCC)O[Si](C)(C)C	2367.0	Standard polar	33892256
Bis(2-ethylhexyl) hydrogen phosphate,1TBDMS,isomer #1	CCCCC(CC)COP(=O)(OCC(CC)CCCC)O[Si](C)(C)C(C)(C)C	2282.0	Semi standard non polar	33892256
Bis(2-ethylhexyl) hydrogen phosphate,1TBDMS,isomer #1	CCCCC(CC)COP(=O)(OCC(CC)CCCC)O[Si](C)(C)C(C)(C)C	2190.4	Standard non polar	33892256
Bis(2-ethylhexyl) hydrogen phosphate,1TBDMS,isomer #1	CCCCC(CC)COP(=O)(OCC(CC)CCCC)O[Si](C)(C)C(C)(C)C	2481.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Bis(2-ethylhexyl) hydrogen phosphate GC-MS (Non-derivatized) - 70eV, Positive	splash10-08gm-9760000000-a1f7f93b799102421c1d	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bis(2-ethylhexyl) hydrogen phosphate 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - Bis(2-ethylhexyl) hydrogen phosphate 30V, Positive-QTOF	splash10-0002-0900000000-15df13e2309269390a82	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Bis(2-ethylhexyl) hydrogen phosphate 35V, Positive-QTOF	splash10-0002-9000000000-cb2fbe5d63eb46b5bb9d	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Bis(2-ethylhexyl) hydrogen phosphate 35V, Negative-QTOF	splash10-00di-0009000000-cccb2c7fb0a7c20da96b	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bis(2-ethylhexyl) hydrogen phosphate 10V, Positive-QTOF	splash10-03k9-2928000000-d7e9ecc9c5a126db1300	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bis(2-ethylhexyl) hydrogen phosphate 20V, Positive-QTOF	splash10-03di-5900000000-badca35407c96fb19d39	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bis(2-ethylhexyl) hydrogen phosphate 40V, Positive-QTOF	splash10-052f-9200000000-7015723221688dff1db4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bis(2-ethylhexyl) hydrogen phosphate 10V, Negative-QTOF	splash10-00di-1249000000-4bff65220a3cee550550	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bis(2-ethylhexyl) hydrogen phosphate 20V, Negative-QTOF	splash10-056s-9231000000-58aae356e06a93ac2fb8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bis(2-ethylhexyl) hydrogen phosphate 40V, Negative-QTOF	splash10-004j-9000000000-21ac621b0ba9705a0eb7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bis(2-ethylhexyl) hydrogen phosphate 10V, Positive-QTOF	splash10-00di-0109000000-764b4e384a167714159c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bis(2-ethylhexyl) hydrogen phosphate 20V, Positive-QTOF	splash10-03dj-9530000000-d72f296365f2c29fe31d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bis(2-ethylhexyl) hydrogen phosphate 40V, Positive-QTOF	splash10-03di-4900000000-9947fc549ac0c549bb06	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bis(2-ethylhexyl) hydrogen phosphate 10V, Negative-QTOF	splash10-00di-0009000000-e403eb8ce11fdc70ff49	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bis(2-ethylhexyl) hydrogen phosphate 20V, Negative-QTOF	splash10-00di-2039000000-2bea1dd3937c14a90cf9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bis(2-ethylhexyl) hydrogen phosphate 40V, Negative-QTOF	splash10-004i-9000000000-886f13031f45f6f99280	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

8918

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9275

PDB ID

Not Available

ChEBI ID

Not Available

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 Bis(2-ethylhexyl) hydrogen phosphate (HMDB0249242)

MOL for HMDB0249242 (Bis(2-ethylhexyl) hydrogen phosphate)

3D MOL for HMDB0249242 (Bis(2-ethylhexyl) hydrogen phosphate)

3D SDF for HMDB0249242 (Bis(2-ethylhexyl) hydrogen phosphate)

3D-SDF for HMDB0249242 (Bis(2-ethylhexyl) hydrogen phosphate)

PDB for HMDB0249242 (Bis(2-ethylhexyl) hydrogen phosphate)

3D PDB for HMDB0249242 (Bis(2-ethylhexyl) hydrogen phosphate)

SMILES for HMDB0249242 (Bis(2-ethylhexyl) hydrogen phosphate)

INCHI for HMDB0249242 (Bis(2-ethylhexyl) hydrogen phosphate)

Structure for HMDB0249242 (Bis(2-ethylhexyl) hydrogen phosphate)

3D Structure for HMDB0249242 (Bis(2-ethylhexyl) hydrogen phosphate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra