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Showing metabocard for Triethyl Phosphate (HMDB0259191)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 21:40:30 UTC
Update Date2022-11-23 22:29:20 UTC
HMDB IDHMDB0259191
Secondary Accession NumbersNone
Metabolite Identification
Common NameTriethyl Phosphate
DescriptionTriethyl phosphate, also known as TEP or ethyl phosphoric acid, 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 very few articles have been published on Triethyl phosphate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Triethyl phosphate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Triethyl 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0259191 (Triethyl Phosphate)

TEN
  Mrv0541 02231216522D          

 11 10  0  0  0  0            999 V2000
   -0.3539   -0.5685    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9372   -1.1517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2295   -1.1517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0160   -1.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5994   -2.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9372    0.0150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7238    0.8119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3071    1.3953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2295    0.0150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0160    0.8119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5994    1.3953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
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3D MOL for HMDB0259191 (Triethyl Phosphate)

HMDB0259191
     RDKit          3D
TRIETHYL PHOSPHATE
 26 25  0  0  0  0  0  0  0  0999 V2000
    3.1312   -2.1293    0.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430   -1.0165    0.3267 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8427   -1.5248    0.4331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2136   -0.2346    0.1073 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.3759    0.0048   -1.3661 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3739    1.1327    0.8769 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0235    2.0122    0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3044    3.3568   -0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6917   -0.6554    0.8318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7595   -0.4476   -0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6600   -1.6517   -0.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1437   -1.6791    0.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9819   -3.0086    0.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0367   -2.4440   -0.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1420   -0.4119   -0.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4058   -0.3926    1.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0520    2.1509    0.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0444    1.6704   -1.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3835    3.8806    0.9586 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7400    3.9522   -0.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7379    3.1170   -0.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4010   -0.1933   -1.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3598    0.4172    0.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2390   -2.3361   -0.8459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7196   -1.3870   -0.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5909   -2.1825    0.8882 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  4  9  1  0
  9 10  1  0
 10 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  7 17  1  0
  7 18  1  0
  8 19  1  0
  8 20  1  0
  8 21  1  0
 10 22  1  0
 10 23  1  0
 11 24  1  0
 11 25  1  0
 11 26  1  0
M  END
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3D SDF for HMDB0259191 (Triethyl Phosphate)

TEN
  Mrv0541 02231216522D          

 11 10  0  0  0  0            999 V2000
   -0.3539   -0.5685    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9372   -1.1517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2295   -1.1517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0160   -1.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5994   -2.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9372    0.0150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7238    0.8119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3071    1.3953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2295    0.0150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0160    0.8119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5994    1.3953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259191

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOP(=O)(OCC)OCC

> <INCHI_IDENTIFIER>
InChI=1S/C6H15O4P/c1-4-8-11(7,9-5-2)10-6-3/h4-6H2,1-3H3

> <INCHI_KEY>
DQWPFSLDHJDLRL-UHFFFAOYSA-N

> <FORMULA>
C6H15O4P

> <MOLECULAR_WEIGHT>
182.1547

> <EXACT_MASS>
182.07079548

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
17.863094576312836

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
triethyl phosphate

> <ALOGPS_LOGP>
0.71

> <JCHEM_LOGP>
1.184202209333333

> <ALOGPS_LOGS>
-1.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-9.055473292731822

> <JCHEM_POLAR_SURFACE_AREA>
44.760000000000005

> <JCHEM_REFRACTIVITY>
42.3446

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.59e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
triethyl phosphate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0259191 (Triethyl Phosphate)

HMDB0259191
     RDKit          3D
TRIETHYL PHOSPHATE
 26 25  0  0  0  0  0  0  0  0999 V2000
    3.1312   -2.1293    0.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430   -1.0165    0.3267 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8427   -1.5248    0.4331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2136   -0.2346    0.1073 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.3759    0.0048   -1.3661 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3739    1.1327    0.8769 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0235    2.0122    0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3044    3.3568   -0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6917   -0.6554    0.8318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7595   -0.4476   -0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6600   -1.6517   -0.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1437   -1.6791    0.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9819   -3.0086    0.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0367   -2.4440   -0.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1420   -0.4119   -0.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4058   -0.3926    1.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0520    2.1509    0.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0444    1.6704   -1.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3835    3.8806    0.9586 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7400    3.9522   -0.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7379    3.1170   -0.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4010   -0.1933   -1.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3598    0.4172    0.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2390   -2.3361   -0.8459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7196   -1.3870   -0.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5909   -2.1825    0.8882 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  4  9  1  0
  9 10  1  0
 10 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  7 17  1  0
  7 18  1  0
  8 19  1  0
  8 20  1  0
  8 21  1  0
 10 22  1  0
 10 23  1  0
 11 24  1  0
 11 25  1  0
 11 26  1  0
M  END
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PDB for HMDB0259191 (Triethyl Phosphate)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: TEN                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  P   UNK     0      -0.661  -1.061   0.000  0.00  0.00           P+0
HETATM    2  O   UNK     0      -1.750  -2.150   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       0.428  -2.150   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       0.030  -3.638   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.119  -4.727   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.750   0.028   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -1.351   1.516   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.440   2.605   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.428   0.028   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.030   1.516   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.119   2.605   0.000  0.00  0.00           C+0
CONECT    1    2    3    6    9                                             
CONECT    2    1                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4                                                            
CONECT    6    1    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    1   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END
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3D PDB for HMDB0259191 (Triethyl Phosphate)

COMPND    HMDB0259191
HETATM    1  C1  UNL     1       3.131  -2.129   0.081  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.143  -1.017   0.327  1.00  0.00           C  
HETATM    3  O1  UNL     1       0.843  -1.525   0.433  1.00  0.00           O  
HETATM    4  P1  UNL     1      -0.214  -0.235   0.107  1.00  0.00           P  
HETATM    5  O2  UNL     1      -0.376   0.005  -1.366  1.00  0.00           O  
HETATM    6  O3  UNL     1       0.374   1.133   0.877  1.00  0.00           O  
HETATM    7  C3  UNL     1       1.023   2.012   0.030  1.00  0.00           C  
HETATM    8  C4  UNL     1       0.304   3.357  -0.005  1.00  0.00           C  
HETATM    9  O4  UNL     1      -1.692  -0.655   0.832  1.00  0.00           O  
HETATM   10  C5  UNL     1      -2.760  -0.448  -0.020  1.00  0.00           C  
HETATM   11  C6  UNL     1      -3.660  -1.652  -0.073  1.00  0.00           C  
HETATM   12  H1  UNL     1       4.144  -1.679   0.158  1.00  0.00           H  
HETATM   13  H2  UNL     1       2.982  -3.009   0.721  1.00  0.00           H  
HETATM   14  H3  UNL     1       3.037  -2.444  -0.990  1.00  0.00           H  
HETATM   15  H4  UNL     1       2.142  -0.412  -0.617  1.00  0.00           H  
HETATM   16  H5  UNL     1       2.406  -0.393   1.212  1.00  0.00           H  
HETATM   17  H6  UNL     1       2.052   2.151   0.450  1.00  0.00           H  
HETATM   18  H7  UNL     1       1.044   1.670  -1.032  1.00  0.00           H  
HETATM   19  H8  UNL     1       0.383   3.881   0.959  1.00  0.00           H  
HETATM   20  H9  UNL     1       0.740   3.952  -0.847  1.00  0.00           H  
HETATM   21  H10 UNL     1      -0.738   3.117  -0.292  1.00  0.00           H  
HETATM   22  H11 UNL     1      -2.401  -0.193  -1.040  1.00  0.00           H  
HETATM   23  H12 UNL     1      -3.360   0.417   0.335  1.00  0.00           H  
HETATM   24  H13 UNL     1      -3.239  -2.336  -0.846  1.00  0.00           H  
HETATM   25  H14 UNL     1      -4.720  -1.387  -0.280  1.00  0.00           H  
HETATM   26  H15 UNL     1      -3.591  -2.182   0.888  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3   15   16
CONECT    3    4
CONECT    4    5    5    6    9
CONECT    6    7
CONECT    7    8   17   18
CONECT    8   19   20   21
CONECT    9   10
CONECT   10   11   22   23
CONECT   11   24   25   26
END
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SMILES for HMDB0259191 (Triethyl Phosphate)

CCOP(=O)(OCC)OCC
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INCHI for HMDB0259191 (Triethyl Phosphate)

InChI=1S/C6H15O4P/c1-4-8-11(7,9-5-2)10-6-3/h4-6H2,1-3H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Ethyl phosphateChEBI
O-Phosphoric acid triethyl esterChEBI
TEPChEBI
Triethoxyphosphine oxideChEBI
TriethylphosphateChEBI
Tris(ethyl) phosphateChEBI
Ethyl phosphoric acidGenerator
O-Phosphate triethyl esterGenerator
Triethylphosphoric acidGenerator
Tris(ethyl) phosphoric acidGenerator
Triethyl phosphoric acidGenerator
Chemical FormulaC6H15O4P
Average Molecular Weight182.1547
Monoisotopic Molecular Weight182.07079548
IUPAC Nametriethyl phosphate
Traditional Nametriethyl phosphate
CAS Registry NumberNot Available
SMILES
CCOP(=O)(OCC)OCC
InChI Identifier
InChI=1S/C6H15O4P/c1-4-8-11(7,9-5-2)10-6-3/h4-6H2,1-3H3
InChI KeyDQWPFSLDHJDLRL-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.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic phosphoric acids and derivatives
Sub ClassPhosphate esters
Direct ParentTrialkyl phosphates
Alternative Parents
Substituents
  • Trialkyl phosphate
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB03347
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID6287
KEGG Compound IDNot Available
BioCyc IDCPD-3703
BiGG IDNot Available
Wikipedia LinkTriethyl_phosphate
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID45927
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1292631
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]