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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:42:54 UTC

Update Date

2021-09-26 22:52:23 UTC

HMDB ID

HMDB0244565

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Tris(1,3-dichloro-2-propyl)phosphate

Description

tris(1,3-dichloropropan-2-yl) 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 tris(1,3-dichloropropan-2-yl) phosphate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Tris(1,3-dichloro-2-propyl)phosphate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Tris(1,3-dichloro-2-propyl)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

HMDB0244565
     RDKit          3D
Tris(1,3-dichloro-2-propyl)phosphate
 35 34  0  0  0  0  0  0  0  0999 V2000
   -0.5087    0.2793    1.3717 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0427   -0.0824    0.0205 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.6132   -0.7112    0.1307 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3945   -0.0380    1.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379    0.5643    0.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    1.7107   -0.8774 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8563   -1.0545    2.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3760   -1.7219    2.8601 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8758   -1.1277   -0.8539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4445   -2.1855   -0.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1525   -3.5370   -0.8103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0304   -4.7350    0.2145 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.9544   -2.0223   -0.3658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5415   -0.5402    0.3588 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1738    1.3830   -0.8281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8923    2.2182   -0.4949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3988    3.5306    0.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6279    4.3629   -1.0873 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6080    2.5660   -1.7774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2236    1.1103   -2.5962 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8181    0.7702    1.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2594   -0.2587   -0.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2198    1.0897    1.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5206   -0.5829    2.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3584   -1.9086    1.6146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2089   -2.2174    0.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5759   -3.6668   -1.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1086   -3.8368   -0.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4608   -2.9179    0.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1339   -1.9891   -1.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5507    1.7106    0.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1197    3.3731    1.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3268    4.1481    0.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8322    2.9999   -2.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4221    3.3170   -1.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  4  7  1  0
  7  8  1  0
  2  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
  2 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  7 24  1  0
  7 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 13 29  1  0
 13 30  1  0
 16 31  1  0
 17 32  1  0
 17 33  1  0
 19 34  1  0
 19 35  1  0
M  END


  Mrv1572004191602522D          

 20 19  0  0  0  0            999 V2000
    3.1895   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    0.4125    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
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.2375    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
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -1.0164    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    1.8414    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -2.0625    0.0000 Cl  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
  7  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  1  1  0  0  0  0
 11  2  1  0  0  0  0
 12  3  1  0  0  0  0
 13  4  1  0  0  0  0
 14  5  1  0  0  0  0
 15  6  1  0  0  0  0
 17  7  1  0  0  0  0
 18  8  1  0  0  0  0
 19  9  1  0  0  0  0
 20 16  2  0  0  0  0
 20 17  1  0  0  0  0
 20 18  1  0  0  0  0
 20 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244565

> <DATABASE_NAME>
hmdb

> <SMILES>
ClCC(CCl)OP(=O)(OC(CCl)CCl)OC(CCl)CCl

> <INCHI_IDENTIFIER>
InChI=1S/C9H15Cl6O4P/c10-1-7(2-11)17-20(16,18-8(3-12)4-13)19-9(5-14)6-15/h7-9H,1-6H2

> <INCHI_KEY>
ASLWPAWFJZFCKF-UHFFFAOYSA-N

> <FORMULA>
C9H15Cl6O4P

> <MOLECULAR_WEIGHT>
430.89

> <EXACT_MASS>
427.8839122

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
34.704551322827754

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
tris(1,3-dichloropropan-2-yl) phosphate

> <ALOGPS_LOGP>
3.26

> <JCHEM_LOGP>
4.280018619333332

> <ALOGPS_LOGS>
-3.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-9.090627703408167

> <JCHEM_POLAR_SURFACE_AREA>
44.760000000000005

> <JCHEM_REFRACTIVITY>
83.16919999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.91e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tris(1,3-dichloropropan-2-yl) phosphate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0244565
     RDKit          3D
Tris(1,3-dichloro-2-propyl)phosphate
 35 34  0  0  0  0  0  0  0  0999 V2000
   -0.5087    0.2793    1.3717 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0427   -0.0824    0.0205 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.6132   -0.7112    0.1307 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3945   -0.0380    1.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379    0.5643    0.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    1.7107   -0.8774 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8563   -1.0545    2.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3760   -1.7219    2.8601 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8758   -1.1277   -0.8539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4445   -2.1855   -0.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1525   -3.5370   -0.8103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0304   -4.7350    0.2145 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.9544   -2.0223   -0.3658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5415   -0.5402    0.3588 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1738    1.3830   -0.8281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8923    2.2182   -0.4949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3988    3.5306    0.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6279    4.3629   -1.0873 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6080    2.5660   -1.7774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2236    1.1103   -2.5962 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8181    0.7702    1.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2594   -0.2587   -0.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2198    1.0897    1.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5206   -0.5829    2.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3584   -1.9086    1.6146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2089   -2.2174    0.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5759   -3.6668   -1.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1086   -3.8368   -0.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4608   -2.9179    0.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1339   -1.9891   -1.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5507    1.7106    0.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1197    3.3731    1.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3268    4.1481    0.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8322    2.9999   -2.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4221    3.3170   -1.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  4  7  1  0
  7  8  1  0
  2  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
  2 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  7 24  1  0
  7 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 13 29  1  0
 13 30  1  0
 16 31  1  0
 17 32  1  0
 17 33  1  0
 19 34  1  0
 19 35  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       5.954  -1.897   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.954   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.206   3.437   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.206  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.874  -2.310   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       1.540  -1.540   0.000  0.00  0.00           C+0
HETATM   10 Cl   UNK     0       7.494  -1.897   0.000  0.00  0.00          Cl+0
HETATM   11 Cl   UNK     0       7.494   0.770   0.000  0.00  0.00          Cl+0
HETATM   12 Cl   UNK     0      -1.746   3.437   0.000  0.00  0.00          Cl+0
HETATM   13 Cl   UNK     0      -1.746   0.770   0.000  0.00  0.00          Cl+0
HETATM   14 Cl   UNK     0      -1.127  -1.540   0.000  0.00  0.00          Cl+0
HETATM   15 Cl   UNK     0       2.874  -3.850   0.000  0.00  0.00          Cl+0
HETATM   16  O   UNK     0       4.207   1.540   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       3.644  -0.564   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       2.104   2.104   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       1.540   0.000   0.000  0.00  0.00           O+0
HETATM   20  P   UNK     0       2.874   0.770   0.000  0.00  0.00           P+0
CONECT    1    7   10                                                       
CONECT    2    7   11                                                       
CONECT    3    8   12                                                       
CONECT    4    8   13                                                       
CONECT    5    9   14                                                       
CONECT    6    9   15                                                       
CONECT    7    1    2   17                                                  
CONECT    8    3    4   18                                                  
CONECT    9    5    6   19                                                  
CONECT   10    1                                                            
CONECT   11    2                                                            
CONECT   12    3                                                            
CONECT   13    4                                                            
CONECT   14    5                                                            
CONECT   15    6                                                            
CONECT   16   20                                                            
CONECT   17    7   20                                                       
CONECT   18    8   20                                                       
CONECT   19    9   20                                                       
CONECT   20   16   17   18   19                                             
MASTER        0    0    0    0    0    0    0    0   20    0   38    0
END

COMPND    HMDB0244565
HETATM    1  O1  UNL     1      -0.509   0.279   1.372  1.00  0.00           O  
HETATM    2  P1  UNL     1       0.043  -0.082   0.020  1.00  0.00           P  
HETATM    3  O2  UNL     1       1.613  -0.711   0.131  1.00  0.00           O  
HETATM    4  C1  UNL     1       2.394  -0.038   1.031  1.00  0.00           C  
HETATM    5  C2  UNL     1       3.638   0.564   0.390  1.00  0.00           C  
HETATM    6 CL1  UNL     1       3.232   1.711  -0.877  1.00  0.00          CL  
HETATM    7  C3  UNL     1       2.856  -1.054   2.085  1.00  0.00           C  
HETATM    8 CL2  UNL     1       1.376  -1.722   2.860  1.00  0.00          CL  
HETATM    9  O3  UNL     1      -0.876  -1.128  -0.854  1.00  0.00           O  
HETATM   10  C4  UNL     1      -1.444  -2.185  -0.229  1.00  0.00           C  
HETATM   11  C5  UNL     1      -1.152  -3.537  -0.810  1.00  0.00           C  
HETATM   12 CL3  UNL     1      -2.030  -4.735   0.214  1.00  0.00          CL  
HETATM   13  C6  UNL     1      -2.954  -2.022  -0.366  1.00  0.00           C  
HETATM   14 CL4  UNL     1      -3.541  -0.540   0.359  1.00  0.00          CL  
HETATM   15  O4  UNL     1       0.174   1.383  -0.828  1.00  0.00           O  
HETATM   16  C7  UNL     1      -0.892   2.218  -0.495  1.00  0.00           C  
HETATM   17  C8  UNL     1      -0.399   3.531   0.100  1.00  0.00           C  
HETATM   18 CL5  UNL     1       0.628   4.363  -1.087  1.00  0.00          CL  
HETATM   19  C9  UNL     1      -1.608   2.566  -1.777  1.00  0.00           C  
HETATM   20 CL6  UNL     1      -2.224   1.110  -2.596  1.00  0.00          CL  
HETATM   21  H1  UNL     1       1.818   0.770   1.484  1.00  0.00           H  
HETATM   22  H2  UNL     1       4.259  -0.259  -0.012  1.00  0.00           H  
HETATM   23  H3  UNL     1       4.220   1.090   1.163  1.00  0.00           H  
HETATM   24  H4  UNL     1       3.521  -0.583   2.814  1.00  0.00           H  
HETATM   25  H5  UNL     1       3.358  -1.909   1.615  1.00  0.00           H  
HETATM   26  H6  UNL     1      -1.209  -2.217   0.848  1.00  0.00           H  
HETATM   27  H7  UNL     1      -1.576  -3.667  -1.827  1.00  0.00           H  
HETATM   28  H8  UNL     1      -0.109  -3.837  -0.777  1.00  0.00           H  
HETATM   29  H9  UNL     1      -3.461  -2.918   0.045  1.00  0.00           H  
HETATM   30  H10 UNL     1      -3.134  -1.989  -1.476  1.00  0.00           H  
HETATM   31  H11 UNL     1      -1.551   1.711   0.238  1.00  0.00           H  
HETATM   32  H12 UNL     1       0.120   3.373   1.071  1.00  0.00           H  
HETATM   33  H13 UNL     1      -1.327   4.148   0.241  1.00  0.00           H  
HETATM   34  H14 UNL     1      -0.832   3.000  -2.460  1.00  0.00           H  
HETATM   35  H15 UNL     1      -2.422   3.317  -1.608  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    9   15
CONECT    3    4
CONECT    4    5    7   21
CONECT    5    6   22   23
CONECT    7    8   24   25
CONECT    9   10
CONECT   10   11   13   26
CONECT   11   12   27   28
CONECT   13   14   29   30
CONECT   15   16
CONECT   16   17   19   31
CONECT   17   18   32   33
CONECT   19   20   34   35
END

HMDB0244565
     RDKit          3D
Tris(1,3-dichloro-2-propyl)phosphate
 35 34  0  0  0  0  0  0  0  0999 V2000
   -0.5087    0.2793    1.3717 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0427   -0.0824    0.0205 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.6132   -0.7112    0.1307 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3945   -0.0380    1.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379    0.5643    0.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    1.7107   -0.8774 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8563   -1.0545    2.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3760   -1.7219    2.8601 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8758   -1.1277   -0.8539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4445   -2.1855   -0.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1525   -3.5370   -0.8103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0304   -4.7350    0.2145 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.9544   -2.0223   -0.3658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5415   -0.5402    0.3588 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1738    1.3830   -0.8281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8923    2.2182   -0.4949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3988    3.5306    0.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6279    4.3629   -1.0873 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6080    2.5660   -1.7774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2236    1.1103   -2.5962 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8181    0.7702    1.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2594   -0.2587   -0.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2198    1.0897    1.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5206   -0.5829    2.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3584   -1.9086    1.6146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2089   -2.2174    0.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5759   -3.6668   -1.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1086   -3.8368   -0.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4608   -2.9179    0.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1339   -1.9891   -1.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5507    1.7106    0.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1197    3.3731    1.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3268    4.1481    0.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8322    2.9999   -2.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4221    3.3170   -1.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  4  7  1  0
  7  8  1  0
  2  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
  2 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  7 24  1  0
  7 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 13 29  1  0
 13 30  1  0
 16 31  1  0
 17 32  1  0
 17 33  1  0
 19 34  1  0
 19 35  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Tris(1,3-dichloropropan-2-yl) phosphoric acid	Generator
Fyrol FR 2	MeSH
Tris(1,3-dichloro-2-propyl)phosphate	MeSH
TDCPP Compound	MeSH

Chemical Formula

C₉H₁₅Cl₆O₄P

Average Molecular Weight

430.89

Monoisotopic Molecular Weight

427.8839122

IUPAC Name

tris(1,3-dichloropropan-2-yl) phosphate

Traditional Name

tris(1,3-dichloropropan-2-yl) phosphate

CAS Registry Number

Not Available

SMILES

ClCC(CCl)OP(=O)(OC(CCl)CCl)OC(CCl)CCl

InChI Identifier

InChI=1S/C9H15Cl6O4P/c10-1-7(2-11)17-20(16,18-8(3-12)4-13)19-9(5-14)6-15/h7-9H,1-6H2

InChI Key

ASLWPAWFJZFCKF-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
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organochloride
Organohalogen compound
Alkyl halide
Alkyl chloride
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

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	3.26	ALOGPS
logP	4.28	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Basic)	-9.1	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	12	ChemAxon
Refractivity	83.17 m³·mol⁻¹	ChemAxon
Polarizability	34.7 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]+	177.14	30932474
DeepCCS	[M-H]-	174.782	30932474
DeepCCS	[M-2H]-	207.735	30932474
DeepCCS	[M+Na]+	183.233	30932474
AllCCS	[M+H]+	175.3	32859911
AllCCS	[M+H-H2O]+	173.3	32859911
AllCCS	[M+NH4]+	177.2	32859911
AllCCS	[M+Na]+	177.8	32859911
AllCCS	[M-H]-	167.0	32859911
AllCCS	[M+Na-2H]-	167.7	32859911
AllCCS	[M+HCOO]-	168.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Tris(1,3-dichloro-2-propyl)phosphate	ClCC(CCl)OP(=O)(OC(CCl)CCl)OC(CCl)CCl	3117.2	Standard polar	33892256
Tris(1,3-dichloro-2-propyl)phosphate	ClCC(CCl)OP(=O)(OC(CCl)CCl)OC(CCl)CCl	2260.6	Standard non polar	33892256
Tris(1,3-dichloro-2-propyl)phosphate	ClCC(CCl)OP(=O)(OC(CCl)CCl)OC(CCl)CCl	2399.2	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(1,3-dichloro-2-propyl)phosphate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-0093000000-8256add3c59a982b2e70	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tris(1,3-dichloro-2-propyl)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(1,3-dichloro-2-propyl)phosphate 35V, Positive-QTOF	splash10-0002-9011000000-a0a1e370d7fc45ec30b5	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tris(1,3-dichloro-2-propyl)phosphate 35V, Positive-QTOF	splash10-0002-9011000000-ab875a303943b174a355	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tris(1,3-dichloro-2-propyl)phosphate 50V, Positive-QTOF	splash10-014i-0900000000-1be882052076620e9e35	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tris(1,3-dichloro-2-propyl)phosphate 75V, Negative-QTOF	splash10-0a4i-0910000000-fb797b32f902aeb191a0	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tris(1,3-dichloro-2-propyl)phosphate 45V, Negative-QTOF	splash10-0a4i-0900000000-45b4d3e55bd7ad37ecf0	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tris(1,3-dichloro-2-propyl)phosphate 90V, Negative-QTOF	splash10-0a4i-0920000000-0c0503e7769f42527fca	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tris(1,3-dichloro-2-propyl)phosphate 60V, Negative-QTOF	splash10-0a4i-0910000000-a00b40859f0979ba2f94	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tris(1,3-dichloro-2-propyl)phosphate 10V, Positive-QTOF	splash10-08fr-0923100000-8a37d5fc380537e113b1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tris(1,3-dichloro-2-propyl)phosphate 20V, Positive-QTOF	splash10-0aor-1695100000-dc0f2c3f616282c7ea05	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tris(1,3-dichloro-2-propyl)phosphate 40V, Positive-QTOF	splash10-08i0-6900000000-7ae090ec450b35280d5e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tris(1,3-dichloro-2-propyl)phosphate 10V, Negative-QTOF	splash10-004i-0226900000-12789fc22b908f8357e4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tris(1,3-dichloro-2-propyl)phosphate 20V, Negative-QTOF	splash10-016u-0149300000-f878b460a0f353eb6df3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tris(1,3-dichloro-2-propyl)phosphate 40V, Negative-QTOF	splash10-002f-5941000000-2fbb882682a6ea821a77	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tris(1,3-dichloro-2-propyl)phosphate 10V, Positive-QTOF	splash10-004i-0000900000-d8a2fccbf01317da5e25	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tris(1,3-dichloro-2-propyl)phosphate 20V, Positive-QTOF	splash10-0690-0059800000-38c7a3a54e2679ca45e2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tris(1,3-dichloro-2-propyl)phosphate 40V, Positive-QTOF	splash10-0a4i-0492000000-ec6c4b12c3c05eb895c2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tris(1,3-dichloro-2-propyl)phosphate 10V, Negative-QTOF	splash10-004i-0000900000-107441fc2f0158c381ee	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tris(1,3-dichloro-2-propyl)phosphate 20V, Negative-QTOF	splash10-0gc0-0079300000-5b65f637c36024227386	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tris(1,3-dichloro-2-propyl)phosphate 40V, Negative-QTOF	splash10-0gbi-0795000000-f1d96f5f75582d375ea1	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

24388

KEGG Compound ID

Not Available

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

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Tris(1,3-dichloro-2-propyl)phosphate (HMDB0244565)

MOL for HMDB0244565 (Tris(1,3-dichloro-2-propyl)phosphate)

3D MOL for HMDB0244565 (Tris(1,3-dichloro-2-propyl)phosphate)

3D SDF for HMDB0244565 (Tris(1,3-dichloro-2-propyl)phosphate)

3D-SDF for HMDB0244565 (Tris(1,3-dichloro-2-propyl)phosphate)

PDB for HMDB0244565 (Tris(1,3-dichloro-2-propyl)phosphate)

3D PDB for HMDB0244565 (Tris(1,3-dichloro-2-propyl)phosphate)

SMILES for HMDB0244565 (Tris(1,3-dichloro-2-propyl)phosphate)

INCHI for HMDB0244565 (Tris(1,3-dichloro-2-propyl)phosphate)

Structure for HMDB0244565 (Tris(1,3-dichloro-2-propyl)phosphate)

3D Structure for HMDB0244565 (Tris(1,3-dichloro-2-propyl)phosphate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra