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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 21:47:11 UTC

Update Date

2022-09-22 17:44:27 UTC

HMDB ID

HMDB0259275

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Tris(2-butoxyethyl) phosphate

Description

tris(2-butoxyethyl) phosphate, also known as TBEP, belongs to the class of organic compounds known as trialkyl phosphates. These are organic compounds containing a phosphate group that is linked to exactly three alkyl chains. Based on a literature review a significant number of articles have been published on tris(2-butoxyethyl) phosphate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Tris(2-butoxyethyl) phosphate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Tris(2-butoxyethyl) 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


  Mrv1572004191602182D          

 26 25  0  0  0  0            999 V2000
    7.5868    5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3993    7.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645    1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1743    4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8118    6.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3493    4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3993    5.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9368    3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8118    5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993    2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8118    3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743    2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3993    2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224    1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6368    3.0789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118    3.6829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3993    4.3974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934    1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4618    2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8118    2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6368    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6368    2.2539    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 18 15  1  0  0  0  0
 20 10  1  0  0  0  0
 20 13  1  0  0  0  0
 21 11  1  0  0  0  0
 21 14  1  0  0  0  0
 22 12  1  0  0  0  0
 22 15  1  0  0  0  0
 23 16  1  0  0  0  0
 24 17  1  0  0  0  0
 25 18  1  0  0  0  0
 26 19  2  0  0  0  0
 26 23  1  0  0  0  0
 26 24  1  0  0  0  0
 26 25  1  0  0  0  0
M  END

HMDB0259275
     RDKit          3D
Tris(2-butoxyethyl) phosphate
 65 64  0  0  0  0  0  0  0  0999 V2000
    8.0610   -3.1060   -0.3097 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7574   -2.4469   -0.7018 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5988   -3.3858   -0.5339 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3387   -2.4649   -0.7630 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5708   -1.5298    0.2654 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4552   -1.5704    1.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2923   -0.9335    0.4284 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1610   -0.8550    1.3726 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1131    0.0897    0.3602 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.8636   -0.3558   -1.1767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3381   -0.4358    0.0080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1116   -1.2040    0.7617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2542   -2.4353   -0.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1615   -3.3863    0.3937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3476   -2.7123   -0.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5639   -3.4106    0.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4674   -4.8351   -0.4245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8965   -5.3646   -0.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6453    1.6102    0.4007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2661    2.6057    0.6845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2840    3.1735   -0.7589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1361    4.1913   -0.9671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5350    5.2125   -0.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2779    6.4913   -0.5672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6586    7.6300    0.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1955    8.9268   -0.4570 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8050   -4.0593    0.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6293   -2.3961    0.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5891   -3.3595   -1.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8115   -2.0559   -1.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5666   -1.5474   -0.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5901   -4.3145   -1.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4636   -3.5749    0.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4236   -3.0574   -0.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4703   -1.9918   -1.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2662   -2.6501    1.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6111   -0.9985    2.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4686    0.0373    0.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8621   -1.5585   -0.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0938   -0.8545    1.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6199   -1.6019    1.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2690   -2.9099   -0.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5680   -2.1281   -1.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1664   -2.8604   -1.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3000   -1.6370    0.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4930   -2.8978   -0.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7090   -3.5585    1.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0900   -4.8917   -1.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7955   -5.4338    0.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0457   -6.1409   -1.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5253   -4.4927   -0.6736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1386   -5.5517    0.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1342    3.3233    1.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2146    2.2143    0.9866 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7177    3.2870   -1.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7962    2.2652   -1.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5283    5.2197   -0.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7429    4.9263    0.9167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3403    6.4077   -0.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9441    6.5948   -1.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4459    7.6091   -0.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8402    7.6476    1.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8086    8.9530   -1.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9417    9.7433    0.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3036    8.7949   -0.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  9 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  0
  7 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 13 43  1  0
 15 44  1  0
 15 45  1  0
 16 46  1  0
 16 47  1  0
 17 48  1  0
 17 49  1  0
 18 50  1  0
 18 51  1  0
 18 52  1  0
 20 53  1  0
 20 54  1  0
 21 55  1  0
 21 56  1  0
 23 57  1  0
 23 58  1  0
 24 59  1  0
 24 60  1  0
 25 61  1  0
 25 62  1  0
 26 63  1  0
 26 64  1  0
 26 65  1  0
M  END


  Mrv1572004191602182D          

 26 25  0  0  0  0            999 V2000
    7.5868    5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3993    7.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645    1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1743    4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8118    6.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3493    4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3993    5.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9368    3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8118    5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993    2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8118    3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743    2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3993    2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224    1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6368    3.0789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118    3.6829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3993    4.3974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934    1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4618    2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8118    2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6368    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6368    2.2539    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 18 15  1  0  0  0  0
 20 10  1  0  0  0  0
 20 13  1  0  0  0  0
 21 11  1  0  0  0  0
 21 14  1  0  0  0  0
 22 12  1  0  0  0  0
 22 15  1  0  0  0  0
 23 16  1  0  0  0  0
 24 17  1  0  0  0  0
 25 18  1  0  0  0  0
 26 19  2  0  0  0  0
 26 23  1  0  0  0  0
 26 24  1  0  0  0  0
 26 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259275

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3

> <INCHI_KEY>
WTLBZVNBAKMVDP-UHFFFAOYSA-N

> <FORMULA>
C18H39O7P

> <MOLECULAR_WEIGHT>
398.477

> <EXACT_MASS>
398.243340594

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
45.1568715282214

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
tris(2-butoxyethyl) phosphate

> <ALOGPS_LOGP>
3.31

> <JCHEM_LOGP>
3.944548864333333

> <ALOGPS_LOGS>
-3.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6618259388326337

> <JCHEM_POLAR_SURFACE_AREA>
72.45000000000002

> <JCHEM_REFRACTIVITY>
102.8501

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.92e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tris(2-butoxyethyl) phosphate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259275
     RDKit          3D
Tris(2-butoxyethyl) phosphate
 65 64  0  0  0  0  0  0  0  0999 V2000
    8.0610   -3.1060   -0.3097 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7574   -2.4469   -0.7018 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5988   -3.3858   -0.5339 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3387   -2.4649   -0.7630 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5708   -1.5298    0.2654 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4552   -1.5704    1.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2923   -0.9335    0.4284 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1610   -0.8550    1.3726 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1131    0.0897    0.3602 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.8636   -0.3558   -1.1767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3381   -0.4358    0.0080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1116   -1.2040    0.7617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2542   -2.4353   -0.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1615   -3.3863    0.3937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3476   -2.7123   -0.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5639   -3.4106    0.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4674   -4.8351   -0.4245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8965   -5.3646   -0.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6453    1.6102    0.4007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2661    2.6057    0.6845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2840    3.1735   -0.7589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1361    4.1913   -0.9671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5350    5.2125   -0.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2779    6.4913   -0.5672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6586    7.6300    0.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1955    8.9268   -0.4570 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8050   -4.0593    0.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6293   -2.3961    0.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5891   -3.3595   -1.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8115   -2.0559   -1.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5666   -1.5474   -0.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5901   -4.3145   -1.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4636   -3.5749    0.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4236   -3.0574   -0.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4703   -1.9918   -1.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2662   -2.6501    1.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6111   -0.9985    2.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4686    0.0373    0.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8621   -1.5585   -0.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0938   -0.8545    1.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6199   -1.6019    1.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2690   -2.9099   -0.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5680   -2.1281   -1.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1664   -2.8604   -1.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3000   -1.6370    0.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4930   -2.8978   -0.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7090   -3.5585    1.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0900   -4.8917   -1.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7955   -5.4338    0.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0457   -6.1409   -1.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5253   -4.4927   -0.6736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1386   -5.5517    0.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1342    3.3233    1.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2146    2.2143    0.9866 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7177    3.2870   -1.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7962    2.2652   -1.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5283    5.2197   -0.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7429    4.9263    0.9167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3403    6.4077   -0.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9441    6.5948   -1.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4459    7.6091   -0.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8402    7.6476    1.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8086    8.9530   -1.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9417    9.7433    0.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3036    8.7949   -0.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  9 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  0
  7 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 13 43  1  0
 15 44  1  0
 15 45  1  0
 16 46  1  0
 16 47  1  0
 17 48  1  0
 17 49  1  0
 18 50  1  0
 18 51  1  0
 18 52  1  0
 20 53  1  0
 20 54  1  0
 21 55  1  0
 21 56  1  0
 23 57  1  0
 23 58  1  0
 24 59  1  0
 24 60  1  0
 25 61  1  0
 25 62  1  0
 26 63  1  0
 26 64  1  0
 26 65  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      14.162   9.542   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.612  13.543   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.414   1.897   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.392   8.208   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.382  12.209   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.080   2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.852   8.208   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.612  10.876   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.746   1.897   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.082   6.875   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.382   9.542   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.413   2.667   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.772   5.541   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.382   6.875   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.255   2.667   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.232   5.541   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.612   5.541   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.588   1.897   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.922   5.747   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       9.542   6.875   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       2.612   8.208   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       0.921   1.897   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       6.462   4.207   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       3.382   4.207   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       4.922   2.667   0.000  0.00  0.00           O+0
HETATM   26  P   UNK     0       4.922   4.207   0.000  0.00  0.00           P+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3    6                                                            
CONECT    4    1    7                                                       
CONECT    5    2    8                                                       
CONECT    6    3    9                                                       
CONECT    7    4   10                                                       
CONECT    8    5   11                                                       
CONECT    9    6   12                                                       
CONECT   10    7   20                                                       
CONECT   11    8   21                                                       
CONECT   12    9   22                                                       
CONECT   13   16   20                                                       
CONECT   14   17   21                                                       
CONECT   15   18   22                                                       
CONECT   16   13   23                                                       
CONECT   17   14   24                                                       
CONECT   18   15   25                                                       
CONECT   19   26                                                            
CONECT   20   10   13                                                       
CONECT   21   11   14                                                       
CONECT   22   12   15                                                       
CONECT   23   16   26                                                       
CONECT   24   17   26                                                       
CONECT   25   18   26                                                       
CONECT   26   19   23   24   25                                             
MASTER        0    0    0    0    0    0    0    0   26    0   50    0
END

COMPND    HMDB0259275
HETATM    1  C1  UNL     1       8.061  -3.106  -0.310  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.757  -2.447  -0.702  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.599  -3.386  -0.534  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.339  -2.465  -0.763  1.00  0.00           C  
HETATM    5  O1  UNL     1       4.571  -1.530   0.265  1.00  0.00           O  
HETATM    6  C5  UNL     1       3.455  -1.570   1.097  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.292  -0.933   0.428  1.00  0.00           C  
HETATM    8  O2  UNL     1       1.161  -0.855   1.373  1.00  0.00           O  
HETATM    9  P1  UNL     1       0.113   0.090   0.360  1.00  0.00           P  
HETATM   10  O3  UNL     1       0.864  -0.356  -1.177  1.00  0.00           O  
HETATM   11  O4  UNL     1      -1.338  -0.436   0.008  1.00  0.00           O  
HETATM   12  C7  UNL     1      -2.112  -1.204   0.762  1.00  0.00           C  
HETATM   13  C8  UNL     1      -2.254  -2.435  -0.235  1.00  0.00           C  
HETATM   14  O5  UNL     1      -3.162  -3.386   0.394  1.00  0.00           O  
HETATM   15  C9  UNL     1      -4.348  -2.712  -0.066  1.00  0.00           C  
HETATM   16  C10 UNL     1      -5.564  -3.411   0.191  1.00  0.00           C  
HETATM   17  C11 UNL     1      -5.467  -4.835  -0.424  1.00  0.00           C  
HETATM   18  C12 UNL     1      -6.897  -5.365  -0.280  1.00  0.00           C  
HETATM   19  O6  UNL     1       0.645   1.610   0.401  1.00  0.00           O  
HETATM   20  C13 UNL     1      -0.266   2.606   0.684  1.00  0.00           C  
HETATM   21  C14 UNL     1      -0.284   3.173  -0.759  1.00  0.00           C  
HETATM   22  O7  UNL     1      -1.136   4.191  -0.967  1.00  0.00           O  
HETATM   23  C15 UNL     1      -0.535   5.213  -0.111  1.00  0.00           C  
HETATM   24  C16 UNL     1      -1.278   6.491  -0.567  1.00  0.00           C  
HETATM   25  C17 UNL     1      -0.659   7.630   0.168  1.00  0.00           C  
HETATM   26  C18 UNL     1      -1.196   8.927  -0.457  1.00  0.00           C  
HETATM   27  H1  UNL     1       7.805  -4.059   0.187  1.00  0.00           H  
HETATM   28  H2  UNL     1       8.629  -2.396   0.322  1.00  0.00           H  
HETATM   29  H3  UNL     1       8.589  -3.359  -1.244  1.00  0.00           H  
HETATM   30  H4  UNL     1       6.811  -2.056  -1.733  1.00  0.00           H  
HETATM   31  H5  UNL     1       6.567  -1.547  -0.032  1.00  0.00           H  
HETATM   32  H6  UNL     1       5.590  -4.314  -1.030  1.00  0.00           H  
HETATM   33  H7  UNL     1       5.464  -3.575   0.607  1.00  0.00           H  
HETATM   34  H8  UNL     1       3.424  -3.057  -0.624  1.00  0.00           H  
HETATM   35  H9  UNL     1       4.470  -1.992  -1.713  1.00  0.00           H  
HETATM   36  H10 UNL     1       3.266  -2.650   1.343  1.00  0.00           H  
HETATM   37  H11 UNL     1       3.611  -0.998   2.062  1.00  0.00           H  
HETATM   38  H12 UNL     1       2.469   0.037   0.026  1.00  0.00           H  
HETATM   39  H13 UNL     1       1.862  -1.558  -0.433  1.00  0.00           H  
HETATM   40  H14 UNL     1      -3.094  -0.855   1.065  1.00  0.00           H  
HETATM   41  H15 UNL     1      -1.620  -1.602   1.675  1.00  0.00           H  
HETATM   42  H16 UNL     1      -1.269  -2.910  -0.180  1.00  0.00           H  
HETATM   43  H17 UNL     1      -2.568  -2.128  -1.193  1.00  0.00           H  
HETATM   44  H18 UNL     1      -4.166  -2.860  -1.254  1.00  0.00           H  
HETATM   45  H19 UNL     1      -4.300  -1.637   0.063  1.00  0.00           H  
HETATM   46  H20 UNL     1      -6.493  -2.898  -0.174  1.00  0.00           H  
HETATM   47  H21 UNL     1      -5.709  -3.559   1.315  1.00  0.00           H  
HETATM   48  H22 UNL     1      -5.090  -4.892  -1.405  1.00  0.00           H  
HETATM   49  H23 UNL     1      -4.795  -5.434   0.281  1.00  0.00           H  
HETATM   50  H24 UNL     1      -7.046  -6.141  -1.014  1.00  0.00           H  
HETATM   51  H25 UNL     1      -7.525  -4.493  -0.674  1.00  0.00           H  
HETATM   52  H26 UNL     1      -7.139  -5.552   0.762  1.00  0.00           H  
HETATM   53  H27 UNL     1       0.134   3.323   1.417  1.00  0.00           H  
HETATM   54  H28 UNL     1      -1.215   2.214   0.987  1.00  0.00           H  
HETATM   55  H29 UNL     1       0.718   3.287  -1.101  1.00  0.00           H  
HETATM   56  H30 UNL     1      -0.796   2.265  -1.291  1.00  0.00           H  
HETATM   57  H31 UNL     1       0.528   5.220  -0.376  1.00  0.00           H  
HETATM   58  H32 UNL     1      -0.743   4.926   0.917  1.00  0.00           H  
HETATM   59  H33 UNL     1      -2.340   6.408  -0.558  1.00  0.00           H  
HETATM   60  H34 UNL     1      -0.944   6.595  -1.669  1.00  0.00           H  
HETATM   61  H35 UNL     1       0.446   7.609  -0.039  1.00  0.00           H  
HETATM   62  H36 UNL     1      -0.840   7.648   1.200  1.00  0.00           H  
HETATM   63  H37 UNL     1      -0.809   8.953  -1.479  1.00  0.00           H  
HETATM   64  H38 UNL     1      -0.942   9.743   0.211  1.00  0.00           H  
HETATM   65  H39 UNL     1      -2.304   8.795  -0.475  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3   30   31
CONECT    3    4   32   33
CONECT    4    5   34   35
CONECT    5    6
CONECT    6    7   36   37
CONECT    7    8   38   39
CONECT    8    9
CONECT    9   10   10   11   19
CONECT   11   12
CONECT   12   13   40   41
CONECT   13   14   42   43
CONECT   14   15
CONECT   15   16   44   45
CONECT   16   17   46   47
CONECT   17   18   48   49
CONECT   18   50   51   52
CONECT   19   20
CONECT   20   21   53   54
CONECT   21   22   55   56
CONECT   22   23
CONECT   23   24   57   58
CONECT   24   25   59   60
CONECT   25   26   61   62
CONECT   26   63   64   65
END

HMDB0259275
     RDKit          3D
Tris(2-butoxyethyl) phosphate
 65 64  0  0  0  0  0  0  0  0999 V2000
    8.0610   -3.1060   -0.3097 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7574   -2.4469   -0.7018 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5988   -3.3858   -0.5339 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3387   -2.4649   -0.7630 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5708   -1.5298    0.2654 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4552   -1.5704    1.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2923   -0.9335    0.4284 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1610   -0.8550    1.3726 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1131    0.0897    0.3602 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.8636   -0.3558   -1.1767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3381   -0.4358    0.0080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1116   -1.2040    0.7617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2542   -2.4353   -0.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1615   -3.3863    0.3937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3476   -2.7123   -0.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5639   -3.4106    0.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4674   -4.8351   -0.4245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8965   -5.3646   -0.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6453    1.6102    0.4007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2661    2.6057    0.6845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2840    3.1735   -0.7589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1361    4.1913   -0.9671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5350    5.2125   -0.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2779    6.4913   -0.5672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6586    7.6300    0.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1955    8.9268   -0.4570 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8050   -4.0593    0.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6293   -2.3961    0.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5891   -3.3595   -1.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8115   -2.0559   -1.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5666   -1.5474   -0.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5901   -4.3145   -1.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4636   -3.5749    0.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4236   -3.0574   -0.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4703   -1.9918   -1.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2662   -2.6501    1.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6111   -0.9985    2.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4686    0.0373    0.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8621   -1.5585   -0.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0938   -0.8545    1.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6199   -1.6019    1.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2690   -2.9099   -0.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5680   -2.1281   -1.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1664   -2.8604   -1.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3000   -1.6370    0.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4930   -2.8978   -0.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7090   -3.5585    1.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0900   -4.8917   -1.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7955   -5.4338    0.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0457   -6.1409   -1.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5253   -4.4927   -0.6736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1386   -5.5517    0.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1342    3.3233    1.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2146    2.2143    0.9866 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7177    3.2870   -1.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7962    2.2652   -1.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5283    5.2197   -0.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7429    4.9263    0.9167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3403    6.4077   -0.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9441    6.5948   -1.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4459    7.6091   -0.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8402    7.6476    1.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8086    8.9530   -1.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9417    9.7433    0.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3036    8.7949   -0.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  9 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  0
  7 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 13 43  1  0
 15 44  1  0
 15 45  1  0
 16 46  1  0
 16 47  1  0
 17 48  1  0
 17 49  1  0
 18 50  1  0
 18 51  1  0
 18 52  1  0
 20 53  1  0
 20 54  1  0
 21 55  1  0
 21 56  1  0
 23 57  1  0
 23 58  1  0
 24 59  1  0
 24 60  1  0
 25 61  1  0
 25 62  1  0
 26 63  1  0
 26 64  1  0
 26 65  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Phosphoric acid, tri-(2-butoxyethyl) ester	ChEBI
Phosphoric acid, tris(2-butoxyethyl) ester	ChEBI
TBEP	ChEBI
Tri(2-butoxyethyl) phosphate	ChEBI
Tris(butoxyethyl)phosphate	ChEBI
Phosphate, tri-(2-butoxyethyl) ester	Generator
Phosphate, tris(2-butoxyethyl) ester	Generator
Tri(2-butoxyethyl) phosphoric acid	Generator
Tris(butoxyethyl)phosphoric acid	Generator
Tris(2-butoxyethyl) phosphoric acid	Generator
Tributoxyethyl phosphate	MeSH

Chemical Formula

C₁₈H₃₉O₇P

Average Molecular Weight

398.477

Monoisotopic Molecular Weight

398.243340594

IUPAC Name

tris(2-butoxyethyl) phosphate

Traditional Name

tris(2-butoxyethyl) phosphate

CAS Registry Number

Not Available

SMILES

CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC

InChI Identifier

InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3

InChI Key

WTLBZVNBAKMVDP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as trialkyl phosphates. These are organic compounds containing a phosphate group that is linked to exactly three alkyl chains.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic phosphoric acids and derivatives

Sub Class

Phosphate esters

Direct Parent

Trialkyl phosphates

Alternative Parents

Substituents

Trialkyl phosphate
Ether
Dialkyl ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

trialkyl phosphate (CHEBI:35038 )

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	3.31	ALOGPS
logP	3.94	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	72.45 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	102.85 m³·mol⁻¹	ChemAxon
Polarizability	45.16 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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]+	192.212	30932474
DeepCCS	[M-H]-	189.854	30932474
DeepCCS	[M-2H]-	222.739	30932474
DeepCCS	[M+Na]+	198.325	30932474
AllCCS	[M+H]+	200.8	32859911
AllCCS	[M+H-H2O]+	198.9	32859911
AllCCS	[M+NH4]+	202.7	32859911
AllCCS	[M+Na]+	203.2	32859911
AllCCS	[M-H]-	188.6	32859911
AllCCS	[M+Na-2H]-	190.3	32859911
AllCCS	[M+HCOO]-	192.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Tris(2-butoxyethyl) phosphate	CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC	3074.2	Standard polar	33892256
Tris(2-butoxyethyl) phosphate	CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC	2343.9	Standard non polar	33892256
Tris(2-butoxyethyl) phosphate	CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC	2424.8	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 - Tris(2-butoxyethyl) phosphate GC-MS (Non-derivatized) - 70eV, Positive	splash10-06r2-9365000000-f0c256fac77cbaa70aa6	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tris(2-butoxyethyl) 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 - Tris(2-butoxyethyl) phosphate 75V, Positive-QTOF	splash10-0a4i-9000000000-903026d5da742154a43e	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tris(2-butoxyethyl) phosphate 60V, Positive-QTOF	splash10-0a4i-9000000000-5e278d83bcfce2fc8382	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tris(2-butoxyethyl) phosphate 90V, Positive-QTOF	splash10-0a4j-9000000000-7361f8c6e53b14a412af	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tris(2-butoxyethyl) phosphate 35V, Positive-QTOF	splash10-052b-9443000000-9c24286402a25793d597	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tris(2-butoxyethyl) phosphate 90V, Positive-QTOF	splash10-0a4j-9000000000-11c2d01aa5042d39d135	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tris(2-butoxyethyl) phosphate 35V, Positive-QTOF	splash10-0002-9886000000-44ef5c2564cf16253191	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tris(2-butoxyethyl) phosphate 15V, Positive-QTOF	splash10-0002-1890000000-834ad0db20b47fcbc20d	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tris(2-butoxyethyl) phosphate 50V, Positive-QTOF	splash10-00di-0900000000-e28ab0ea4dd76c9a1ccb	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tris(2-butoxyethyl) phosphate 30V, Positive-QTOF	splash10-0pba-9700000000-69fe0fd4d5a38a5a29b8	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tris(2-butoxyethyl) phosphate 45V, Positive-QTOF	splash10-0a4i-9100000000-49eb676caa064babd223	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tris(2-butoxyethyl) phosphate 40V, Positive-QTOF	splash10-006x-0900000000-d49eb63e2d55d660f721	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tris(2-butoxyethyl) phosphate 30V, Positive-QTOF	splash10-0002-0910000000-9602f6aac400d2df6838	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tris(2-butoxyethyl) phosphate 10V, Positive-QTOF	splash10-0002-0019100000-fef24a4897fe7f294896	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tris(2-butoxyethyl) phosphate 20V, Positive-QTOF	splash10-0002-0952000000-a0d846ef3d94dc2576fe	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tris(2-butoxyethyl) phosphate 10V, Positive-QTOF	splash10-0002-3429000000-52fbc8646846e4d96bd1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tris(2-butoxyethyl) phosphate 20V, Positive-QTOF	splash10-0a4j-9433000000-45c32b7a8b80a6cde3ca	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tris(2-butoxyethyl) phosphate 40V, Positive-QTOF	splash10-0a4i-9200000000-62313cf1b852c1c74e6b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tris(2-butoxyethyl) phosphate 10V, Negative-QTOF	splash10-0002-1039000000-1853e7a315e5c85d6549	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tris(2-butoxyethyl) phosphate 20V, Negative-QTOF	splash10-0002-3298000000-f3da74c16a92f40e840f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tris(2-butoxyethyl) phosphate 40V, Negative-QTOF	splash10-002b-4940000000-269f97d9d2a8a50e260a	2016-08-03	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

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

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Urine	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details

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

6292

KEGG Compound ID

C14446

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

35038

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1295051

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 Tris(2-butoxyethyl) phosphate (HMDB0259275)

MOL for HMDB0259275 (Tris(2-butoxyethyl) phosphate)

3D MOL for HMDB0259275 (Tris(2-butoxyethyl) phosphate)

3D SDF for HMDB0259275 (Tris(2-butoxyethyl) phosphate)

3D-SDF for HMDB0259275 (Tris(2-butoxyethyl) phosphate)

PDB for HMDB0259275 (Tris(2-butoxyethyl) phosphate)

3D PDB for HMDB0259275 (Tris(2-butoxyethyl) phosphate)

SMILES for HMDB0259275 (Tris(2-butoxyethyl) phosphate)

INCHI for HMDB0259275 (Tris(2-butoxyethyl) phosphate)

Structure for HMDB0259275 (Tris(2-butoxyethyl) phosphate)

3D Structure for HMDB0259275 (Tris(2-butoxyethyl) phosphate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra