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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 10:03:58 UTC

Update Date

2021-09-26 23:04:39 UTC

HMDB ID

HMDB0252216

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Fenpropathrin

Description

Fenpropathrin, also known as meothrin, 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 Fenpropathrin. This compound has been identified in human blood as reported by (PMID: 31557052 ). Fenpropathrin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Fenpropathrin 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


  Mrv0541 02241204382D          

 26 28  0  0  0  0            999 V2000
    2.6041   -2.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7474   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9721   -3.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   -4.2778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6867   -4.2778    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  3  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  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  1  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
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 15 23  2  0  0  0  0
 11 23  1  0  0  0  0
  4 24  1  0  0  0  0
  2 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END

HMDB0252216
     RDKit          3D
Fenpropathrin
 49 51  0  0  0  0  0  0  0  0999 V2000
   -5.7171    0.8952    1.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6676    0.6691   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3941    1.8232   -0.9165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5058   -0.1907    0.4622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1908    0.3933    0.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9695    0.9707   -0.9070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1293    0.3488    1.0924 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1329    0.9019    0.8445 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4982    1.9686    1.7568 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7933    2.8081    2.4950 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2117   -0.1323    0.8556 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2617   -1.0932    1.8455 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2582   -2.0498    1.8572 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2056   -2.0257    0.8570 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1969   -1.0780   -0.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1759   -1.0972   -1.1466 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3236   -0.3624   -0.9054 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3728   -0.9770   -0.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5599   -0.3270    0.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6918    0.9976   -0.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6626    1.6279   -0.9899 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4811    0.9570   -1.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1791   -0.1432   -0.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4267   -0.7013   -0.5408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4848   -1.7132   -0.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1542   -0.7909   -2.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4992    1.9109    1.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6402    0.1899    1.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7296    0.9598    0.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3685    2.3458   -1.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0144    1.4929   -1.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6673    2.5512   -0.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5725   -0.6724    1.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0910    1.3564   -0.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5046   -1.1082    2.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2851   -2.7981    2.6404 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0019   -2.7743    0.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2753   -2.0129    0.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3477   -0.8722    0.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6284    1.4798   -0.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7856    2.6604   -1.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6759    1.4676   -1.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1635    0.5916   -0.9073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2034   -2.7135   -0.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4475   -1.7745    1.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4899   -1.4235   -0.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2194   -0.3574   -2.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0301   -0.3042   -2.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2425   -1.8747   -2.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  3  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 15 23  2  0
  4 24  1  0
 24 25  1  0
 24 26  1  0
 24  2  1  0
 23 11  1  0
 22 17  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  8 34  1  0
 12 35  1  0
 13 36  1  0
 14 37  1  0
 18 38  1  0
 19 39  1  0
 20 40  1  0
 21 41  1  0
 22 42  1  0
 23 43  1  0
 25 44  1  0
 25 45  1  0
 25 46  1  0
 26 47  1  0
 26 48  1  0
 26 49  1  0
M  END


  Mrv0541 02241204382D          

 26 28  0  0  0  0            999 V2000
    2.6041   -2.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7474   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9721   -3.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   -4.2778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6867   -4.2778    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  3  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  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  1  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
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 15 23  2  0  0  0  0
 11 23  1  0  0  0  0
  4 24  1  0  0  0  0
  2 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252216

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)C(C(=O)OC(C#N)C2=CC=CC(OC3=CC=CC=C3)=C2)C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C22H23NO3/c1-21(2)19(22(21,3)4)20(24)26-18(14-23)15-9-8-12-17(13-15)25-16-10-6-5-7-11-16/h5-13,18-19H,1-4H3

> <INCHI_KEY>
XQUXKZZNEFRCAW-UHFFFAOYSA-N

> <FORMULA>
C22H23NO3

> <MOLECULAR_WEIGHT>
349.4229

> <EXACT_MASS>
349.167793607

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
37.50099790015032

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
cyano(3-phenoxyphenyl)methyl 2,2,3,3-tetramethylcyclopropane-1-carboxylate

> <ALOGPS_LOGP>
5.24

> <JCHEM_LOGP>
4.84912576

> <ALOGPS_LOGS>
-5.07

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.619196722796632

> <JCHEM_PKA_STRONGEST_BASIC>
-7.131896847976252

> <JCHEM_POLAR_SURFACE_AREA>
59.32000000000001

> <JCHEM_REFRACTIVITY>
98.52200000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.99e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
Rody

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252216
     RDKit          3D
Fenpropathrin
 49 51  0  0  0  0  0  0  0  0999 V2000
   -5.7171    0.8952    1.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6676    0.6691   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3941    1.8232   -0.9165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5058   -0.1907    0.4622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1908    0.3933    0.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9695    0.9707   -0.9070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1293    0.3488    1.0924 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1329    0.9019    0.8445 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4982    1.9686    1.7568 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7933    2.8081    2.4950 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2117   -0.1323    0.8556 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2617   -1.0932    1.8455 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2582   -2.0498    1.8572 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2056   -2.0257    0.8570 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1969   -1.0780   -0.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1759   -1.0972   -1.1466 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3236   -0.3624   -0.9054 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3728   -0.9770   -0.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5599   -0.3270    0.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6918    0.9976   -0.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6626    1.6279   -0.9899 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4811    0.9570   -1.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1791   -0.1432   -0.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4267   -0.7013   -0.5408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4848   -1.7132   -0.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1542   -0.7909   -2.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4992    1.9109    1.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6402    0.1899    1.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7296    0.9598    0.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3685    2.3458   -1.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0144    1.4929   -1.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6673    2.5512   -0.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5725   -0.6724    1.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0910    1.3564   -0.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5046   -1.1082    2.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2851   -2.7981    2.6404 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0019   -2.7743    0.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2753   -2.0129    0.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3477   -0.8722    0.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6284    1.4798   -0.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7856    2.6604   -1.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6759    1.4676   -1.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1635    0.5916   -0.9073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2034   -2.7135   -0.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4475   -1.7745    1.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4899   -1.4235   -0.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2194   -0.3574   -2.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0301   -0.3042   -2.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2425   -1.8747   -2.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  3  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 15 23  2  0
  4 24  1  0
 24 25  1  0
 24 26  1  0
 24  2  1  0
 23 11  1  0
 22 17  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  8 34  1  0
 12 35  1  0
 13 36  1  0
 14 37  1  0
 18 38  1  0
 19 39  1  0
 20 40  1  0
 21 41  1  0
 22 42  1  0
 23 43  1  0
 25 44  1  0
 25 45  1  0
 25 46  1  0
 26 47  1  0
 26 48  1  0
 26 49  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       4.861  -3.873   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.128  -5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.681  -5.917   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       9.336  -5.390   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      12.003  -3.850   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      12.003   2.310   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.671   2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      16.004   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      16.004   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.671  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.337   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.898  -6.724   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.782  -7.985   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.015  -7.985   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4   24                                             
CONECT    3    2                                                            
CONECT    4    2    5   24                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    8   12   23                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   23                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   17                                                       
CONECT   23   15   11                                                       
CONECT   24    4    2   25   26                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

COMPND    HMDB0252216
HETATM    1  C1  UNL     1      -5.717   0.895   1.054  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.668   0.669  -0.001  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.394   1.823  -0.917  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.506  -0.191   0.462  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.191   0.393   0.187  1.00  0.00           C  
HETATM    6  O1  UNL     1      -1.970   0.971  -0.907  1.00  0.00           O  
HETATM    7  O2  UNL     1      -1.129   0.349   1.092  1.00  0.00           O  
HETATM    8  C6  UNL     1       0.133   0.902   0.844  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.498   1.969   1.757  1.00  0.00           C  
HETATM   10  N1  UNL     1       0.793   2.808   2.495  1.00  0.00           N  
HETATM   11  C8  UNL     1       1.212  -0.132   0.856  1.00  0.00           C  
HETATM   12  C9  UNL     1       1.262  -1.093   1.845  1.00  0.00           C  
HETATM   13  C10 UNL     1       2.258  -2.050   1.857  1.00  0.00           C  
HETATM   14  C11 UNL     1       3.206  -2.026   0.857  1.00  0.00           C  
HETATM   15  C12 UNL     1       3.197  -1.078  -0.161  1.00  0.00           C  
HETATM   16  O3  UNL     1       4.176  -1.097  -1.147  1.00  0.00           O  
HETATM   17  C13 UNL     1       5.324  -0.362  -0.905  1.00  0.00           C  
HETATM   18  C14 UNL     1       6.373  -0.977  -0.270  1.00  0.00           C  
HETATM   19  C15 UNL     1       7.560  -0.327   0.015  1.00  0.00           C  
HETATM   20  C16 UNL     1       7.692   0.998  -0.357  1.00  0.00           C  
HETATM   21  C17 UNL     1       6.663   1.628  -0.990  1.00  0.00           C  
HETATM   22  C18 UNL     1       5.481   0.957  -1.266  1.00  0.00           C  
HETATM   23  C19 UNL     1       2.179  -0.143  -0.127  1.00  0.00           C  
HETATM   24  C20 UNL     1      -4.427  -0.701  -0.541  1.00  0.00           C  
HETATM   25  C21 UNL     1      -5.485  -1.713  -0.076  1.00  0.00           C  
HETATM   26  C22 UNL     1      -4.154  -0.791  -2.005  1.00  0.00           C  
HETATM   27  H1  UNL     1      -5.499   1.911   1.498  1.00  0.00           H  
HETATM   28  H2  UNL     1      -5.640   0.190   1.902  1.00  0.00           H  
HETATM   29  H3  UNL     1      -6.730   0.960   0.619  1.00  0.00           H  
HETATM   30  H4  UNL     1      -5.369   2.346  -1.082  1.00  0.00           H  
HETATM   31  H5  UNL     1      -4.014   1.493  -1.912  1.00  0.00           H  
HETATM   32  H6  UNL     1      -3.667   2.551  -0.522  1.00  0.00           H  
HETATM   33  H7  UNL     1      -3.572  -0.672   1.479  1.00  0.00           H  
HETATM   34  H8  UNL     1       0.091   1.356  -0.181  1.00  0.00           H  
HETATM   35  H9  UNL     1       0.505  -1.108   2.640  1.00  0.00           H  
HETATM   36  H10 UNL     1       2.285  -2.798   2.640  1.00  0.00           H  
HETATM   37  H11 UNL     1       4.002  -2.774   0.849  1.00  0.00           H  
HETATM   38  H12 UNL     1       6.275  -2.013   0.024  1.00  0.00           H  
HETATM   39  H13 UNL     1       8.348  -0.872   0.520  1.00  0.00           H  
HETATM   40  H14 UNL     1       8.628   1.480  -0.123  1.00  0.00           H  
HETATM   41  H15 UNL     1       6.786   2.660  -1.272  1.00  0.00           H  
HETATM   42  H16 UNL     1       4.676   1.468  -1.766  1.00  0.00           H  
HETATM   43  H17 UNL     1       2.164   0.592  -0.907  1.00  0.00           H  
HETATM   44  H18 UNL     1      -5.203  -2.713  -0.461  1.00  0.00           H  
HETATM   45  H19 UNL     1      -5.448  -1.774   1.031  1.00  0.00           H  
HETATM   46  H20 UNL     1      -6.490  -1.423  -0.391  1.00  0.00           H  
HETATM   47  H21 UNL     1      -3.219  -0.357  -2.353  1.00  0.00           H  
HETATM   48  H22 UNL     1      -5.030  -0.304  -2.526  1.00  0.00           H  
HETATM   49  H23 UNL     1      -4.243  -1.875  -2.311  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3    4   24
CONECT    3   30   31   32
CONECT    4    5   24   33
CONECT    5    6    6    7
CONECT    7    8
CONECT    8    9   11   34
CONECT    9   10   10   10
CONECT   11   12   12   23
CONECT   12   13   35
CONECT   13   14   14   36
CONECT   14   15   37
CONECT   15   16   23   23
CONECT   16   17
CONECT   17   18   18   22
CONECT   18   19   38
CONECT   19   20   20   39
CONECT   20   21   40
CONECT   21   22   22   41
CONECT   22   42
CONECT   23   43
CONECT   24   25   26
CONECT   25   44   45   46
CONECT   26   47   48   49
END

HMDB0252216
     RDKit          3D
Fenpropathrin
 49 51  0  0  0  0  0  0  0  0999 V2000
   -5.7171    0.8952    1.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6676    0.6691   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3941    1.8232   -0.9165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5058   -0.1907    0.4622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1908    0.3933    0.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9695    0.9707   -0.9070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1293    0.3488    1.0924 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1329    0.9019    0.8445 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4982    1.9686    1.7568 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7933    2.8081    2.4950 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2117   -0.1323    0.8556 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2617   -1.0932    1.8455 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2582   -2.0498    1.8572 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2056   -2.0257    0.8570 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1969   -1.0780   -0.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1759   -1.0972   -1.1466 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3236   -0.3624   -0.9054 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3728   -0.9770   -0.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5599   -0.3270    0.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6918    0.9976   -0.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6626    1.6279   -0.9899 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4811    0.9570   -1.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1791   -0.1432   -0.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4267   -0.7013   -0.5408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4848   -1.7132   -0.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1542   -0.7909   -2.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4992    1.9109    1.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6402    0.1899    1.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7296    0.9598    0.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3685    2.3458   -1.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0144    1.4929   -1.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6673    2.5512   -0.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5725   -0.6724    1.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0910    1.3564   -0.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5046   -1.1082    2.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2851   -2.7981    2.6404 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0019   -2.7743    0.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2753   -2.0129    0.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3477   -0.8722    0.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6284    1.4798   -0.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7856    2.6604   -1.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6759    1.4676   -1.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1635    0.5916   -0.9073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2034   -2.7135   -0.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4475   -1.7745    1.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4899   -1.4235   -0.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2194   -0.3574   -2.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0301   -0.3042   -2.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2425   -1.8747   -2.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  3  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 15 23  2  0
  4 24  1  0
 24 25  1  0
 24 26  1  0
 24  2  1  0
 23 11  1  0
 22 17  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  8 34  1  0
 12 35  1  0
 13 36  1  0
 14 37  1  0
 18 38  1  0
 19 39  1  0
 20 40  1  0
 21 41  1  0
 22 42  1  0
 23 43  1  0
 25 44  1  0
 25 45  1  0
 25 46  1  0
 26 47  1  0
 26 48  1  0
 26 49  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(+-)-Fenpropathrin	ChEBI
2,2,3,3-Tetramethylcyclopropanecarboxylic acid cyano(3-phenoxyphenyl)methyl ester	ChEBI
Meothrin	ChEBI
2,2,3,3-Tetramethylcyclopropanecarboxylate cyano(3-phenoxyphenyl)methyl ester	Generator
Fenpropathrin, (R)-isomer	MeSH
Fenpropathrin, (S)-isomer	MeSH
Fenpropathrin, (+-)-isomer	MeSH

Chemical Formula

C₂₂H₂₃NO₃

Average Molecular Weight

349.4229

Monoisotopic Molecular Weight

349.167793607

IUPAC Name

cyano(3-phenoxyphenyl)methyl 2,2,3,3-tetramethylcyclopropane-1-carboxylate

Traditional Name

Rody

CAS Registry Number

Not Available

SMILES

CC1(C)C(C(=O)OC(C#N)C2=CC=CC(OC3=CC=CC=C3)=C2)C1(C)C

InChI Identifier

InChI=1S/C22H23NO3/c1-21(2)19(22(21,3)4)20(24)26-18(14-23)15-9-8-12-17(13-15)25-16-10-6-5-7-11-16/h5-13,18-19H,1-4H3

InChI Key

XQUXKZZNEFRCAW-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
Benzyloxycarbonyl
Phenoxy compound
Phenol ether
Cyclopropanecarboxylic acid or derivatives
Carboxylic acid ester
Nitrile
Carbonitrile
Monocarboxylic acid or derivatives
Ether
Carboxylic acid derivative
Hydrocarbon derivative
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

aromatic ether (CHEBI:39353 )
cyclopropanecarboxylate ester (CHEBI:39353 )
Pyrethroid insecticides (C18411 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Cellular substructure

Membrane (HMDB: HMDB0252216)

Process

Not Available

Role

Industrial application

Manufacturing industry

Material processing agent

Coloring agent

Fluorescent agent

agrochemical (HMDB: HMDB0252216)
pyrethroid ester acaricide (HMDB: HMDB0252216)

Agriculture

Pesticide

Insecticide

pyrethroid ester insecticide (HMDB: HMDB0252216)

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	5.24	ALOGPS
logP	4.85	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	10.62	ChemAxon
pKa (Strongest Basic)	-7.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	59.32 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	98.52 m³·mol⁻¹	ChemAxon
Polarizability	37.5 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	191.697	30932474
DeepCCS	[M-H]-	189.339	30932474
DeepCCS	[M-2H]-	223.608	30932474
DeepCCS	[M+Na]+	198.836	30932474
AllCCS	[M+H]+	185.2	32859911
AllCCS	[M+H-H2O]+	182.3	32859911
AllCCS	[M+NH4]+	187.8	32859911
AllCCS	[M+Na]+	188.6	32859911
AllCCS	[M-H]-	189.6	32859911
AllCCS	[M+Na-2H]-	189.0	32859911
AllCCS	[M+HCOO]-	188.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Fenpropathrin	CC1(C)C(C(=O)OC(C#N)C2=CC=CC(OC3=CC=CC=C3)=C2)C1(C)C	2745.8	Standard polar	33892256
Fenpropathrin	CC1(C)C(C(=O)OC(C#N)C2=CC=CC(OC3=CC=CC=C3)=C2)C1(C)C	2418.9	Standard non polar	33892256
Fenpropathrin	CC1(C)C(C(=O)OC(C#N)C2=CC=CC(OC3=CC=CC=C3)=C2)C1(C)C	2500.0	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 - Fenpropathrin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-8190000000-3ab2c641009bca73eff0	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fenpropathrin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-055e-9310000000-3f3f82abaab71f61940e	2014-09-20	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenpropathrin 10V, Positive-QTOF	splash10-0udi-0309000000-0b8bf0e2f0cbbe1cdc7b	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenpropathrin 20V, Positive-QTOF	splash10-0fb9-1915000000-5daae9be0a3966abf54f	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenpropathrin 40V, Positive-QTOF	splash10-003r-9700000000-3f5a0f83bca058f8e7bb	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenpropathrin 10V, Negative-QTOF	splash10-0002-0019000000-2ac2533677ffc3559eb8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenpropathrin 20V, Negative-QTOF	splash10-0002-0129000000-fcceee24fcc0851f1790	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenpropathrin 40V, Negative-QTOF	splash10-006x-5910000000-c222e81ab53f32f5255c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenpropathrin 10V, Positive-QTOF	splash10-0zfr-5139000000-0f04f4e25aa15f10dab8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenpropathrin 20V, Positive-QTOF	splash10-0a6s-2295000000-5e10090c5d949e231d79	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenpropathrin 40V, Positive-QTOF	splash10-0a4i-9340000000-a05130253f7bf6ef49c2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenpropathrin 10V, Negative-QTOF	splash10-0002-0809000000-a13521bafe65cceaf5e9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenpropathrin 20V, Negative-QTOF	splash10-006t-2549000000-cfbfa4d823a487546f78	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenpropathrin 40V, Negative-QTOF	splash10-000t-9210000000-027325d32fb2ad2da9df	2021-10-12	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

43074

KEGG Compound ID

C18411

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Fenpropathrin

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

39353

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 Fenpropathrin (HMDB0252216)

MOL for HMDB0252216 (Fenpropathrin)

3D MOL for HMDB0252216 (Fenpropathrin)

3D SDF for HMDB0252216 (Fenpropathrin)

3D-SDF for HMDB0252216 (Fenpropathrin)

PDB for HMDB0252216 (Fenpropathrin)

3D PDB for HMDB0252216 (Fenpropathrin)

SMILES for HMDB0252216 (Fenpropathrin)

INCHI for HMDB0252216 (Fenpropathrin)

Structure for HMDB0252216 (Fenpropathrin)

3D Structure for HMDB0252216 (Fenpropathrin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra