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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 22:13:24 UTC

Update Date

2021-09-26 22:53:23 UTC

HMDB ID

HMDB0245120

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-Ethylhexyl diphenyl phosphate

Description

2-ethylhexyl diphenyl phosphate belongs to the class of organic compounds known as aryl phosphotriesters. These are aryl phosphates in which the phosphate is esterified at exactly three positions. Based on a literature review very few articles have been published on 2-ethylhexyl diphenyl phosphate. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-ethylhexyl diphenyl phosphate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Ethylhexyl diphenyl 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

HMDB0245120
     RDKit          3D
2-Ethylhexyl diphenyl phosphate
 52 53  0  0  0  0  0  0  0  0999 V2000
    6.4078   -0.6769    0.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9733   -0.5565   -0.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0867   -0.4145    0.9327 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6328   -0.3088    0.7645 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0218    0.8197    0.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3209    1.1213   -1.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0216    0.0115   -2.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5046    0.8194    0.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0800   -0.3403   -0.1077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7342   -0.2447    0.2309 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.4817   -0.5372   -1.0471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0583   -1.4729    1.4088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8106   -2.5816    1.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2401   -3.7402    0.6391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9930   -4.8557    0.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3553   -4.8407    0.5366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9499   -3.6902    1.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1732   -2.5920    1.2997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1416    1.2387    0.9267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4918    2.3843    0.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7916    3.5005    1.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1547    4.6984    0.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2268    4.8084   -0.9184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9388    3.7305   -1.7000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5751    2.5328   -1.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5211   -1.7260    0.6154 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4929   -0.0651    1.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1103   -0.3223   -0.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7133   -1.4920   -0.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9371    0.2537   -0.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4453    0.5428    1.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3583   -1.1923    1.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2951   -1.3148    0.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1893   -0.3817    1.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    1.7624    0.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3039    1.5473   -1.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6262    2.0136   -1.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5851    0.1569   -3.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9354    0.0767   -2.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -0.9821   -1.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3690    0.9396    1.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0390    1.6772   -0.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1666   -3.7796    0.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4815   -5.7514   -0.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9512   -5.7362    0.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0200   -3.7084    1.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6499   -1.7053    1.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7541    3.4815    2.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3877    5.5689    1.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5180    5.7750   -1.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0052    3.8507   -2.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3522    1.6978   -1.7133 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
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 10 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 18 13  1  0
 25 20  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  0
  7 39  1  0
  7 40  1  0
  8 41  1  0
  8 42  1  0
 14 43  1  0
 15 44  1  0
 16 45  1  0
 17 46  1  0
 18 47  1  0
 21 48  1  0
 22 49  1  0
 23 50  1  0
 24 51  1  0
 25 52  1  0
M  END


  Mrv1572004191602462D          

 25 26  0  0  0  0            999 V2000
    5.4434   -0.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9184   -0.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559   -0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309   -0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6809   -0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4559    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0434    3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5684    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2184    3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2184    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5684    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9184    0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8059    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2829    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1559    1.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9809    2.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5684    2.0625    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  8  6  2  0  0  0  0
  9  6  1  0  0  0  0
 10  7  2  0  0  0  0
 11  7  1  0  0  0  0
 12  5  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  2  0  0  0  0
 15 10  1  0  0  0  0
 16 11  2  0  0  0  0
 18  4  1  0  0  0  0
 18 12  1  0  0  0  0
 18 17  1  0  0  0  0
 19 13  2  0  0  0  0
 19 14  1  0  0  0  0
 20 15  2  0  0  0  0
 20 16  1  0  0  0  0
 22 17  1  0  0  0  0
 23 19  1  0  0  0  0
 24 20  1  0  0  0  0
 25 21  2  0  0  0  0
 25 22  1  0  0  0  0
 25 23  1  0  0  0  0
 25 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245120

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC(CC)COP(=O)(OC1=CC=CC=C1)OC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H27O4P/c1-3-5-12-18(4-2)17-22-25(21,23-19-13-8-6-9-14-19)24-20-15-10-7-11-16-20/h6-11,13-16,18H,3-5,12,17H2,1-2H3

> <INCHI_KEY>
CGSLYBDCEGBZCG-UHFFFAOYSA-N

> <FORMULA>
C20H27O4P

> <MOLECULAR_WEIGHT>
362.406

> <EXACT_MASS>
362.164696347

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
38.45305153573679

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-ethylhexyl diphenyl phosphate

> <ALOGPS_LOGP>
5.30

> <JCHEM_LOGP>
6.452273078666666

> <ALOGPS_LOGS>
-4.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-9.282876254957284

> <JCHEM_POLAR_SURFACE_AREA>
44.760000000000005

> <JCHEM_REFRACTIVITY>
99.80220000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.64e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
santicizer 141

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0245120
     RDKit          3D
2-Ethylhexyl diphenyl phosphate
 52 53  0  0  0  0  0  0  0  0999 V2000
    6.4078   -0.6769    0.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9733   -0.5565   -0.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0867   -0.4145    0.9327 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6328   -0.3088    0.7645 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0218    0.8197    0.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3209    1.1213   -1.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0216    0.0115   -2.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5046    0.8194    0.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0800   -0.3403   -0.1077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7342   -0.2447    0.2309 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.4817   -0.5372   -1.0471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0583   -1.4729    1.4088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8106   -2.5816    1.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2401   -3.7402    0.6391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9930   -4.8557    0.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3553   -4.8407    0.5366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9499   -3.6902    1.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1732   -2.5920    1.2997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1416    1.2387    0.9267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4918    2.3843    0.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7916    3.5005    1.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1547    4.6984    0.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2268    4.8084   -0.9184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9388    3.7305   -1.7000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5751    2.5328   -1.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5211   -1.7260    0.6154 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4929   -0.0651    1.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1103   -0.3223   -0.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7133   -1.4920   -0.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9371    0.2537   -0.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4453    0.5428    1.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3583   -1.1923    1.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2951   -1.3148    0.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1893   -0.3817    1.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    1.7624    0.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3039    1.5473   -1.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6262    2.0136   -1.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5851    0.1569   -3.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9354    0.0767   -2.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -0.9821   -1.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3690    0.9396    1.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0390    1.6772   -0.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1666   -3.7796    0.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4815   -5.7514   -0.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9512   -5.7362    0.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0200   -3.7084    1.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6499   -1.7053    1.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7541    3.4815    2.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3877    5.5689    1.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5180    5.7750   -1.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0052    3.8507   -2.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3522    1.6978   -1.7133 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
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 10 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 18 13  1  0
 25 20  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  0
  7 39  1  0
  7 40  1  0
  8 41  1  0
  8 42  1  0
 14 43  1  0
 15 44  1  0
 16 45  1  0
 17 46  1  0
 18 47  1  0
 21 48  1  0
 22 49  1  0
 23 50  1  0
 24 51  1  0
 25 52  1  0
M  END

HEADER    PROTEIN                                 19-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-16         0                                  
HETATM    1  C   UNK     0      10.161  -1.485   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.781  -1.485   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.931  -0.151   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.551  -0.151   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.471  -0.151   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      23.251   5.184   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.527   9.240   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      22.481   6.517   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      22.481   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      15.194   8.470   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      17.861   8.470   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.241   1.183   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      20.941   6.517   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      20.941   3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      15.194   6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      17.861   6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      15.551   2.516   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.781   1.183   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      20.171   5.184   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      16.527   6.160   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      19.195   3.080   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      17.091   2.516   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      18.631   5.184   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      16.527   4.620   0.000  0.00  0.00           O+0
HETATM   25  P   UNK     0      17.861   3.850   0.000  0.00  0.00           P+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2   18                                                       
CONECT    5    3   12                                                       
CONECT    6    8    9                                                       
CONECT    7   10   11                                                       
CONECT    8    6   13                                                       
CONECT    9    6   14                                                       
CONECT   10    7   15                                                       
CONECT   11    7   16                                                       
CONECT   12    5   18                                                       
CONECT   13    8   19                                                       
CONECT   14    9   19                                                       
CONECT   15   10   20                                                       
CONECT   16   11   20                                                       
CONECT   17   18   22                                                       
CONECT   18    4   12   17                                                  
CONECT   19   13   14   23                                                  
CONECT   20   15   16   24                                                  
CONECT   21   25                                                            
CONECT   22   17   25                                                       
CONECT   23   19   25                                                       
CONECT   24   20   25                                                       
CONECT   25   21   22   23   24                                             
MASTER        0    0    0    0    0    0    0    0   25    0   52    0
END

COMPND    HMDB0245120
HETATM    1  C1  UNL     1       6.408  -0.677   0.330  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.973  -0.557  -0.241  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.087  -0.414   0.933  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.633  -0.309   0.765  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.022   0.820   0.069  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.321   1.121  -1.339  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.022   0.011  -2.315  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.505   0.819   0.337  1.00  0.00           C  
HETATM    9  O1  UNL     1      -0.080  -0.340  -0.108  1.00  0.00           O  
HETATM   10  P1  UNL     1      -1.734  -0.245   0.231  1.00  0.00           P  
HETATM   11  O2  UNL     1      -2.482  -0.537  -1.047  1.00  0.00           O  
HETATM   12  O3  UNL     1      -2.058  -1.473   1.409  1.00  0.00           O  
HETATM   13  C9  UNL     1      -2.811  -2.582   1.121  1.00  0.00           C  
HETATM   14  C10 UNL     1      -2.240  -3.740   0.639  1.00  0.00           C  
HETATM   15  C11 UNL     1      -2.993  -4.856   0.349  1.00  0.00           C  
HETATM   16  C12 UNL     1      -4.355  -4.841   0.537  1.00  0.00           C  
HETATM   17  C13 UNL     1      -4.950  -3.690   1.019  1.00  0.00           C  
HETATM   18  C14 UNL     1      -4.173  -2.592   1.300  1.00  0.00           C  
HETATM   19  O4  UNL     1      -2.142   1.239   0.927  1.00  0.00           O  
HETATM   20  C15 UNL     1      -2.492   2.384   0.271  1.00  0.00           C  
HETATM   21  C16 UNL     1      -2.792   3.501   1.031  1.00  0.00           C  
HETATM   22  C17 UNL     1      -3.155   4.698   0.445  1.00  0.00           C  
HETATM   23  C18 UNL     1      -3.227   4.808  -0.918  1.00  0.00           C  
HETATM   24  C19 UNL     1      -2.939   3.731  -1.700  1.00  0.00           C  
HETATM   25  C20 UNL     1      -2.575   2.533  -1.097  1.00  0.00           C  
HETATM   26  H1  UNL     1       6.521  -1.726   0.615  1.00  0.00           H  
HETATM   27  H2  UNL     1       6.493  -0.065   1.250  1.00  0.00           H  
HETATM   28  H3  UNL     1       7.110  -0.322  -0.428  1.00  0.00           H  
HETATM   29  H4  UNL     1       4.713  -1.492  -0.784  1.00  0.00           H  
HETATM   30  H5  UNL     1       4.937   0.254  -0.963  1.00  0.00           H  
HETATM   31  H6  UNL     1       4.445   0.543   1.463  1.00  0.00           H  
HETATM   32  H7  UNL     1       4.358  -1.192   1.722  1.00  0.00           H  
HETATM   33  H8  UNL     1       2.295  -1.315   0.346  1.00  0.00           H  
HETATM   34  H9  UNL     1       2.189  -0.382   1.829  1.00  0.00           H  
HETATM   35  H10 UNL     1       2.346   1.762   0.648  1.00  0.00           H  
HETATM   36  H11 UNL     1       3.304   1.547  -1.495  1.00  0.00           H  
HETATM   37  H12 UNL     1       1.626   2.014  -1.594  1.00  0.00           H  
HETATM   38  H13 UNL     1       2.585   0.157  -3.260  1.00  0.00           H  
HETATM   39  H14 UNL     1       0.935   0.077  -2.547  1.00  0.00           H  
HETATM   40  H15 UNL     1       2.246  -0.982  -1.929  1.00  0.00           H  
HETATM   41  H16 UNL     1       0.369   0.940   1.412  1.00  0.00           H  
HETATM   42  H17 UNL     1       0.039   1.677  -0.180  1.00  0.00           H  
HETATM   43  H18 UNL     1      -1.167  -3.780   0.482  1.00  0.00           H  
HETATM   44  H19 UNL     1      -2.481  -5.751  -0.033  1.00  0.00           H  
HETATM   45  H20 UNL     1      -4.951  -5.736   0.303  1.00  0.00           H  
HETATM   46  H21 UNL     1      -6.020  -3.708   1.156  1.00  0.00           H  
HETATM   47  H22 UNL     1      -4.650  -1.705   1.674  1.00  0.00           H  
HETATM   48  H23 UNL     1      -2.754   3.481   2.112  1.00  0.00           H  
HETATM   49  H24 UNL     1      -3.388   5.569   1.064  1.00  0.00           H  
HETATM   50  H25 UNL     1      -3.518   5.775  -1.324  1.00  0.00           H  
HETATM   51  H26 UNL     1      -3.005   3.851  -2.773  1.00  0.00           H  
HETATM   52  H27 UNL     1      -2.352   1.698  -1.713  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3   29   30
CONECT    3    4   31   32
CONECT    4    5   33   34
CONECT    5    6    8   35
CONECT    6    7   36   37
CONECT    7   38   39   40
CONECT    8    9   41   42
CONECT    9   10
CONECT   10   11   11   12   19
CONECT   12   13
CONECT   13   14   14   18
CONECT   14   15   43
CONECT   15   16   16   44
CONECT   16   17   45
CONECT   17   18   18   46
CONECT   18   47
CONECT   19   20
CONECT   20   21   21   25
CONECT   21   22   48
CONECT   22   23   23   49
CONECT   23   24   50
CONECT   24   25   25   51
CONECT   25   52
END

HMDB0245120
     RDKit          3D
2-Ethylhexyl diphenyl phosphate
 52 53  0  0  0  0  0  0  0  0999 V2000
    6.4078   -0.6769    0.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9733   -0.5565   -0.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0867   -0.4145    0.9327 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6328   -0.3088    0.7645 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0218    0.8197    0.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3209    1.1213   -1.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0216    0.0115   -2.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5046    0.8194    0.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0800   -0.3403   -0.1077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7342   -0.2447    0.2309 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.4817   -0.5372   -1.0471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0583   -1.4729    1.4088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8106   -2.5816    1.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2401   -3.7402    0.6391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9930   -4.8557    0.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3553   -4.8407    0.5366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9499   -3.6902    1.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1732   -2.5920    1.2997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1416    1.2387    0.9267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4918    2.3843    0.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7916    3.5005    1.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1547    4.6984    0.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2268    4.8084   -0.9184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9388    3.7305   -1.7000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5751    2.5328   -1.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5211   -1.7260    0.6154 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4929   -0.0651    1.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1103   -0.3223   -0.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7133   -1.4920   -0.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9371    0.2537   -0.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4453    0.5428    1.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3583   -1.1923    1.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2951   -1.3148    0.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1893   -0.3817    1.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    1.7624    0.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3039    1.5473   -1.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6262    2.0136   -1.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5851    0.1569   -3.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9354    0.0767   -2.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -0.9821   -1.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3690    0.9396    1.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0390    1.6772   -0.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1666   -3.7796    0.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4815   -5.7514   -0.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9512   -5.7362    0.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0200   -3.7084    1.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6499   -1.7053    1.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7541    3.4815    2.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3877    5.5689    1.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5180    5.7750   -1.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0052    3.8507   -2.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3522    1.6978   -1.7133 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
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 10 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 18 13  1  0
 25 20  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  0
  7 39  1  0
  7 40  1  0
  8 41  1  0
  8 42  1  0
 14 43  1  0
 15 44  1  0
 16 45  1  0
 17 46  1  0
 18 47  1  0
 21 48  1  0
 22 49  1  0
 23 50  1  0
 24 51  1  0
 25 52  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Ethylhexyl diphenyl phosphoric acid	Generator
2-Ethylhexyldiphenylphosphate	MeSH
Di(2-ethylhexyl)phenylphosphate	MeSH

Chemical Formula

C₂₀H₂₇O₄P

Average Molecular Weight

362.406

Monoisotopic Molecular Weight

362.164696347

IUPAC Name

2-ethylhexyl diphenyl phosphate

Traditional Name

santicizer 141

CAS Registry Number

Not Available

SMILES

CCCCC(CC)COP(=O)(OC1=CC=CC=C1)OC1=CC=CC=C1

InChI Identifier

InChI=1S/C20H27O4P/c1-3-5-12-18(4-2)17-22-25(21,23-19-13-8-6-9-14-19)24-20-15-10-7-11-16-20/h6-11,13-16,18H,3-5,12,17H2,1-2H3

InChI Key

CGSLYBDCEGBZCG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aryl phosphotriesters. These are aryl phosphates in which the phosphate is esterified at exactly three positions.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic phosphoric acids and derivatives

Sub Class

Phosphate esters

Direct Parent

Aryl phosphotriesters

Alternative Parents

Substituents

Aryl phosphotriester
Phenoxy compound
Monoalkyl phosphate
Benzenoid
Alkyl phosphate
Monocyclic benzene moiety
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	5.3	ALOGPS
logP	6.45	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Basic)	-9.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	44.76 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	99.8 m³·mol⁻¹	ChemAxon
Polarizability	38.45 Å³	ChemAxon
Number of Rings	2	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]+	183.609	30932474
DeepCCS	[M-H]-	181.251	30932474
DeepCCS	[M-2H]-	214.624	30932474
DeepCCS	[M+Na]+	190.542	30932474
AllCCS	[M+H]+	188.6	32859911
AllCCS	[M+H-H2O]+	185.7	32859911
AllCCS	[M+NH4]+	191.3	32859911
AllCCS	[M+Na]+	192.0	32859911
AllCCS	[M-H]-	186.2	32859911
AllCCS	[M+Na-2H]-	186.5	32859911
AllCCS	[M+HCOO]-	187.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Ethylhexyl diphenyl phosphate	CCCCC(CC)COP(=O)(OC1=CC=CC=C1)OC1=CC=CC=C1	3311.1	Standard polar	33892256
2-Ethylhexyl diphenyl phosphate	CCCCC(CC)COP(=O)(OC1=CC=CC=C1)OC1=CC=CC=C1	2480.2	Standard non polar	33892256
2-Ethylhexyl diphenyl phosphate	CCCCC(CC)COP(=O)(OC1=CC=CC=C1)OC1=CC=CC=C1	2477.7	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 - 2-Ethylhexyl diphenyl phosphate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0k9t-9076000000-819b5f3960638cd07c5a	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Ethylhexyl diphenyl 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 - 2-Ethylhexyl diphenyl phosphate 60V, Positive-QTOF	splash10-0udj-7920000000-e390ba273b8a717e82b9	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-Ethylhexyl diphenyl phosphate 45V, Positive-QTOF	splash10-0udi-3490000000-0c9e28bb2add3aee08e9	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-Ethylhexyl diphenyl phosphate 15V, Positive-QTOF	splash10-0udi-0190000000-489e937337e8b66d59b8	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-Ethylhexyl diphenyl phosphate 30V, Positive-QTOF	splash10-0udi-0090000000-8bf6bd7f2a30a8427b08	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-Ethylhexyl diphenyl phosphate 60V, Positive-QTOF	splash10-0udj-7920000000-d3ee940c26951951a8cd	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-Ethylhexyl diphenyl phosphate 45V, Positive-QTOF	splash10-0udi-3490000000-6a4a963ff61e76e94d00	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-Ethylhexyl diphenyl phosphate 90V, Positive-QTOF	splash10-0udj-9200000000-731d2f2700c1d1564c23	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-Ethylhexyl diphenyl phosphate 75V, Positive-QTOF	splash10-0f6t-9500000000-80e2610231d24c03ac5d	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-Ethylhexyl diphenyl phosphate 90V, Positive-QTOF	splash10-0udj-9200000000-6904758c4b1b148518a4	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Ethylhexyl diphenyl phosphate 10V, Positive-QTOF	splash10-03di-2729000000-b2fbfcbd4296e6bc7b84	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Ethylhexyl diphenyl phosphate 20V, Positive-QTOF	splash10-03di-6900000000-317b31f66b2fb9d08699	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Ethylhexyl diphenyl phosphate 40V, Positive-QTOF	splash10-052f-9100000000-66d13ebb5fcb3df90ff1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Ethylhexyl diphenyl phosphate 10V, Negative-QTOF	splash10-03xr-0192000000-2d05b449845a326da2c4	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Ethylhexyl diphenyl phosphate 20V, Negative-QTOF	splash10-0fr2-4591000000-c640b07315e68d254148	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Ethylhexyl diphenyl phosphate 40V, Negative-QTOF	splash10-0udl-4910000000-b906f2862e5a8b18ca87	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Ethylhexyl diphenyl phosphate 10V, Negative-QTOF	splash10-03di-0019000000-a6a48ac03832d49f58b4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Ethylhexyl diphenyl phosphate 20V, Negative-QTOF	splash10-0002-1092000000-6a80305e74f819f58be0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Ethylhexyl diphenyl phosphate 40V, Negative-QTOF	splash10-0006-9770000000-01a9fc3e1761bf0880c7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Ethylhexyl diphenyl phosphate 10V, Positive-QTOF	splash10-03di-0029000000-9b48a63ad75713e1f19f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Ethylhexyl diphenyl phosphate 20V, Positive-QTOF	splash10-0nmi-9488000000-a3766266ce3d63bb27db	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Ethylhexyl diphenyl phosphate 40V, Positive-QTOF	splash10-0596-9000000000-37d004e8c86ebf44ef3e	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

14040

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14716

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1310181

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 2-Ethylhexyl diphenyl phosphate (HMDB0245120)

MOL for HMDB0245120 (2-Ethylhexyl diphenyl phosphate)

3D MOL for HMDB0245120 (2-Ethylhexyl diphenyl phosphate)

3D SDF for HMDB0245120 (2-Ethylhexyl diphenyl phosphate)

3D-SDF for HMDB0245120 (2-Ethylhexyl diphenyl phosphate)

PDB for HMDB0245120 (2-Ethylhexyl diphenyl phosphate)

3D PDB for HMDB0245120 (2-Ethylhexyl diphenyl phosphate)

SMILES for HMDB0245120 (2-Ethylhexyl diphenyl phosphate)

INCHI for HMDB0245120 (2-Ethylhexyl diphenyl phosphate)

Structure for HMDB0245120 (2-Ethylhexyl diphenyl phosphate)

3D Structure for HMDB0245120 (2-Ethylhexyl diphenyl phosphate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra