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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 06:23:57 UTC

Update Date

2021-09-26 23:00:42 UTC

HMDB ID

HMDB0249673

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Carfentrazone-ethyl

Description

Carfentrazone-ethyl belongs to the class of organic compounds known as phenyl-1,2,4-triazoles. These are organic compounds containing a 1,2,4-triazole substituted by a phenyl group. Based on a literature review a significant number of articles have been published on Carfentrazone-ethyl. This compound has been identified in human blood as reported by (PMID: 31557052 ). Carfentrazone-ethyl is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Carfentrazone-ethyl 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 09261217442D          
 
 26 27  0  0  0  0            999 V2000
   13.5167  -13.0053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7723  -12.2209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1062  -11.7324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4363  -12.2209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6916  -13.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4874  -10.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4874  -11.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2042  -12.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9169  -11.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9169  -10.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2042  -10.5722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6268  -12.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3400  -11.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0532  -12.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7663  -11.8078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4753  -12.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1885  -11.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7701  -10.5722    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.6268  -10.5681    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   17.3358  -10.9827    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   18.0903  -13.0475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7218  -11.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0087  -12.2183    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.2732  -13.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1397  -10.9452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7177  -10.9786    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  0  0  0  0
  2  3  1  0  0  0  0
 13 14  1  0  0  0  0
  3  4  1  0  0  0  0
 14 15  1  0  0  0  0
  4  5  1  0  0  0  0
 15 16  1  0  0  0  0
  5  1  2  0  0  0  0
 16 17  1  0  0  0  0
  6  7  2  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
 10 19  1  0  0  0  0
  8  9  2  0  0  0  0
 13 20  1  0  0  0  0
  9 10  1  0  0  0  0
 14 21  2  0  0  0  0
  7  2  1  0  0  0  0
 10 11  2  0  0  0  0
  4 22  1  0  0  0  0
 11  6  1  0  0  0  0
 22 23  1  0  0  0  0
  5 24  1  0  0  0  0
  9 12  1  0  0  0  0
  3 25  2  0  0  0  0
  1  2  1  0  0  0  0
 22 26  1  0  0  0  0
M  END

HMDB0249673
     RDKit          3D
Carfentrazone-ethyl
 40 41  0  0  0  0  0  0  0  0999 V2000
    6.0854   -0.1770    1.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8251    0.6583    1.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8418   -0.1455    0.3859 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0591   -0.5959   -0.9052 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1529   -0.2626   -1.4433 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1105   -1.4228   -1.6576 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3432   -1.4271   -3.4125 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7141   -1.4483   -1.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8515   -0.2748   -1.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3816   -0.4293   -0.5295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2992    0.5648   -0.3915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5403    0.3680    0.3059 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8254    0.4154    1.5746 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1255    0.1494    1.7699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8902    0.0877    3.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6755   -0.0733    0.5674 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0683   -0.4064    0.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1039   -1.4562   -0.6684 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7010    0.6552   -0.3681 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6932    0.0634   -0.3273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7997   -0.0681   -1.5899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9940    1.7776   -0.9617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8912    2.8076   -0.8453 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1942    1.9525   -1.6371 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1440    0.9222   -1.7804 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6181    1.2842   -2.6785 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.8867   -1.2354    0.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4684   -0.1892    2.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9034    0.2169    0.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4423    0.9036    2.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0241    1.5756    0.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4473   -2.5571   -1.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1233   -2.2000   -1.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5829   -1.9810   -0.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6151   -1.3886   -0.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1412   -0.0495    3.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3798    1.0524    3.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5960   -0.7665    3.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5455   -0.6971    1.1818 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4481    2.8960   -2.0903 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
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 16 20  1  0
 20 21  2  0
 11 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 25  9  1  0
 20 12  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  6 32  1  0
  8 33  1  0
  8 34  1  0
 10 35  1  0
 15 36  1  0
 15 37  1  0
 15 38  1  0
 17 39  1  0
 24 40  1  0
M  END

 
  Mrv0541 09261217442D          
 
 26 27  0  0  0  0            999 V2000
   13.5167  -13.0053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7723  -12.2209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1062  -11.7324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4363  -12.2209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6916  -13.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4874  -10.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4874  -11.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2042  -12.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9169  -11.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9169  -10.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2042  -10.5722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6268  -12.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3400  -11.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0532  -12.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7663  -11.8078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4753  -12.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1885  -11.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7701  -10.5722    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.6268  -10.5681    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   17.3358  -10.9827    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   18.0903  -13.0475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7218  -11.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0087  -12.2183    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.2732  -13.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1397  -10.9452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7177  -10.9786    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  0  0  0  0
  2  3  1  0  0  0  0
 13 14  1  0  0  0  0
  3  4  1  0  0  0  0
 14 15  1  0  0  0  0
  4  5  1  0  0  0  0
 15 16  1  0  0  0  0
  5  1  2  0  0  0  0
 16 17  1  0  0  0  0
  6  7  2  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
 10 19  1  0  0  0  0
  8  9  2  0  0  0  0
 13 20  1  0  0  0  0
  9 10  1  0  0  0  0
 14 21  2  0  0  0  0
  7  2  1  0  0  0  0
 10 11  2  0  0  0  0
  4 22  1  0  0  0  0
 11  6  1  0  0  0  0
 22 23  1  0  0  0  0
  5 24  1  0  0  0  0
  9 12  1  0  0  0  0
  3 25  2  0  0  0  0
  1  2  1  0  0  0  0
 22 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249673

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOC(=O)C(Cl)CC1=CC(N2N=C(C)N(C(F)F)C2=O)=C(F)C=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C15H14Cl2F3N3O3/c1-3-26-13(24)10(17)4-8-5-12(11(18)6-9(8)16)23-15(25)22(14(19)20)7(2)21-23/h5-6,10,14H,3-4H2,1-2H3

> <INCHI_KEY>
MLKCGVHIFJBRCD-UHFFFAOYSA-N

> <FORMULA>
C15H14Cl2F3N3O3

> <MOLECULAR_WEIGHT>
412.191

> <EXACT_MASS>
411.036431358

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
35.54515651596199

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 2-chloro-3-{2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-4-fluorophenyl}propanoate

> <ALOGPS_LOGP>
3.99

> <JCHEM_LOGP>
4.287501919999999

> <ALOGPS_LOGS>
-5.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.254398304441514

> <JCHEM_POLAR_SURFACE_AREA>
62.21

> <JCHEM_REFRACTIVITY>
87.73620000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.13e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
carfentrazone-ethyl

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249673
     RDKit          3D
Carfentrazone-ethyl
 40 41  0  0  0  0  0  0  0  0999 V2000
    6.0854   -0.1770    1.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8251    0.6583    1.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8418   -0.1455    0.3859 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0591   -0.5959   -0.9052 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1529   -0.2626   -1.4433 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1105   -1.4228   -1.6576 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3432   -1.4271   -3.4125 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7141   -1.4483   -1.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8515   -0.2748   -1.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3816   -0.4293   -0.5295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2992    0.5648   -0.3915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5403    0.3680    0.3059 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8254    0.4154    1.5746 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1255    0.1494    1.7699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8902    0.0877    3.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6755   -0.0733    0.5674 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0683   -0.4064    0.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1039   -1.4562   -0.6684 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7010    0.6552   -0.3681 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6932    0.0634   -0.3273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7997   -0.0681   -1.5899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9940    1.7776   -0.9617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8912    2.8076   -0.8453 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1942    1.9525   -1.6371 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1440    0.9222   -1.7804 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6181    1.2842   -2.6785 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.8867   -1.2354    0.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4684   -0.1892    2.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9034    0.2169    0.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4423    0.9036    2.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0241    1.5756    0.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4473   -2.5571   -1.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1233   -2.2000   -1.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5829   -1.9810   -0.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6151   -1.3886   -0.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1412   -0.0495    3.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3798    1.0524    3.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5960   -0.7665    3.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5455   -0.6971    1.1818 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4481    2.8960   -2.0903 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
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 16 20  1  0
 20 21  2  0
 11 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 25  9  1  0
 20 12  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  6 32  1  0
  8 33  1  0
  8 34  1  0
 10 35  1  0
 15 36  1  0
 15 37  1  0
 15 38  1  0
 17 39  1  0
 24 40  1  0
M  END

HEADER    PROTEIN                                 26-SEP-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-SEP-12         0                                  
HETATM    1  N   UNK     0      25.231 -24.277   0.000  0.00  0.00           N+0
HETATM    2  N   UNK     0      25.708 -22.812   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      24.465 -21.900   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      23.214 -22.812   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      23.691 -24.277   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      27.043 -20.501   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      27.043 -22.041   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      28.381 -22.815   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      29.712 -22.041   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      29.712 -20.501   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      28.381 -19.735   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      31.037 -22.815   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      32.368 -22.041   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      33.699 -22.815   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      35.030 -22.041   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      36.354 -22.815   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      37.685 -22.041   0.000  0.00  0.00           C+0
HETATM   18  F   UNK     0      25.704 -19.735   0.000  0.00  0.00           F+0
HETATM   19 Cl   UNK     0      31.037 -19.727   0.000  0.00  0.00          Cl+0
HETATM   20 Cl   UNK     0      32.360 -20.501   0.000  0.00  0.00          Cl+0
HETATM   21  O   UNK     0      33.769 -24.355   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      21.881 -22.033   0.000  0.00  0.00           C+0
HETATM   23  F   UNK     0      20.550 -22.807   0.000  0.00  0.00           F+0
HETATM   24  C   UNK     0      22.910 -25.602   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      24.527 -20.431   0.000  0.00  0.00           O+0
HETATM   26  F   UNK     0      21.873 -20.493   0.000  0.00  0.00           F+0
CONECT    1    5    2                                                       
CONECT    2    3    7    1                                                  
CONECT    3    2    4   25                                                  
CONECT    4    3    5   22                                                  
CONECT    5    4    1   24                                                  
CONECT    6    7   18   11                                                  
CONECT    7    6    8    2                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   12                                                  
CONECT   10   19    9   11                                                  
CONECT   11   10    6                                                       
CONECT   12   13    9                                                       
CONECT   13   12   14   20                                                  
CONECT   14   13   15   21                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18    6                                                            
CONECT   19   10                                                            
CONECT   20   13                                                            
CONECT   21   14                                                            
CONECT   22    4   23   26                                                  
CONECT   23   22                                                            
CONECT   24    5                                                            
CONECT   25    3                                                            
CONECT   26   22                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   54    0
END

COMPND    HMDB0249673
HETATM    1  C1  UNL     1       6.085  -0.177   1.141  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.825   0.658   1.060  1.00  0.00           C  
HETATM    3  O1  UNL     1       3.842  -0.145   0.386  1.00  0.00           O  
HETATM    4  C3  UNL     1       4.059  -0.596  -0.905  1.00  0.00           C  
HETATM    5  O2  UNL     1       5.153  -0.263  -1.443  1.00  0.00           O  
HETATM    6  C4  UNL     1       3.110  -1.423  -1.658  1.00  0.00           C  
HETATM    7 CL1  UNL     1       3.343  -1.427  -3.412  1.00  0.00          CL  
HETATM    8  C5  UNL     1       1.714  -1.448  -1.270  1.00  0.00           C  
HETATM    9  C6  UNL     1       0.852  -0.275  -1.222  1.00  0.00           C  
HETATM   10  C7  UNL     1      -0.382  -0.429  -0.530  1.00  0.00           C  
HETATM   11  C8  UNL     1      -1.299   0.565  -0.391  1.00  0.00           C  
HETATM   12  N1  UNL     1      -2.540   0.368   0.306  1.00  0.00           N  
HETATM   13  N2  UNL     1      -2.825   0.415   1.575  1.00  0.00           N  
HETATM   14  C9  UNL     1      -4.126   0.149   1.770  1.00  0.00           C  
HETATM   15  C10 UNL     1      -4.890   0.088   3.054  1.00  0.00           C  
HETATM   16  N3  UNL     1      -4.676  -0.073   0.567  1.00  0.00           N  
HETATM   17  C11 UNL     1      -6.068  -0.406   0.232  1.00  0.00           C  
HETATM   18  F1  UNL     1      -6.104  -1.456  -0.668  1.00  0.00           F  
HETATM   19  F2  UNL     1      -6.701   0.655  -0.368  1.00  0.00           F  
HETATM   20  C12 UNL     1      -3.693   0.063  -0.327  1.00  0.00           C  
HETATM   21  O3  UNL     1      -3.800  -0.068  -1.590  1.00  0.00           O  
HETATM   22  C13 UNL     1      -0.994   1.778  -0.962  1.00  0.00           C  
HETATM   23  F3  UNL     1      -1.891   2.808  -0.845  1.00  0.00           F  
HETATM   24  C14 UNL     1       0.194   1.952  -1.637  1.00  0.00           C  
HETATM   25  C15 UNL     1       1.144   0.922  -1.780  1.00  0.00           C  
HETATM   26 CL2  UNL     1       2.618   1.284  -2.678  1.00  0.00          CL  
HETATM   27  H1  UNL     1       5.887  -1.235   0.890  1.00  0.00           H  
HETATM   28  H2  UNL     1       6.468  -0.189   2.204  1.00  0.00           H  
HETATM   29  H3  UNL     1       6.903   0.217   0.503  1.00  0.00           H  
HETATM   30  H4  UNL     1       4.442   0.904   2.054  1.00  0.00           H  
HETATM   31  H5  UNL     1       5.024   1.576   0.444  1.00  0.00           H  
HETATM   32  H6  UNL     1       3.447  -2.557  -1.409  1.00  0.00           H  
HETATM   33  H7  UNL     1       1.123  -2.200  -1.925  1.00  0.00           H  
HETATM   34  H8  UNL     1       1.583  -1.981  -0.248  1.00  0.00           H  
HETATM   35  H9  UNL     1      -0.615  -1.389  -0.081  1.00  0.00           H  
HETATM   36  H10 UNL     1      -4.141  -0.050   3.857  1.00  0.00           H  
HETATM   37  H11 UNL     1      -5.380   1.052   3.208  1.00  0.00           H  
HETATM   38  H12 UNL     1      -5.596  -0.766   3.007  1.00  0.00           H  
HETATM   39  H13 UNL     1      -6.546  -0.697   1.182  1.00  0.00           H  
HETATM   40  H14 UNL     1       0.448   2.896  -2.090  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3   30   31
CONECT    3    4
CONECT    4    5    5    6
CONECT    6    7    8   32
CONECT    8    9   33   34
CONECT    9   10   10   25
CONECT   10   11   35
CONECT   11   12   22   22
CONECT   12   13   20
CONECT   13   14   14
CONECT   14   15   16
CONECT   15   36   37   38
CONECT   16   17   20
CONECT   17   18   19   39
CONECT   20   21   21
CONECT   22   23   24
CONECT   24   25   25   40
CONECT   25   26
END

HMDB0249673
     RDKit          3D
Carfentrazone-ethyl
 40 41  0  0  0  0  0  0  0  0999 V2000
    6.0854   -0.1770    1.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8251    0.6583    1.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8418   -0.1455    0.3859 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0591   -0.5959   -0.9052 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1529   -0.2626   -1.4433 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1105   -1.4228   -1.6576 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3432   -1.4271   -3.4125 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7141   -1.4483   -1.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8515   -0.2748   -1.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3816   -0.4293   -0.5295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2992    0.5648   -0.3915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5403    0.3680    0.3059 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8254    0.4154    1.5746 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1255    0.1494    1.7699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8902    0.0877    3.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6755   -0.0733    0.5674 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0683   -0.4064    0.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1039   -1.4562   -0.6684 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7010    0.6552   -0.3681 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6932    0.0634   -0.3273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7997   -0.0681   -1.5899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9940    1.7776   -0.9617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8912    2.8076   -0.8453 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1942    1.9525   -1.6371 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1440    0.9222   -1.7804 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6181    1.2842   -2.6785 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.8867   -1.2354    0.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4684   -0.1892    2.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9034    0.2169    0.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4423    0.9036    2.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0241    1.5756    0.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4473   -2.5571   -1.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1233   -2.2000   -1.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5829   -1.9810   -0.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6151   -1.3886   -0.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1412   -0.0495    3.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3798    1.0524    3.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5960   -0.7665    3.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5455   -0.6971    1.1818 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4481    2.8960   -2.0903 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
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 16 20  1  0
 20 21  2  0
 11 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 25  9  1  0
 20 12  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  6 32  1  0
  8 33  1  0
  8 34  1  0
 10 35  1  0
 15 36  1  0
 15 37  1  0
 15 38  1  0
 17 39  1  0
 24 40  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
((14)C)Carfentrazone-ethyl	MeSH
Ethyl alpha-2-dichloro-5-(4-(difluoromethyl)-4,5-dihydro-3-methyl-5-oxo-1H-1,2,4-triazol-1-yl)-4-fluorobenzenepropanoate	MeSH

Chemical Formula

C₁₅H₁₄Cl₂F₃N₃O₃

Average Molecular Weight

412.191

Monoisotopic Molecular Weight

411.036431358

IUPAC Name

ethyl 2-chloro-3-{2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-4-fluorophenyl}propanoate

Traditional Name

carfentrazone-ethyl

CAS Registry Number

Not Available

SMILES

CCOC(=O)C(Cl)CC1=CC(N2N=C(C)N(C(F)F)C2=O)=C(F)C=C1Cl

InChI Identifier

InChI=1S/C15H14Cl2F3N3O3/c1-3-26-13(24)10(17)4-8-5-12(11(18)6-9(8)16)23-15(25)22(14(19)20)7(2)21-23/h5-6,10,14H,3-4H2,1-2H3

InChI Key

MLKCGVHIFJBRCD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenyl-1,2,4-triazoles. These are organic compounds containing a 1,2,4-triazole substituted by a phenyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Triazoles

Direct Parent

Phenyl-1,2,4-triazoles

Alternative Parents

Substituents

Phenyl-1,2,4-triazole
Chlorobenzene
Fatty acid ester
Fluorobenzene
Halobenzene
Aryl chloride
Aryl fluoride
Aryl halide
Monocyclic benzene moiety
Benzenoid
Fatty acyl
Heteroaromatic compound
Alpha-halocarboxylic acid or derivatives
Alpha-halocarboxylic acid derivative
Carboxylic acid ester
Azacycle
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Carbonyl group
Organohalogen compound
Alkyl halide
Alkyl fluoride
Alkyl chloride
Organooxygen compound
Hydrocarbon derivative
Organochloride
Organofluoride
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

organofluorine compound (CHEBI:3416 )
Pesticides (C11094 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Cellular substructure

Membrane (HMDB: HMDB0249673)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.99	ALOGPS
logP	4.29	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Basic)	-7.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	62.21 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	87.74 m³·mol⁻¹	ChemAxon
Polarizability	35.55 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]+	183.783	30932474
DeepCCS	[M-H]-	181.337	30932474
DeepCCS	[M-2H]-	215.717	30932474
DeepCCS	[M+Na]+	191.459	30932474
AllCCS	[M+H]+	184.5	32859911
AllCCS	[M+H-H2O]+	181.9	32859911
AllCCS	[M+NH4]+	186.8	32859911
AllCCS	[M+Na]+	187.5	32859911
AllCCS	[M-H]-	182.0	32859911
AllCCS	[M+Na-2H]-	181.7	32859911
AllCCS	[M+HCOO]-	181.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Carfentrazone-ethyl	CCOC(=O)C(Cl)CC1=CC(N2N=C(C)N(C(F)F)C2=O)=C(F)C=C1Cl	3231.2	Standard polar	33892256
Carfentrazone-ethyl	CCOC(=O)C(Cl)CC1=CC(N2N=C(C)N(C(F)F)C2=O)=C(F)C=C1Cl	2247.6	Standard non polar	33892256
Carfentrazone-ethyl	CCOC(=O)C(Cl)CC1=CC(N2N=C(C)N(C(F)F)C2=O)=C(F)C=C1Cl	2384.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Carfentrazone-ethyl GC-MS (Non-derivatized) - 70eV, Positive	splash10-004j-9234000000-7fb4e7e380bf8e0a2d43	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carfentrazone-ethyl GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-03ec-1429100000-3b153ce061eafe11bb29	2014-10-20	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Carfentrazone-ethyl 45V, Positive-QTOF	splash10-0fba-0195000000-30d06b61935e7ffbdcc2	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Carfentrazone-ethyl 60V, Positive-QTOF	splash10-00bc-0490000000-e386d7b27e56da4eb555	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Carfentrazone-ethyl 30V, Positive-QTOF	splash10-00kb-0009000000-afc535c3cbf8dea68646	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Carfentrazone-ethyl 15V, Positive-QTOF	splash10-03yi-0009600000-a552ec509d50ae8e0d98	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Carfentrazone-ethyl 75V, Positive-QTOF	splash10-00ou-0940000000-fafe9c790cea3eb58eb7	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Carfentrazone-ethyl 90V, Positive-QTOF	splash10-00mo-0910000000-e9a8378e4d00552e1205	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carfentrazone-ethyl 10V, Positive-QTOF	splash10-03di-1209500000-dda3116936ad8755bc19	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carfentrazone-ethyl 20V, Positive-QTOF	splash10-0006-9113000000-b558b0dc60e2060a28a9	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carfentrazone-ethyl 40V, Positive-QTOF	splash10-0a4i-7920000000-c0d0b986c4c4c16748b4	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carfentrazone-ethyl 10V, Negative-QTOF	splash10-0006-9000000000-08c964d8471330a35c21	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carfentrazone-ethyl 20V, Negative-QTOF	splash10-03xr-9316000000-ec86f68cc29f8bd196e8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carfentrazone-ethyl 40V, Negative-QTOF	splash10-006x-9000000000-8ea6e2e15eef36d82df1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carfentrazone-ethyl 10V, Positive-QTOF	splash10-03di-0003900000-ede933b8dd68d899a8db	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carfentrazone-ethyl 20V, Positive-QTOF	splash10-014j-0009000000-e6b4624f66e3500b78fe	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carfentrazone-ethyl 40V, Positive-QTOF	splash10-000f-3597000000-9239c3ed1faa2e8609bd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carfentrazone-ethyl 10V, Negative-QTOF	splash10-03di-0022900000-b36e79db94173bb2f621	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carfentrazone-ethyl 20V, Negative-QTOF	splash10-0006-0090000000-bc64fa22a027cc77270e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carfentrazone-ethyl 40V, Negative-QTOF	splash10-0v4j-6967000000-dd6d1596788c7cb98141	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

77773

KEGG Compound ID

C11094

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

138244

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1080121

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 Carfentrazone-ethyl (HMDB0249673)

MOL for HMDB0249673 (Carfentrazone-ethyl)

3D MOL for HMDB0249673 (Carfentrazone-ethyl)

3D SDF for HMDB0249673 (Carfentrazone-ethyl)

3D-SDF for HMDB0249673 (Carfentrazone-ethyl)

PDB for HMDB0249673 (Carfentrazone-ethyl)

3D PDB for HMDB0249673 (Carfentrazone-ethyl)

SMILES for HMDB0249673 (Carfentrazone-ethyl)

INCHI for HMDB0249673 (Carfentrazone-ethyl)

Structure for HMDB0249673 (Carfentrazone-ethyl)

3D Structure for HMDB0249673 (Carfentrazone-ethyl)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra