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Showing metabocard for Tripropyl phosphate (HMDB0259269)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 21:46:39 UTC
Update Date2021-09-26 23:16:42 UTC
HMDB IDHMDB0259269
Secondary Accession NumbersNone
Metabolite Identification
Common NameTripropyl phosphate
Descriptiontripropyl phosphate 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 tripropyl phosphate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Tripropyl phosphate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Tripropyl 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 HMDB0259269 (Tripropyl phosphate)


  Mrv1652306031606062D          

 14 13  0  0  0  0            999 V2000
    4.0145   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    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
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  2  0  0  0  0
 14 11  1  0  0  0  0
 14 12  1  0  0  0  0
 14 13  1  0  0  0  0
M  END
Download

3D MOL for HMDB0259269 (Tripropyl phosphate)

HMDB0259269
     RDKit          3D
Tripropyl phosphate
 35 34  0  0  0  0  0  0  0  0999 V2000
   -1.3604    4.3518   -0.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0530    3.0187    0.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9678    2.0305    0.4658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6396    1.2617   -0.6606 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1125   -0.1935   -0.2225 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.1574   -0.2206    1.2980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7308   -1.5322   -0.8290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1096   -2.3086    0.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0178   -3.4465   -0.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4062   -2.8503   -0.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6845   -0.1274   -0.8674 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5312    0.2140    0.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9860    0.2034   -0.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3416   -1.1711   -0.7029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8274    4.2361   -1.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1078    5.1692   -0.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6842    4.5623    0.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8371    3.0963    0.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5630    2.7189   -0.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3552    1.3476    1.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0788    2.5722    0.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6350   -1.6146    0.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1868   -2.6240    0.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9977   -4.2189    0.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7087   -3.8667   -1.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8606   -2.5933    0.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0605   -3.4961   -0.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2356   -1.9276   -0.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1830    1.1802    0.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3988   -0.5698    0.9559 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5622    0.4016    0.7106 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2637    0.9403   -0.9705 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5393   -1.8007    0.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2108   -1.1500   -1.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4524   -1.5928   -1.1968 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  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  5 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  8 22  1  0
  8 23  1  0
  9 24  1  0
  9 25  1  0
 10 26  1  0
 10 27  1  0
 10 28  1  0
 12 29  1  0
 12 30  1  0
 13 31  1  0
 13 32  1  0
 14 33  1  0
 14 34  1  0
 14 35  1  0
M  END
Download

3D SDF for HMDB0259269 (Tripropyl phosphate)


  Mrv1652306031606062D          

 14 13  0  0  0  0            999 V2000
    4.0145   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    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
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  2  0  0  0  0
 14 11  1  0  0  0  0
 14 12  1  0  0  0  0
 14 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259269

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCOP(=O)(OCCC)OCCC

> <INCHI_IDENTIFIER>
InChI=1S/C9H21O4P/c1-4-7-11-14(10,12-8-5-2)13-9-6-3/h4-9H2,1-3H3

> <INCHI_KEY>
RXPQRKFMDQNODS-UHFFFAOYSA-N

> <FORMULA>
C9H21O4P

> <MOLECULAR_WEIGHT>
224.237

> <EXACT_MASS>
224.117746154

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
23.747639960566875

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
tripropyl phosphate

> <ALOGPS_LOGP>
2.37

> <JCHEM_LOGP>
2.7517693943333335

> <ALOGPS_LOGS>
-1.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-9.056904049681794

> <JCHEM_POLAR_SURFACE_AREA>
44.760000000000005

> <JCHEM_REFRACTIVITY>
55.91660000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.06e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tripropyl phosphate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0259269 (Tripropyl phosphate)

HMDB0259269
     RDKit          3D
Tripropyl phosphate
 35 34  0  0  0  0  0  0  0  0999 V2000
   -1.3604    4.3518   -0.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0530    3.0187    0.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9678    2.0305    0.4658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6396    1.2617   -0.6606 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1125   -0.1935   -0.2225 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.1574   -0.2206    1.2980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7308   -1.5322   -0.8290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1096   -2.3086    0.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0178   -3.4465   -0.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4062   -2.8503   -0.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6845   -0.1274   -0.8674 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5312    0.2140    0.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9860    0.2034   -0.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3416   -1.1711   -0.7029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8274    4.2361   -1.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1078    5.1692   -0.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6842    4.5623    0.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8371    3.0963    0.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5630    2.7189   -0.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3552    1.3476    1.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0788    2.5722    0.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6350   -1.6146    0.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1868   -2.6240    0.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9977   -4.2189    0.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7087   -3.8667   -1.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8606   -2.5933    0.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0605   -3.4961   -0.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2356   -1.9276   -0.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1830    1.1802    0.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3988   -0.5698    0.9559 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5622    0.4016    0.7106 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2637    0.9403   -0.9705 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5393   -1.8007    0.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2108   -1.1500   -1.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4524   -1.5928   -1.1968 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  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  5 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  8 22  1  0
  8 23  1  0
  9 24  1  0
  9 25  1  0
 10 26  1  0
 10 27  1  0
 10 28  1  0
 12 29  1  0
 12 30  1  0
 13 31  1  0
 13 32  1  0
 14 33  1  0
 14 34  1  0
 14 35  1  0
M  END
Download

PDB for HMDB0259269 (Tripropyl phosphate)

HEADER    PROTEIN                                 03-JUN-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-JUN-16         0                                  
HETATM    1  C   UNK     0       7.494  -1.897   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.746   3.437   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.461   0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.954  -1.897   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.206   3.437   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.127   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.206   0.770   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.207   1.540   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       3.644  -0.564   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       2.104   2.104   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       1.540   0.000   0.000  0.00  0.00           O+0
HETATM   14  P   UNK     0       2.874   0.770   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   11                                                       
CONECT    8    5   12                                                       
CONECT    9    6   13                                                       
CONECT   10   14                                                            
CONECT   11    7   14                                                       
CONECT   12    8   14                                                       
CONECT   13    9   14                                                       
CONECT   14   10   11   12   13                                             
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END
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3D PDB for HMDB0259269 (Tripropyl phosphate)

COMPND    HMDB0259269
HETATM    1  C1  UNL     1      -1.360   4.352  -0.154  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.053   3.019   0.102  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.968   2.031   0.466  1.00  0.00           C  
HETATM    4  O1  UNL     1      -0.640   1.262  -0.661  1.00  0.00           O  
HETATM    5  P1  UNL     1       0.113  -0.193  -0.223  1.00  0.00           P  
HETATM    6  O2  UNL     1       0.157  -0.221   1.298  1.00  0.00           O  
HETATM    7  O3  UNL     1      -0.731  -1.532  -0.829  1.00  0.00           O  
HETATM    8  C4  UNL     1      -1.110  -2.309   0.262  1.00  0.00           C  
HETATM    9  C5  UNL     1      -2.018  -3.447  -0.113  1.00  0.00           C  
HETATM   10  C6  UNL     1      -3.406  -2.850  -0.313  1.00  0.00           C  
HETATM   11  O4  UNL     1       1.684  -0.127  -0.867  1.00  0.00           O  
HETATM   12  C7  UNL     1       2.531   0.214   0.168  1.00  0.00           C  
HETATM   13  C8  UNL     1       3.986   0.203  -0.207  1.00  0.00           C  
HETATM   14  C9  UNL     1       4.342  -1.171  -0.703  1.00  0.00           C  
HETATM   15  H1  UNL     1      -0.827   4.236  -1.107  1.00  0.00           H  
HETATM   16  H2  UNL     1      -2.108   5.169  -0.243  1.00  0.00           H  
HETATM   17  H3  UNL     1      -0.684   4.562   0.710  1.00  0.00           H  
HETATM   18  H4  UNL     1      -2.837   3.096   0.868  1.00  0.00           H  
HETATM   19  H5  UNL     1      -2.563   2.719  -0.841  1.00  0.00           H  
HETATM   20  H6  UNL     1      -1.355   1.348   1.256  1.00  0.00           H  
HETATM   21  H7  UNL     1      -0.079   2.572   0.870  1.00  0.00           H  
HETATM   22  H8  UNL     1      -1.635  -1.615   0.966  1.00  0.00           H  
HETATM   23  H9  UNL     1      -0.187  -2.624   0.771  1.00  0.00           H  
HETATM   24  H10 UNL     1      -1.998  -4.219   0.669  1.00  0.00           H  
HETATM   25  H11 UNL     1      -1.709  -3.867  -1.084  1.00  0.00           H  
HETATM   26  H12 UNL     1      -3.861  -2.593   0.661  1.00  0.00           H  
HETATM   27  H13 UNL     1      -4.060  -3.496  -0.915  1.00  0.00           H  
HETATM   28  H14 UNL     1      -3.236  -1.928  -0.922  1.00  0.00           H  
HETATM   29  H15 UNL     1       2.183   1.180   0.578  1.00  0.00           H  
HETATM   30  H16 UNL     1       2.399  -0.570   0.956  1.00  0.00           H  
HETATM   31  H17 UNL     1       4.562   0.402   0.711  1.00  0.00           H  
HETATM   32  H18 UNL     1       4.264   0.940  -0.970  1.00  0.00           H  
HETATM   33  H19 UNL     1       4.539  -1.801   0.192  1.00  0.00           H  
HETATM   34  H20 UNL     1       5.211  -1.150  -1.389  1.00  0.00           H  
HETATM   35  H21 UNL     1       3.452  -1.593  -1.197  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3   18   19
CONECT    3    4   20   21
CONECT    4    5
CONECT    5    6    6    7   11
CONECT    7    8
CONECT    8    9   22   23
CONECT    9   10   24   25
CONECT   10   26   27   28
CONECT   11   12
CONECT   12   13   29   30
CONECT   13   14   31   32
CONECT   14   33   34   35
END
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SMILES for HMDB0259269 (Tripropyl phosphate)

CCCOP(=O)(OCCC)OCCC
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INCHI for HMDB0259269 (Tripropyl phosphate)

InChI=1S/C9H21O4P/c1-4-7-11-14(10,12-8-5-2)13-9-6-3/h4-9H2,1-3H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Tripropyl phosphoric acidGenerator
Chemical FormulaC9H21O4P
Average Molecular Weight224.237
Monoisotopic Molecular Weight224.117746154
IUPAC Nametripropyl phosphate
Traditional Nametripropyl phosphate
CAS Registry NumberNot Available
SMILES
CCCOP(=O)(OCCC)OCCC
InChI Identifier
InChI=1S/C9H21O4P/c1-4-7-11-14(10,12-8-5-2)13-9-6-3/h4-9H2,1-3H3
InChI KeyRXPQRKFMDQNODS-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 DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
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
PropertyValueSource
logP2.37ALOGPS
logP2.75ChemAxon
logS-1.3ALOGPS
pKa (Strongest Basic)-9.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area44.76 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity55.92 m³·mol⁻¹ChemAxon
Polarizability23.75 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+148.830932474
DeepCCS[M-H]-144.97230932474
DeepCCS[M-2H]-182.33630932474
DeepCCS[M+Na]+157.88530932474
AllCCS[M+H]+155.432859911
AllCCS[M+H-H2O]+152.032859911
AllCCS[M+NH4]+158.532859911
AllCCS[M+Na]+159.432859911
AllCCS[M-H]-150.332859911
AllCCS[M+Na-2H]-151.932859911
AllCCS[M+HCOO]-153.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Tripropyl phosphateCCCOP(=O)(OCCC)OCCC1841.5Standard polar33892256
Tripropyl phosphateCCCOP(=O)(OCCC)OCCC1349.8Standard non polar33892256
Tripropyl phosphateCCCOP(=O)(OCCC)OCCC1378.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Tripropyl phosphate GC-MS (Non-derivatized) - 70eV, Positivesplash10-001u-2910000000-881a5b4d486b3ac258302021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tripropyl phosphate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Tripropyl phosphate 10V, Positive-QTOFsplash10-001l-0910000000-1a3f5763e13a51b553622021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Tripropyl phosphate 20V, Positive-QTOFsplash10-0006-0900000000-e0480cbbb2ea74c1abc92021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tripropyl phosphate 10V, Positive-QTOFsplash10-002f-9070000000-f61e343302ee5b91ef922019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tripropyl phosphate 20V, Positive-QTOFsplash10-0006-9000000000-ef934d1a30587f7f1d052019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tripropyl phosphate 40V, Positive-QTOFsplash10-0006-9000000000-3927c972f1ee76d5cb2a2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tripropyl phosphate 10V, Negative-QTOFsplash10-00di-0590000000-66ca7f0ef170b9421be62019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tripropyl phosphate 20V, Negative-QTOFsplash10-0089-0910000000-0d090a6f7765d1319c962019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tripropyl phosphate 40V, Negative-QTOFsplash10-000i-0900000000-e9f715303f2416531aac2019-02-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
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 IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID10106
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
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 ]