Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 01:52:46 UTC

Update Date

2021-09-26 22:58:50 UTC

HMDB ID

HMDB0248511

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Aphos

Description

Aphos belongs to the class of organic compounds known as phenoxy compounds. These are aromatic compounds contaning a phenoxy group. Based on a literature review a significant number of articles have been published on Aphos. This compound has been identified in human blood as reported by (PMID: 31557052 ). Aphos is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Aphos 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

HMDB0248511
     RDKit          3D
Aphos
 39 40  0  0  0  0  0  0  0  0999 V2000
    4.1176   -2.9383    1.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8644   -2.8306    0.6288 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0141   -3.7486    0.5510 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6049   -1.6709   -0.0516 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4441   -1.4504   -0.8301 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7757   -1.2044   -2.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6284   -2.6156   -2.9499 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3478   -0.9122   -3.2652 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8657    0.1945   -2.4716 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5534   -0.0936   -0.0750 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.5414   -0.3376    1.4365 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3882    1.3672   -0.3388 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7976    2.5925   -0.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1768    3.1651   -1.3060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4344    4.3960   -1.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4561    5.1090   -0.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1634    4.5285    1.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7715    3.3101    0.9820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0450    0.0618   -0.5804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1171   -0.6564   -0.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4416   -1.8229   -0.7926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4992   -2.6042   -0.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2794   -2.2200    0.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9524   -1.0499    1.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8898   -0.2632    0.9306 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4334   -4.0015    1.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9642   -2.3999    0.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0408   -2.4215    2.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7840   -2.3470   -0.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1752    2.6413   -2.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9066    4.8014   -2.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9404    6.0739    0.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1535    5.0731    1.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2605    2.8569    1.8533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8475   -2.1567   -1.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7094   -3.5216   -0.9751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1183   -2.8402    0.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5614   -0.7249    2.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6682    0.6608    1.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  5 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 10 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 18 13  1  0
 25 20  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  5 29  1  0
 14 30  1  0
 15 31  1  0
 16 32  1  0
 17 33  1  0
 18 34  1  0
 21 35  1  0
 22 36  1  0
 23 37  1  0
 24 38  1  0
 25 39  1  0
M  END


  Mrv1652309112103532D          

 25 26  0  0  0  0            999 V2000
    0.5093   -4.6127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3454   -3.4676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0736   -3.2999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8316   -3.6258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9284   -4.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0252   -5.2644    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7477   -4.3483    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1091   -4.5419    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4927   -3.1323    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.9992   -2.4711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1538   -2.6388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0570   -1.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2991   -1.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2023   -0.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8635   -0.1809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6214   -0.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7182   -1.3260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9862   -3.7934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8055   -3.6966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1313   -2.9387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9506   -2.8419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4441   -3.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1183   -4.2610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2990   -4.3578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 10 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248511

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)OC(C(Cl)(Cl)Cl)P(=O)(OC1=CC=CC=C1)OC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H14Cl3O5P/c1-12(20)22-15(16(17,18)19)25(21,23-13-8-4-2-5-9-13)24-14-10-6-3-7-11-14/h2-11,15H,1H3

> <INCHI_KEY>
RJUFATJOENABQE-UHFFFAOYSA-N

> <FORMULA>
C16H14Cl3O5P

> <MOLECULAR_WEIGHT>
423.61

> <EXACT_MASS>
421.9644436

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
36.27988535086979

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,2,2-trichloro-1-(diphenoxyphosphoryl)ethyl acetate

> <ALOGPS_LOGP>
4.60

> <JCHEM_LOGP>
4.853926354333334

> <ALOGPS_LOGS>
-4.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.031966589051378

> <JCHEM_POLAR_SURFACE_AREA>
61.83000000000001

> <JCHEM_REFRACTIVITY>
96.29850000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.94e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aphos

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248511
     RDKit          3D
Aphos
 39 40  0  0  0  0  0  0  0  0999 V2000
    4.1176   -2.9383    1.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8644   -2.8306    0.6288 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0141   -3.7486    0.5510 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6049   -1.6709   -0.0516 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4441   -1.4504   -0.8301 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7757   -1.2044   -2.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6284   -2.6156   -2.9499 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3478   -0.9122   -3.2652 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8657    0.1945   -2.4716 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5534   -0.0936   -0.0750 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.5414   -0.3376    1.4365 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3882    1.3672   -0.3388 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7976    2.5925   -0.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1768    3.1651   -1.3060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4344    4.3960   -1.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4561    5.1090   -0.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1634    4.5285    1.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7715    3.3101    0.9820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0450    0.0618   -0.5804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1171   -0.6564   -0.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4416   -1.8229   -0.7926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4992   -2.6042   -0.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2794   -2.2200    0.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9524   -1.0499    1.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8898   -0.2632    0.9306 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4334   -4.0015    1.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9642   -2.3999    0.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0408   -2.4215    2.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7840   -2.3470   -0.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1752    2.6413   -2.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9066    4.8014   -2.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9404    6.0739    0.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1535    5.0731    1.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2605    2.8569    1.8533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8475   -2.1567   -1.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7094   -3.5216   -0.9751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1183   -2.8402    0.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5614   -0.7249    2.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6682    0.6608    1.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  5 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 10 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 18 13  1  0
 25 20  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  5 29  1  0
 14 30  1  0
 15 31  1  0
 16 32  1  0
 17 33  1  0
 18 34  1  0
 21 35  1  0
 22 36  1  0
 23 37  1  0
 24 38  1  0
 25 39  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       0.951  -8.610   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.770  -7.081   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -0.645  -6.473   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       2.004  -6.160   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       3.419  -6.768   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.600  -8.297   0.000  0.00  0.00           C+0
HETATM    7 Cl   UNK     0       3.780  -9.827   0.000  0.00  0.00          Cl+0
HETATM    8 Cl   UNK     0       5.129  -8.117   0.000  0.00  0.00          Cl+0
HETATM    9 Cl   UNK     0       2.070  -8.478   0.000  0.00  0.00          Cl+0
HETATM   10  P   UNK     0       4.653  -5.847   0.000  0.00  0.00           P+0
HETATM   11  O   UNK     0       3.732  -4.613   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       5.887  -4.926   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       5.706  -3.396   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.292  -2.788   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.111  -1.259   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.345  -0.338   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.760  -0.946   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.941  -2.475   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       5.574  -7.081   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       7.104  -6.900   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.712  -5.486   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.241  -5.305   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.162  -6.539   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.554  -7.954   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.025  -8.134   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7    8    9                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    6                                                            
CONECT   10    5   11   12   19                                             
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   13                                                       
CONECT   19   10   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   20                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   52    0
END

COMPND    HMDB0248511
HETATM    1  C1  UNL     1       4.118  -2.938   1.410  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.864  -2.831   0.629  1.00  0.00           C  
HETATM    3  O1  UNL     1       2.014  -3.749   0.551  1.00  0.00           O  
HETATM    4  O2  UNL     1       2.605  -1.671  -0.052  1.00  0.00           O  
HETATM    5  C3  UNL     1       1.444  -1.450  -0.830  1.00  0.00           C  
HETATM    6  C4  UNL     1       1.776  -1.204  -2.282  1.00  0.00           C  
HETATM    7 CL1  UNL     1       2.628  -2.616  -2.950  1.00  0.00          CL  
HETATM    8 CL2  UNL     1       0.348  -0.912  -3.265  1.00  0.00          CL  
HETATM    9 CL3  UNL     1       2.866   0.194  -2.472  1.00  0.00          CL  
HETATM   10  P1  UNL     1       0.553  -0.094  -0.075  1.00  0.00           P  
HETATM   11  O3  UNL     1       0.541  -0.338   1.436  1.00  0.00           O  
HETATM   12  O4  UNL     1       1.388   1.367  -0.339  1.00  0.00           O  
HETATM   13  C5  UNL     1       0.798   2.593  -0.195  1.00  0.00           C  
HETATM   14  C6  UNL     1       0.177   3.165  -1.306  1.00  0.00           C  
HETATM   15  C7  UNL     1      -0.434   4.396  -1.222  1.00  0.00           C  
HETATM   16  C8  UNL     1      -0.456   5.109  -0.039  1.00  0.00           C  
HETATM   17  C9  UNL     1       0.163   4.529   1.054  1.00  0.00           C  
HETATM   18  C10 UNL     1       0.772   3.310   0.982  1.00  0.00           C  
HETATM   19  O5  UNL     1      -1.045   0.062  -0.580  1.00  0.00           O  
HETATM   20  C11 UNL     1      -2.117  -0.656  -0.140  1.00  0.00           C  
HETATM   21  C12 UNL     1      -2.442  -1.823  -0.793  1.00  0.00           C  
HETATM   22  C13 UNL     1      -3.499  -2.604  -0.419  1.00  0.00           C  
HETATM   23  C14 UNL     1      -4.279  -2.220   0.652  1.00  0.00           C  
HETATM   24  C15 UNL     1      -3.952  -1.050   1.305  1.00  0.00           C  
HETATM   25  C16 UNL     1      -2.890  -0.263   0.931  1.00  0.00           C  
HETATM   26  H1  UNL     1       4.433  -4.002   1.523  1.00  0.00           H  
HETATM   27  H2  UNL     1       4.964  -2.400   0.893  1.00  0.00           H  
HETATM   28  H3  UNL     1       4.041  -2.422   2.406  1.00  0.00           H  
HETATM   29  H4  UNL     1       0.784  -2.347  -0.807  1.00  0.00           H  
HETATM   30  H5  UNL     1       0.175   2.641  -2.236  1.00  0.00           H  
HETATM   31  H6  UNL     1      -0.907   4.801  -2.121  1.00  0.00           H  
HETATM   32  H7  UNL     1      -0.940   6.074   0.009  1.00  0.00           H  
HETATM   33  H8  UNL     1       0.154   5.073   1.981  1.00  0.00           H  
HETATM   34  H9  UNL     1       1.261   2.857   1.853  1.00  0.00           H  
HETATM   35  H10 UNL     1      -1.848  -2.157  -1.642  1.00  0.00           H  
HETATM   36  H11 UNL     1      -3.709  -3.522  -0.975  1.00  0.00           H  
HETATM   37  H12 UNL     1      -5.118  -2.840   0.948  1.00  0.00           H  
HETATM   38  H13 UNL     1      -4.561  -0.725   2.162  1.00  0.00           H  
HETATM   39  H14 UNL     1      -2.668   0.661   1.481  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   10   29
CONECT    6    7    8    9
CONECT   10   11   11   12   19
CONECT   12   13
CONECT   13   14   14   18
CONECT   14   15   30
CONECT   15   16   16   31
CONECT   16   17   32
CONECT   17   18   18   33
CONECT   18   34
CONECT   19   20
CONECT   20   21   21   25
CONECT   21   22   35
CONECT   22   23   23   36
CONECT   23   24   37
CONECT   24   25   25   38
CONECT   25   39
END

HMDB0248511
     RDKit          3D
Aphos
 39 40  0  0  0  0  0  0  0  0999 V2000
    4.1176   -2.9383    1.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8644   -2.8306    0.6288 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0141   -3.7486    0.5510 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6049   -1.6709   -0.0516 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4441   -1.4504   -0.8301 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7757   -1.2044   -2.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6284   -2.6156   -2.9499 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3478   -0.9122   -3.2652 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8657    0.1945   -2.4716 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5534   -0.0936   -0.0750 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.5414   -0.3376    1.4365 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3882    1.3672   -0.3388 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7976    2.5925   -0.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1768    3.1651   -1.3060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4344    4.3960   -1.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4561    5.1090   -0.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1634    4.5285    1.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7715    3.3101    0.9820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0450    0.0618   -0.5804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1171   -0.6564   -0.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4416   -1.8229   -0.7926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4992   -2.6042   -0.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2794   -2.2200    0.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9524   -1.0499    1.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8898   -0.2632    0.9306 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4334   -4.0015    1.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9642   -2.3999    0.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0408   -2.4215    2.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7840   -2.3470   -0.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1752    2.6413   -2.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9066    4.8014   -2.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9404    6.0739    0.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1535    5.0731    1.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2605    2.8569    1.8533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8475   -2.1567   -1.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7094   -3.5216   -0.9751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1183   -2.8402    0.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5614   -0.7249    2.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6682    0.6608    1.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  5 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 10 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 18 13  1  0
 25 20  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  5 29  1  0
 14 30  1  0
 15 31  1  0
 16 32  1  0
 17 33  1  0
 18 34  1  0
 21 35  1  0
 22 36  1  0
 23 37  1  0
 24 38  1  0
 25 39  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₆H₁₄Cl₃O₅P

Average Molecular Weight

423.61

Monoisotopic Molecular Weight

421.9644436

IUPAC Name

2,2,2-trichloro-1-(diphenoxyphosphoryl)ethyl acetate

Traditional Name

aphos

CAS Registry Number

Not Available

SMILES

CC(=O)OC(C(Cl)(Cl)Cl)P(=O)(OC1=CC=CC=C1)OC1=CC=CC=C1

InChI Identifier

InChI=1S/C16H14Cl3O5P/c1-12(20)22-15(16(17,18)19)25(21,23-13-8-4-2-5-9-13)24-14-10-6-3-7-11-14/h2-11,15H,1H3

InChI Key

RJUFATJOENABQE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenoxy compounds. These are aromatic compounds contaning a phenoxy group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenoxy compounds

Direct Parent

Phenoxy compounds

Alternative Parents

Substituents

Phenoxy compound
Phosphonic acid diester
Phosphonic acid ester
Organophosphonic acid derivative
Carboxylic acid ester
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organophosphorus compound
Organooxygen compound
Organochloride
Organopnictogen compound
Organohalogen compound
Alkyl halide
Organic oxygen compound
Alkyl chloride
Carbonyl group
Organic oxide
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (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	4.6	ALOGPS
logP	4.85	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	61.83 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	96.3 m³·mol⁻¹	ChemAxon
Polarizability	36.28 Å³	ChemAxon
Number of Rings	2	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]+	177.334	30932474
DeepCCS	[M-H]-	174.976	30932474
DeepCCS	[M-2H]-	209.01	30932474
DeepCCS	[M+Na]+	184.237	30932474
AllCCS	[M+H]+	184.7	32859911
AllCCS	[M+H-H2O]+	182.2	32859911
AllCCS	[M+NH4]+	186.9	32859911
AllCCS	[M+Na]+	187.6	32859911
AllCCS	[M-H]-	174.2	32859911
AllCCS	[M+Na-2H]-	173.7	32859911
AllCCS	[M+HCOO]-	173.3	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	18.9688 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	0.49 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2948.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	651.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	257.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	380.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	470.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	932.7 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	885.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	142.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1882.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	702.5 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1813.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	567.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	592.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	496.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	377.1 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	9.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Aphos	CC(=O)OC(C(Cl)(Cl)Cl)P(=O)(OC1=CC=CC=C1)OC1=CC=CC=C1	3801.9	Standard polar	33892256
Aphos	CC(=O)OC(C(Cl)(Cl)Cl)P(=O)(OC1=CC=CC=C1)OC1=CC=CC=C1	2556.6	Standard non polar	33892256
Aphos	CC(=O)OC(C(Cl)(Cl)Cl)P(=O)(OC1=CC=CC=C1)OC1=CC=CC=C1	2540.6	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 - Aphos GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9121000000-db1b8d253736631c5a5e	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aphos 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
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aphos 10V, Positive-QTOF	splash10-00fr-0005900000-1bbeaed2e2cf62567ff9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aphos 20V, Positive-QTOF	splash10-00di-0020900000-2702cbbc6a31ee014a22	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aphos 40V, Positive-QTOF	splash10-002f-6941000000-cbe1ed93a9e20bd1a1bd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aphos 10V, Negative-QTOF	splash10-00di-0000900000-7abcf072e696eefa1929	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aphos 20V, Negative-QTOF	splash10-0006-9000000000-08485aaf085c13d5129a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aphos 40V, Negative-QTOF	splash10-0006-9207200000-6914e15a8c683841c265	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

C00000782

Chemspider ID

47928

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Banded toadfish

METLIN ID

Not Available

PubChem Compound

53051

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 Aphos (HMDB0248511)

MOL for HMDB0248511 (Aphos)

3D MOL for HMDB0248511 (Aphos)

3D SDF for HMDB0248511 (Aphos)

3D-SDF for HMDB0248511 (Aphos)

PDB for HMDB0248511 (Aphos)

3D PDB for HMDB0248511 (Aphos)

SMILES for HMDB0248511 (Aphos)

INCHI for HMDB0248511 (Aphos)

Structure for HMDB0248511 (Aphos)

3D Structure for HMDB0248511 (Aphos)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra