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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 10:03:43 UTC

Update Date

2021-09-26 23:04:38 UTC

HMDB ID

HMDB0252212

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Fenoxycarb

Description

Fenoxycarb, also known as insegar, belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group. Based on a literature review a significant number of articles have been published on Fenoxycarb. This compound has been identified in human blood as reported by (PMID: 31557052 ). Fenoxycarb is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Fenoxycarb 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

HMDB0252212
     RDKit          3D
Fenoxycarb
 41 42  0  0  0  0  0  0  0  0999 V2000
   -4.7721    2.1636    0.3584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0048    1.7311   -1.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9297    0.3343   -1.2159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7513   -0.3896   -0.8926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8263    0.3291   -0.4807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7730   -1.7731   -1.0702 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7325   -2.7121   -0.8139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3320   -2.7712    0.6038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8026   -1.7051    1.2588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6245   -1.0352    1.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3891    0.0494    1.9362 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7690    0.7702    1.8266 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7595    0.4682    0.8784 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8793    1.2048    0.8049 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1322    1.0308    0.3608 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7735   -0.1517    0.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0869   -0.2215   -0.3965 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8078    0.9239   -0.5791 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2027    2.1175   -0.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9069    2.1895    0.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4830   -0.5967    0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3273   -1.3445    0.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9533    1.2955    1.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4903    2.9535    0.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7551    2.5055    0.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0378    2.0223   -1.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3221    2.2378   -1.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6961   -2.2145   -1.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1276   -3.7443   -1.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8687   -2.5631   -1.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7255   -3.7329    0.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2939   -3.0521    1.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1060    0.3420    2.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9870    1.6200    2.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2507   -1.0719    0.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5599   -1.1686   -0.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8247    0.8680   -0.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7636    3.0299   -0.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4485    3.1382    0.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1796   -0.8990   -0.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1720   -2.1779   -0.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 13 21  1  0
 21 22  2  0
 22 10  1  0
 20 15  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
 11 33  1  0
 12 34  1  0
 16 35  1  0
 17 36  1  0
 18 37  1  0
 19 38  1  0
 20 39  1  0
 21 40  1  0
 22 41  1  0
M  END


  Mrv1652307282022222D          

 22 23  0  0  0  0            999 V2000
   -5.0013   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -7.0125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    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  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  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
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 13 21  1  0  0  0  0
 21 22  2  0  0  0  0
 10 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252212

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOC(=O)NCCOC1=CC=C(OC2=CC=CC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H19NO4/c1-2-20-17(19)18-12-13-21-14-8-10-16(11-9-14)22-15-6-4-3-5-7-15/h3-11H,2,12-13H2,1H3,(H,18,19)

> <INCHI_KEY>
HJUFTIJOISQSKQ-UHFFFAOYSA-N

> <FORMULA>
C17H19NO4

> <MOLECULAR_WEIGHT>
301.3371

> <EXACT_MASS>
301.131408101

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
32.17837770454841

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl N-[2-(4-phenoxyphenoxy)ethyl]carbamate

> <ALOGPS_LOGP>
3.52

> <JCHEM_LOGP>
3.3138236183333327

> <ALOGPS_LOGS>
-4.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.93265096538591

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6515296236749433

> <JCHEM_POLAR_SURFACE_AREA>
56.790000000000006

> <JCHEM_REFRACTIVITY>
82.52780000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.81e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fenoxycarb

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252212
     RDKit          3D
Fenoxycarb
 41 42  0  0  0  0  0  0  0  0999 V2000
   -4.7721    2.1636    0.3584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0048    1.7311   -1.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9297    0.3343   -1.2159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7513   -0.3896   -0.8926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8263    0.3291   -0.4807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7730   -1.7731   -1.0702 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7325   -2.7121   -0.8139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3320   -2.7712    0.6038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8026   -1.7051    1.2588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6245   -1.0352    1.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3891    0.0494    1.9362 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7690    0.7702    1.8266 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7595    0.4682    0.8784 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8793    1.2048    0.8049 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1322    1.0308    0.3608 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7735   -0.1517    0.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0869   -0.2215   -0.3965 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8078    0.9239   -0.5791 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2027    2.1175   -0.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9069    2.1895    0.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4830   -0.5967    0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3273   -1.3445    0.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9533    1.2955    1.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4903    2.9535    0.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7551    2.5055    0.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0378    2.0223   -1.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3221    2.2378   -1.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6961   -2.2145   -1.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1276   -3.7443   -1.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8687   -2.5631   -1.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7255   -3.7329    0.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2939   -3.0521    1.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1060    0.3420    2.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9870    1.6200    2.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2507   -1.0719    0.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5599   -1.1686   -0.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8247    0.8680   -0.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7636    3.0299   -0.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4485    3.1382    0.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1796   -0.8990   -0.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1720   -2.1779   -0.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 13 21  1  0
 21 22  2  0
 22 10  1  0
 20 15  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
 11 33  1  0
 12 34  1  0
 16 35  1  0
 17 36  1  0
 18 37  1  0
 19 38  1  0
 20 39  1  0
 21 40  1  0
 22 41  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      -9.336 -13.090   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.002 -12.320   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -6.668 -13.090   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -5.335 -12.320   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -5.335 -10.780   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0      -4.001 -13.090   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -2.667 -12.320   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334 -13.090   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.000 -12.320   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.334 -13.090   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001 -13.090   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       5.335 -15.400   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       6.668 -14.630   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668 -13.090   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002 -12.320   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.336 -13.090   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.336 -14.630   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.002 -15.400   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667 -15.400   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.334 -14.630   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   22                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   21                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   15                                                       
CONECT   21   13   22                                                       
CONECT   22   21   10                                                       
MASTER        0    0    0    0    0    0    0    0   22    0   46    0
END

COMPND    HMDB0252212
HETATM    1  C1  UNL     1      -4.772   2.164   0.358  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.005   1.731  -1.070  1.00  0.00           C  
HETATM    3  O1  UNL     1      -4.930   0.334  -1.216  1.00  0.00           O  
HETATM    4  C3  UNL     1      -3.751  -0.390  -0.893  1.00  0.00           C  
HETATM    5  O2  UNL     1      -2.826   0.329  -0.481  1.00  0.00           O  
HETATM    6  N1  UNL     1      -3.773  -1.773  -1.070  1.00  0.00           N  
HETATM    7  C4  UNL     1      -2.733  -2.712  -0.814  1.00  0.00           C  
HETATM    8  C5  UNL     1      -2.332  -2.771   0.604  1.00  0.00           C  
HETATM    9  O3  UNL     1      -1.803  -1.705   1.259  1.00  0.00           O  
HETATM   10  C6  UNL     1      -0.625  -1.035   1.086  1.00  0.00           C  
HETATM   11  C7  UNL     1      -0.389   0.049   1.936  1.00  0.00           C  
HETATM   12  C8  UNL     1       0.769   0.770   1.827  1.00  0.00           C  
HETATM   13  C9  UNL     1       1.759   0.468   0.878  1.00  0.00           C  
HETATM   14  O4  UNL     1       2.879   1.205   0.805  1.00  0.00           O  
HETATM   15  C10 UNL     1       4.132   1.031   0.361  1.00  0.00           C  
HETATM   16  C11 UNL     1       4.773  -0.152   0.066  1.00  0.00           C  
HETATM   17  C12 UNL     1       6.087  -0.222  -0.396  1.00  0.00           C  
HETATM   18  C13 UNL     1       6.808   0.924  -0.579  1.00  0.00           C  
HETATM   19  C14 UNL     1       6.203   2.118  -0.296  1.00  0.00           C  
HETATM   20  C15 UNL     1       4.907   2.190   0.161  1.00  0.00           C  
HETATM   21  C16 UNL     1       1.483  -0.597   0.073  1.00  0.00           C  
HETATM   22  C17 UNL     1       0.327  -1.345   0.157  1.00  0.00           C  
HETATM   23  H1  UNL     1      -4.953   1.295   1.056  1.00  0.00           H  
HETATM   24  H2  UNL     1      -5.490   2.954   0.629  1.00  0.00           H  
HETATM   25  H3  UNL     1      -3.755   2.506   0.559  1.00  0.00           H  
HETATM   26  H4  UNL     1      -6.038   2.022  -1.350  1.00  0.00           H  
HETATM   27  H5  UNL     1      -4.322   2.238  -1.775  1.00  0.00           H  
HETATM   28  H6  UNL     1      -4.696  -2.215  -1.454  1.00  0.00           H  
HETATM   29  H7  UNL     1      -3.128  -3.744  -1.118  1.00  0.00           H  
HETATM   30  H8  UNL     1      -1.869  -2.563  -1.519  1.00  0.00           H  
HETATM   31  H9  UNL     1      -1.725  -3.733   0.795  1.00  0.00           H  
HETATM   32  H10 UNL     1      -3.294  -3.052   1.176  1.00  0.00           H  
HETATM   33  H11 UNL     1      -1.106   0.342   2.691  1.00  0.00           H  
HETATM   34  H12 UNL     1       0.987   1.620   2.470  1.00  0.00           H  
HETATM   35  H13 UNL     1       4.251  -1.072   0.213  1.00  0.00           H  
HETATM   36  H14 UNL     1       6.560  -1.169  -0.619  1.00  0.00           H  
HETATM   37  H15 UNL     1       7.825   0.868  -0.938  1.00  0.00           H  
HETATM   38  H16 UNL     1       6.764   3.030  -0.436  1.00  0.00           H  
HETATM   39  H17 UNL     1       4.449   3.138   0.378  1.00  0.00           H  
HETATM   40  H18 UNL     1       2.180  -0.899  -0.709  1.00  0.00           H  
HETATM   41  H19 UNL     1       0.172  -2.178  -0.498  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3   26   27
CONECT    3    4
CONECT    4    5    5    6
CONECT    6    7   28
CONECT    7    8   29   30
CONECT    8    9   31   32
CONECT    9   10
CONECT   10   11   11   22
CONECT   11   12   33
CONECT   12   13   13   34
CONECT   13   14   21
CONECT   14   15
CONECT   15   16   16   20
CONECT   16   17   35
CONECT   17   18   18   36
CONECT   18   19   37
CONECT   19   20   20   38
CONECT   20   39
CONECT   21   22   22   40
CONECT   22   41
END

HMDB0252212
     RDKit          3D
Fenoxycarb
 41 42  0  0  0  0  0  0  0  0999 V2000
   -4.7721    2.1636    0.3584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0048    1.7311   -1.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9297    0.3343   -1.2159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7513   -0.3896   -0.8926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8263    0.3291   -0.4807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7730   -1.7731   -1.0702 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7325   -2.7121   -0.8139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3320   -2.7712    0.6038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8026   -1.7051    1.2588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6245   -1.0352    1.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3891    0.0494    1.9362 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7690    0.7702    1.8266 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7595    0.4682    0.8784 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8793    1.2048    0.8049 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1322    1.0308    0.3608 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7735   -0.1517    0.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0869   -0.2215   -0.3965 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8078    0.9239   -0.5791 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2027    2.1175   -0.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9069    2.1895    0.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4830   -0.5967    0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3273   -1.3445    0.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9533    1.2955    1.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4903    2.9535    0.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7551    2.5055    0.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0378    2.0223   -1.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3221    2.2378   -1.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6961   -2.2145   -1.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1276   -3.7443   -1.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8687   -2.5631   -1.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7255   -3.7329    0.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2939   -3.0521    1.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1060    0.3420    2.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9870    1.6200    2.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2507   -1.0719    0.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5599   -1.1686   -0.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8247    0.8680   -0.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7636    3.0299   -0.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4485    3.1382    0.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1796   -0.8990   -0.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1720   -2.1779   -0.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 13 21  1  0
 21 22  2  0
 22 10  1  0
 20 15  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
 11 33  1  0
 12 34  1  0
 16 35  1  0
 17 36  1  0
 18 37  1  0
 19 38  1  0
 20 39  1  0
 21 40  1  0
 22 41  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2-(4-Phenoxyphenoxy)ethyl)carbamic acid ethyl ester	ChEBI
Ethyl (2-(p-phenoxyphenoxy)ethyl)carbamate	ChEBI
Insegar	ChEBI
N-(2-(p-Phenoxyphenoxy)ethyl)carbamic acid	ChEBI
O-Ethyl N-[2-(4-phenoxyphenoxy)ethyl]carbamate	ChEBI
(2-(4-Phenoxyphenoxy)ethyl)carbamate ethyl ester	Generator
Ethyl (2-(p-phenoxyphenoxy)ethyl)carbamic acid	Generator
N-(2-(p-Phenoxyphenoxy)ethyl)carbamate	Generator
O-Ethyl N-[2-(4-phenoxyphenoxy)ethyl]carbamic acid	Generator
Ethyl(2-(4-phenoxyphenoxy)ethyl)carbamate	MeSH

Chemical Formula

C₁₇H₁₉NO₄

Average Molecular Weight

301.3371

Monoisotopic Molecular Weight

301.131408101

IUPAC Name

ethyl N-[2-(4-phenoxyphenoxy)ethyl]carbamate

Traditional Name

fenoxycarb

CAS Registry Number

Not Available

SMILES

CCOC(=O)NCCOC1=CC=C(OC2=CC=CC=C2)C=C1

InChI Identifier

InChI=1S/C17H19NO4/c1-2-20-17(19)18-12-13-21-14-8-10-16(11-9-14)22-15-6-4-3-5-7-15/h3-11H,2,12-13H2,1H3,(H,18,19)

InChI Key

HJUFTIJOISQSKQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylethers

Direct Parent

Diphenylethers

Alternative Parents

Substituents

Diphenylether
Diaryl ether
Phenoxy compound
Phenol ether
Alkyl aryl ether
Carbamic acid ester
Carbonic acid derivative
Ether
Organic oxide
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic nitrogen compound
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

carbamate ester (CHEBI:5009 )
aromatic ether (CHEBI:5009 )
Carbamate insecticides (C11078 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Cellular substructure

Membrane (HMDB: HMDB0252212)

Process

Not Available

Role

Industrial application

Agriculture

Pesticide

Insecticide

carbamate insecticide (HMDB: HMDB0252212)

Manufacturing industry

Material processing agent

Coloring agent

Fluorescent agent

juvenile hormone mimic (HMDB: HMDB0252212)

Biological role

juvenile hormone mimic (HMDB: HMDB0252212)

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	3.52	ALOGPS
logP	3.31	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	13.93	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	56.79 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	82.53 m³·mol⁻¹	ChemAxon
Polarizability	32.18 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]+	171.569	30932474
DeepCCS	[M-H]-	169.211	30932474
DeepCCS	[M-2H]-	202.097	30932474
DeepCCS	[M+Na]+	177.662	30932474
AllCCS	[M+H]+	170.2	32859911
AllCCS	[M+H-H2O]+	167.0	32859911
AllCCS	[M+NH4]+	173.2	32859911
AllCCS	[M+Na]+	174.0	32859911
AllCCS	[M-H]-	175.9	32859911
AllCCS	[M+Na-2H]-	175.5	32859911
AllCCS	[M+HCOO]-	175.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Fenoxycarb	CCOC(=O)NCCOC1=CC=C(OC2=CC=CC=C2)C=C1	3288.5	Standard polar	33892256
Fenoxycarb	CCOC(=O)NCCOC1=CC=C(OC2=CC=CC=C2)C=C1	2389.7	Standard non polar	33892256
Fenoxycarb	CCOC(=O)NCCOC1=CC=C(OC2=CC=CC=C2)C=C1	2484.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Fenoxycarb,1TMS,isomer #1	CCOC(=O)N(CCOC1=CC=C(OC2=CC=CC=C2)C=C1)[Si](C)(C)C	2575.5	Semi standard non polar	33892256
Fenoxycarb,1TMS,isomer #1	CCOC(=O)N(CCOC1=CC=C(OC2=CC=CC=C2)C=C1)[Si](C)(C)C	2497.8	Standard non polar	33892256
Fenoxycarb,1TMS,isomer #1	CCOC(=O)N(CCOC1=CC=C(OC2=CC=CC=C2)C=C1)[Si](C)(C)C	3335.3	Standard polar	33892256
Fenoxycarb,1TBDMS,isomer #1	CCOC(=O)N(CCOC1=CC=C(OC2=CC=CC=C2)C=C1)[Si](C)(C)C(C)(C)C	2806.8	Semi standard non polar	33892256
Fenoxycarb,1TBDMS,isomer #1	CCOC(=O)N(CCOC1=CC=C(OC2=CC=CC=C2)C=C1)[Si](C)(C)C(C)(C)C	2652.7	Standard non polar	33892256
Fenoxycarb,1TBDMS,isomer #1	CCOC(=O)N(CCOC1=CC=C(OC2=CC=CC=C2)C=C1)[Si](C)(C)C(C)(C)C	3383.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Fenoxycarb GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2020-08-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fenoxycarb 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 - Fenoxycarb LC-ESI-ITFT 21V, positive-QTOF	splash10-066r-3960000000-bc5afa13a18369296257	2020-08-04	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Fenoxycarb LC-ESI-ITFT 9V, positive-QTOF	splash10-0uy0-5829000000-afcd7fd69db76f3603c0	2020-08-04	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Fenoxycarb LC-ESI-ITFT 18V, positive-QTOF	splash10-000i-9420000000-36f447ee9746d0536d82	2020-08-04	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Fenoxycarb LC-ESI-ITFT 27V, positive-QTOF	splash10-000i-9100000000-a5e95af73dea9a067915	2020-08-04	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Fenoxycarb LC-ESI-ITFT 36V, positive-QTOF	splash10-000i-9000000000-147eae4cdf9e48755676	2020-08-04	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Fenoxycarb LC-ESI-ITFT 45V, positive-QTOF	splash10-000i-9000000000-4b4fa148f93f05a239ea	2020-08-04	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Fenoxycarb LC-ESI-ITFT 54V, positive-QTOF	splash10-000i-9100000000-cc0bdddf540bac94502f	2020-08-04	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Fenoxycarb LC-ESI-QFT 21V, positive-QTOF	splash10-000i-9410000000-35953db15ab48ac9d904	2020-08-04	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Fenoxycarb NA , positive-QTOF	splash10-000i-9520000000-c46874e4dd0077474e91	2020-08-04	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Fenoxycarb NA , positive-QTOF	splash10-000i-9200000000-5a7a4bb0e4aa2a1ad34e	2020-08-04	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Fenoxycarb NA , positive-QTOF	splash10-000i-9300000000-3e2c2579700f4a36eb53	2020-08-04	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Fenoxycarb LC-ESI-QQ 10V, positive-QTOF	splash10-0gb9-3914000000-00ac47ca54d932061baa	2020-08-04	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Fenoxycarb LC-ESI-QQ 30V, positive-QTOF	splash10-000i-9000000000-37e87ce94bcd9ebe99ef	2020-08-04	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Fenoxycarb LC-ESI-QQ 40V, positive-QTOF	splash10-000i-9000000000-5a2480d45972a50be498	2020-08-04	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Fenoxycarb LC-ESI-QQ 20V, positive-QTOF	splash10-000i-9100000000-70233006e3ebe5fedb2c	2020-08-04	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Fenoxycarb LC-ESI-QTOF 10V, positive-QTOF	splash10-0udi-0029000000-9167ecd750aeebf8df8f	2020-08-04	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Fenoxycarb LC-ESI-QTOF 20V, positive-QTOF	splash10-0a4i-0190000000-9aed1d0d1b0be38433db	2020-08-04	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Fenoxycarb LC-ESI-QTOF 30V, positive-QTOF	splash10-03dr-0940000000-60fbe687ff53a26a2c84	2020-08-04	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Fenoxycarb LC-ESI-QTOF 40V, positive-QTOF	splash10-002r-0910000000-1c28ab257b59e36931c4	2020-08-04	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenoxycarb 10V, Positive-QTOF	splash10-0fb9-2194000000-234c124eb063aabc1e61	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenoxycarb 20V, Positive-QTOF	splash10-004l-6290000000-6cd4763724e54924af21	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenoxycarb 40V, Positive-QTOF	splash10-0043-6920000000-8e3c559fc04f22802151	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenoxycarb 10V, Negative-QTOF	splash10-0udi-4192000000-3916fedbafbd0f1f32e2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenoxycarb 20V, Negative-QTOF	splash10-0f76-9570000000-e00077b3c27eb3e1e179	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenoxycarb 40V, Negative-QTOF	splash10-0006-9300000000-55658a9bd9a20c813740	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

46739

KEGG Compound ID

C11078

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Fenoxycarb

METLIN ID

Not Available

PubChem Compound

51605

PDB ID

Not Available

ChEBI ID

5009

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 Fenoxycarb (HMDB0252212)

MOL for HMDB0252212 (Fenoxycarb)

3D MOL for HMDB0252212 (Fenoxycarb)

3D SDF for HMDB0252212 (Fenoxycarb)

3D-SDF for HMDB0252212 (Fenoxycarb)

PDB for HMDB0252212 (Fenoxycarb)

3D PDB for HMDB0252212 (Fenoxycarb)

SMILES for HMDB0252212 (Fenoxycarb)

INCHI for HMDB0252212 (Fenoxycarb)

Structure for HMDB0252212 (Fenoxycarb)

3D Structure for HMDB0252212 (Fenoxycarb)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra