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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 17:25:10 UTC

Update Date

2021-09-26 23:12:48 UTC

HMDB ID

HMDB0256832

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Propoxur

Description

Propoxur, also known as aprocarb or baygon, belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. Based on a literature review a significant number of articles have been published on Propoxur. This compound has been identified in human blood as reported by (PMID: 31557052 ). Propoxur is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Propoxur 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

HMDB0256832
     RDKit          3D
Propoxur
 30 30  0  0  0  0  0  0  0  0999 V2000
    3.6472    2.4391   -1.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9226    1.8519    0.0579 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2310    0.6314   -0.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2256    0.0596   -1.2541 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5401    0.0677    0.8927 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8297   -1.1098    0.8155 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4861   -2.2840    1.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7569   -3.4501    1.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5845   -3.4389    0.6604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1895   -2.2202    0.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5100   -1.0328    0.4557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0808    0.1924    0.1912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4036    0.4478   -0.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9707    1.4164    0.8456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3323    1.1453   -1.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719    3.5474   -0.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2045    2.0951   -1.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6836    2.0458   -1.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9298    2.3346    0.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5327   -2.3083    1.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2551   -4.3822    1.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1772   -4.3441    0.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2295   -2.2224    0.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0515   -0.4352   -0.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730    1.9399    1.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5903    2.1820    0.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6708    0.8963    1.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1360    0.7617   -2.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4474    2.2341   -1.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3699    0.9394   -2.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 11  6  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  7 20  1  0
  8 21  1  0
  9 22  1  0
 10 23  1  0
 13 24  1  0
 14 25  1  0
 14 26  1  0
 14 27  1  0
 15 28  1  0
 15 29  1  0
 15 30  1  0
M  END


  Mrv1652307282022162D          

 15 15  0  0  0  0            999 V2000
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256832

> <DATABASE_NAME>
hmdb

> <SMILES>
CNC(=O)OC1=CC=CC=C1OC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C11H15NO3/c1-8(2)14-9-6-4-5-7-10(9)15-11(13)12-3/h4-8H,1-3H3,(H,12,13)

> <INCHI_KEY>
ISRUGXGCCGIOQO-UHFFFAOYSA-N

> <FORMULA>
C11H15NO3

> <MOLECULAR_WEIGHT>
209.2417

> <EXACT_MASS>
209.105193351

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
22.139098947203763

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(propan-2-yloxy)phenyl N-methylcarbamate

> <ALOGPS_LOGP>
1.97

> <JCHEM_LOGP>
2.086349036

> <ALOGPS_LOGS>
-2.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.764100605359548

> <JCHEM_PKA_STRONGEST_BASIC>
-4.932407971915785

> <JCHEM_POLAR_SURFACE_AREA>
47.56

> <JCHEM_REFRACTIVITY>
56.394400000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.11e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
rhoden

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0256832
     RDKit          3D
Propoxur
 30 30  0  0  0  0  0  0  0  0999 V2000
    3.6472    2.4391   -1.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9226    1.8519    0.0579 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2310    0.6314   -0.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2256    0.0596   -1.2541 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5401    0.0677    0.8927 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8297   -1.1098    0.8155 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4861   -2.2840    1.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7569   -3.4501    1.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5845   -3.4389    0.6604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1895   -2.2202    0.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5100   -1.0328    0.4557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0808    0.1924    0.1912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4036    0.4478   -0.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9707    1.4164    0.8456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3323    1.1453   -1.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719    3.5474   -0.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2045    2.0951   -1.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6836    2.0458   -1.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9298    2.3346    0.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5327   -2.3083    1.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2551   -4.3822    1.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1772   -4.3441    0.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2295   -2.2224    0.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0515   -0.4352   -0.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730    1.9399    1.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5903    2.1820    0.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6708    0.8963    1.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1360    0.7617   -2.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4474    2.2341   -1.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3699    0.9394   -2.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 11  6  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  7 20  1  0
  8 21  1  0
  9 22  1  0
 10 23  1  0
 13 24  1  0
 14 25  1  0
 14 26  1  0
 14 27  1  0
 15 28  1  0
 15 29  1  0
 15 30  1  0
M  END

HEADER    PROTEIN                                 28-JUL-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-JUL-20         0                                  
HETATM    1  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       6.668   2.310   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    6   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

COMPND    HMDB0256832
HETATM    1  C1  UNL     1       3.647   2.439  -1.055  1.00  0.00           C  
HETATM    2  N1  UNL     1       2.923   1.852   0.058  1.00  0.00           N  
HETATM    3  C2  UNL     1       2.231   0.631  -0.161  1.00  0.00           C  
HETATM    4  O1  UNL     1       2.226   0.060  -1.254  1.00  0.00           O  
HETATM    5  O2  UNL     1       1.540   0.068   0.893  1.00  0.00           O  
HETATM    6  C3  UNL     1       0.830  -1.110   0.816  1.00  0.00           C  
HETATM    7  C4  UNL     1       1.486  -2.284   1.098  1.00  0.00           C  
HETATM    8  C5  UNL     1       0.757  -3.450   1.015  1.00  0.00           C  
HETATM    9  C6  UNL     1      -0.584  -3.439   0.660  1.00  0.00           C  
HETATM   10  C7  UNL     1      -1.189  -2.220   0.388  1.00  0.00           C  
HETATM   11  C8  UNL     1      -0.510  -1.033   0.456  1.00  0.00           C  
HETATM   12  O3  UNL     1      -1.081   0.192   0.191  1.00  0.00           O  
HETATM   13  C9  UNL     1      -2.404   0.448  -0.181  1.00  0.00           C  
HETATM   14  C10 UNL     1      -2.971   1.416   0.846  1.00  0.00           C  
HETATM   15  C11 UNL     1      -2.332   1.145  -1.548  1.00  0.00           C  
HETATM   16  H1  UNL     1       3.672   3.547  -0.971  1.00  0.00           H  
HETATM   17  H2  UNL     1       3.205   2.095  -1.996  1.00  0.00           H  
HETATM   18  H3  UNL     1       4.684   2.046  -1.004  1.00  0.00           H  
HETATM   19  H4  UNL     1       2.930   2.335   0.973  1.00  0.00           H  
HETATM   20  H5  UNL     1       2.533  -2.308   1.376  1.00  0.00           H  
HETATM   21  H6  UNL     1       1.255  -4.382   1.233  1.00  0.00           H  
HETATM   22  H7  UNL     1      -1.177  -4.344   0.589  1.00  0.00           H  
HETATM   23  H8  UNL     1      -2.229  -2.222   0.114  1.00  0.00           H  
HETATM   24  H9  UNL     1      -3.052  -0.435  -0.269  1.00  0.00           H  
HETATM   25  H10 UNL     1      -2.173   1.940   1.370  1.00  0.00           H  
HETATM   26  H11 UNL     1      -3.590   2.182   0.293  1.00  0.00           H  
HETATM   27  H12 UNL     1      -3.671   0.896   1.541  1.00  0.00           H  
HETATM   28  H13 UNL     1      -3.136   0.762  -2.205  1.00  0.00           H  
HETATM   29  H14 UNL     1      -2.447   2.234  -1.451  1.00  0.00           H  
HETATM   30  H15 UNL     1      -1.370   0.939  -2.045  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3   19
CONECT    3    4    4    5
CONECT    5    6
CONECT    6    7    7   11
CONECT    7    8   20
CONECT    8    9    9   21
CONECT    9   10   22
CONECT   10   11   11   23
CONECT   11   12
CONECT   12   13
CONECT   13   14   15   24
CONECT   14   25   26   27
CONECT   15   28   29   30
END

HMDB0256832
     RDKit          3D
Propoxur
 30 30  0  0  0  0  0  0  0  0999 V2000
    3.6472    2.4391   -1.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9226    1.8519    0.0579 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2310    0.6314   -0.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2256    0.0596   -1.2541 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5401    0.0677    0.8927 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8297   -1.1098    0.8155 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4861   -2.2840    1.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7569   -3.4501    1.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5845   -3.4389    0.6604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1895   -2.2202    0.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5100   -1.0328    0.4557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0808    0.1924    0.1912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4036    0.4478   -0.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9707    1.4164    0.8456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3323    1.1453   -1.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719    3.5474   -0.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2045    2.0951   -1.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6836    2.0458   -1.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9298    2.3346    0.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5327   -2.3083    1.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2551   -4.3822    1.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1772   -4.3441    0.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2295   -2.2224    0.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0515   -0.4352   -0.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730    1.9399    1.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5903    2.1820    0.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6708    0.8963    1.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1360    0.7617   -2.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4474    2.2341   -1.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3699    0.9394   -2.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 11  6  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  7 20  1  0
  8 21  1  0
  9 22  1  0
 10 23  1  0
 13 24  1  0
 14 25  1  0
 14 26  1  0
 14 27  1  0
 15 28  1  0
 15 29  1  0
 15 30  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-(1-Methylethoxy)phenyl methylcarbamate	ChEBI
2-Isopropoxyphenyl methylcarbamate	ChEBI
2-Isopropoxyphenyl N-methylcarbamate	ChEBI
Aprocarb	ChEBI
Baygon	ChEBI
Bolfo	Kegg
2-(1-Methylethoxy)phenyl methylcarbamic acid	Generator
2-Isopropoxyphenyl methylcarbamic acid	Generator
2-Isopropoxyphenyl N-methylcarbamic acid	Generator
Unden	MeSH
O Isopropoxyphenylmethylcarbamate	MeSH
O-Isopropoxyphenylmethylcarbamate	MeSH
Sendran	MeSH

Chemical Formula

C₁₁H₁₅NO₃

Average Molecular Weight

209.2417

Monoisotopic Molecular Weight

209.105193351

IUPAC Name

2-(propan-2-yloxy)phenyl N-methylcarbamate

Traditional Name

rhoden

CAS Registry Number

Not Available

SMILES

CNC(=O)OC1=CC=CC=C1OC(C)C

InChI Identifier

InChI=1S/C11H15NO3/c1-8(2)14-9-6-4-5-7-10(9)15-11(13)12-3/h4-8H,1-3H3,(H,12,13)

InChI Key

ISRUGXGCCGIOQO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenol ethers

Sub Class

Not Available

Direct Parent

Phenol ethers

Alternative Parents

Substituents

Phenoxy compound
Phenol ether
Alkyl aryl ether
Monocyclic benzene moiety
Carboximidic acid derivative
Ether
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organooxygen compound
Organonitrogen compound
Imine
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

carbamate ester (CHEBI:34938 )
aromatic ether (CHEBI:34938 )
Carbamate insecticides (C14334 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Cellular substructure

Membrane (HMDB: HMDB0256832)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Industrial application

Agrochemical (HMDB: HMDB0256832)

Agriculture

Pesticide

Acaricide (HMDB: HMDB0256832)
Carbamate insecticide (HMDB: HMDB0256832)

Biological role

Modulator

Inhibitor

EC 3.1.1.7 (acetylcholinesterase) inhibitor (HMDB: HMDB0256832)

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	1.97	ALOGPS
logP	2.09	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	14.76	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	47.56 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	56.39 m³·mol⁻¹	ChemAxon
Polarizability	22.14 Å³	ChemAxon
Number of Rings	1	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]+	144.942	30932474
DeepCCS	[M-H]-	142.565	30932474
DeepCCS	[M-2H]-	177.188	30932474
DeepCCS	[M+Na]+	151.847	30932474
AllCCS	[M+H]+	148.1	32859911
AllCCS	[M+H-H2O]+	144.2	32859911
AllCCS	[M+NH4]+	151.7	32859911
AllCCS	[M+Na]+	152.7	32859911
AllCCS	[M-H]-	148.6	32859911
AllCCS	[M+Na-2H]-	149.3	32859911
AllCCS	[M+HCOO]-	150.2	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	5.45 minutes	32390414
Predicted by Siyang on May 30, 2022	12.5106 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.58 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1856.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	367.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	153.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	199.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	97.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	447.5 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	509.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	68.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1083.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	433.6 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	1264.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	299.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	386.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	305.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	268.6 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	9.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Propoxur	CNC(=O)OC1=CC=CC=C1OC(C)C	1826.4	Standard polar	33892256
Propoxur	CNC(=O)OC1=CC=CC=C1OC(C)C	1582.0	Standard non polar	33892256
Propoxur	CNC(=O)OC1=CC=CC=C1OC(C)C	1608.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Propoxur,1TMS,isomer #1	CC(C)OC1=CC=CC=C1OC(=O)N(C)[Si](C)(C)C	1701.0	Semi standard non polar	33892256
Propoxur,1TMS,isomer #1	CC(C)OC1=CC=CC=C1OC(=O)N(C)[Si](C)(C)C	1789.8	Standard non polar	33892256
Propoxur,1TMS,isomer #1	CC(C)OC1=CC=CC=C1OC(=O)N(C)[Si](C)(C)C	2085.4	Standard polar	33892256
Propoxur,1TBDMS,isomer #1	CC(C)OC1=CC=CC=C1OC(=O)N(C)[Si](C)(C)C(C)(C)C	1895.3	Semi standard non polar	33892256
Propoxur,1TBDMS,isomer #1	CC(C)OC1=CC=CC=C1OC(=O)N(C)[Si](C)(C)C(C)(C)C	1953.4	Standard non polar	33892256
Propoxur,1TBDMS,isomer #1	CC(C)OC1=CC=CC=C1OC(=O)N(C)[Si](C)(C)C(C)(C)C	2227.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Propoxur GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2020-08-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Propoxur GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-03di-8900000000-b48959d55eb8491bb7e1	2014-09-20	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Propoxur NA , positive-QTOF	splash10-03di-0900000000-076909e40c1f06da265d	2020-08-04	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Propoxur NA , positive-QTOF	splash10-00e9-9840000000-15726b4525320e58e336	2020-08-04	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Propoxur NA , positive-QTOF	splash10-03di-0900000000-0653e45a40325cf2566c	2020-08-04	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Propoxur 75V, Positive-QTOF	splash10-03xv-9700000000-ab680708144f345b19d9	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Propoxur 90V, Positive-QTOF	splash10-02t9-9200000000-c1d7672d90bded282acb	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Propoxur 30V, Positive-QTOF	splash10-03di-0900000000-e7645160622a94187796	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Propoxur 15V, Positive-QTOF	splash10-03di-0900000000-29e84e3b240eee0dc146	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Propoxur 45V, Positive-QTOF	splash10-03di-1900000000-fa425f04d84ea26b1162	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Propoxur 60V, Positive-QTOF	splash10-03dl-3900000000-bbe8468f2fe23ba875e9	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Propoxur 15V, Positive-QTOF	splash10-03di-0900000000-b1804f2cc53b3311b368	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propoxur 10V, Positive-QTOF	splash10-0w29-5940000000-a2b4e0a74c81f5ef01a9	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propoxur 20V, Positive-QTOF	splash10-08fr-4900000000-4d2864ece79eb45d8158	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propoxur 40V, Positive-QTOF	splash10-0a4i-9200000000-d5814add203c851ea101	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propoxur 10V, Negative-QTOF	splash10-0a4i-9440000000-78d2a41a1f91cb8531d3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propoxur 20V, Negative-QTOF	splash10-0a4i-9610000000-a33cf88332a92e007d32	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propoxur 40V, Negative-QTOF	splash10-0a4i-9100000000-698cf7a9d385aba390c1	2016-08-03	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View

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

4775

KEGG Compound ID

C14334

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Propoxur

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

34938

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 Propoxur (HMDB0256832)

MOL for HMDB0256832 (Propoxur)

3D MOL for HMDB0256832 (Propoxur)

3D SDF for HMDB0256832 (Propoxur)

3D-SDF for HMDB0256832 (Propoxur)

PDB for HMDB0256832 (Propoxur)

3D PDB for HMDB0256832 (Propoxur)

SMILES for HMDB0256832 (Propoxur)

INCHI for HMDB0256832 (Propoxur)

Structure for HMDB0256832 (Propoxur)

3D Structure for HMDB0256832 (Propoxur)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra