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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 10:13:12 UTC

Update Date

2021-09-26 23:04:51 UTC

HMDB ID

HMDB0252338

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Flumetralin

Description

Flumetralin belongs to the class of organic compounds known as phenylbenzamines. These are aromatic compounds consisting of a benzyl group that is N-linked to a benzamine. Based on a literature review very few articles have been published on Flumetralin. This compound has been identified in human blood as reported by (PMID: 31557052 ). Flumetralin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Flumetralin 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 08291403422D          

 28 29  0  0  0  0            999 V2000
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    5.7750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0500    2.9588    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    6.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5888    6.9020    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4138    5.4730    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  9  6  2  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  4  1  0  0  0  0
 11 10  2  0  0  0  0
 12  5  2  0  0  0  0
 12 10  1  0  0  0  0
 13  6  1  0  0  0  0
 14  7  2  0  0  0  0
 15 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16  9  1  0  0  0  0
 17 11  1  0  0  0  0
 18 12  1  0  0  0  0
 19 16  1  0  0  0  0
 20 16  1  0  0  0  0
 21 16  1  0  0  0  0
 22  2  1  0  0  0  0
 22  8  1  0  0  0  0
 22 15  1  0  0  0  0
 23 13  1  0  0  0  0
 24 14  1  0  0  0  0
 25 23  2  0  0  0  0
 26 23  2  0  0  0  0
 27 24  2  0  0  0  0
 28 24  2  0  0  0  0
M  END

HMDB0252338
     RDKit          3D
Flumetralin
 40 41  0  0  0  0  0  0  0  0999 V2000
    0.1384    3.6830   -0.5228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0643    2.3627   -1.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1060    1.2208   -0.4202 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1758    0.8427    0.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2663   -0.0543    0.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9714   -0.4268    1.4204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6311    0.1259    2.5887 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0074   -1.3205    1.4164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3989   -1.8979    0.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7742   -1.5791   -0.9233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7231   -0.6537   -0.8984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0961   -0.1471   -2.4452 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0477    0.3303   -0.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4895    0.1559    1.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1496    0.9398    2.1872 N   0  0  0  0  0  4  0  0  0  0  0  0
    0.9975    2.1677    2.1076 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0530    0.3986    3.4378 O   0  0  0  0  0  1  0  0  0  0  0  0
    2.4666   -0.8299    1.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9785   -1.5906    0.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9531   -2.6663    0.6313 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3081   -3.8063    1.1225 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7898   -2.9879   -0.4025 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7413   -2.2635    1.7038 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5449   -1.4051   -0.9681 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5662   -0.4186   -1.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4051   -0.2052   -2.6066 N   0  0  0  0  0  4  0  0  0  0  0  0
    0.4837    0.0740   -3.2881 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5997   -0.3617   -3.3909 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.1817    3.7253   -0.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6463    3.8125    0.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0804    4.4657   -1.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0537    2.5330   -1.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6513    2.3029   -2.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7731    1.8909    0.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8652    0.7834    1.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5312   -1.6018    2.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2112   -2.6224    0.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0396   -2.0071   -1.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7855   -0.9492    2.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9234   -2.0200   -1.7574 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  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
  3 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 14 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 19 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 11  5  1  0
 25 13  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  4 34  1  0
  4 35  1  0
  8 36  1  0
  9 37  1  0
 10 38  1  0
 18 39  1  0
 24 40  1  0
M  CHG  4  15   1  17  -1  26   1  28  -1
M  END

  Mrv0541 08291403422D          

 28 29  0  0  0  0            999 V2000
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    5.7750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0500    2.9588    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    6.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5888    6.9020    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4138    5.4730    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  9  6  2  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  4  1  0  0  0  0
 11 10  2  0  0  0  0
 12  5  2  0  0  0  0
 12 10  1  0  0  0  0
 13  6  1  0  0  0  0
 14  7  2  0  0  0  0
 15 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16  9  1  0  0  0  0
 17 11  1  0  0  0  0
 18 12  1  0  0  0  0
 19 16  1  0  0  0  0
 20 16  1  0  0  0  0
 21 16  1  0  0  0  0
 22  2  1  0  0  0  0
 22  8  1  0  0  0  0
 22 15  1  0  0  0  0
 23 13  1  0  0  0  0
 24 14  1  0  0  0  0
 25 23  2  0  0  0  0
 26 23  2  0  0  0  0
 27 24  2  0  0  0  0
 28 24  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252338

> <DATABASE_NAME>
hmdb

> <SMILES>
CCN(CC1=C(Cl)C=CC=C1F)C1=C(C=C(C=C1N(=O)=O)C(F)(F)F)N(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H12ClF4N3O4/c1-2-22(8-10-11(17)4-3-5-12(10)18)15-13(23(25)26)6-9(16(19,20)21)7-14(15)24(27)28/h3-7H,2,8H2,1H3

> <INCHI_KEY>
PWNAWOCHVWERAR-UHFFFAOYSA-N

> <FORMULA>
C16H12ClF4N3O4

> <MOLECULAR_WEIGHT>
421.731

> <EXACT_MASS>
421.045246414

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
33.81535759975806

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2-chloro-6-fluorophenyl)methyl]-N-ethyl-2,6-dinitro-4-(trifluoromethyl)aniline

> <ALOGPS_LOGP>
5.13

> <JCHEM_LOGP>
5.667134219666667

> <ALOGPS_LOGS>
-6.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.231595269405366

> <JCHEM_POLAR_SURFACE_AREA>
94.88

> <JCHEM_REFRACTIVITY>
95.49210000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.10e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
flumetralin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252338
     RDKit          3D
Flumetralin
 40 41  0  0  0  0  0  0  0  0999 V2000
    0.1384    3.6830   -0.5228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0643    2.3627   -1.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1060    1.2208   -0.4202 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1758    0.8427    0.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2663   -0.0543    0.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9714   -0.4268    1.4204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6311    0.1259    2.5887 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0074   -1.3205    1.4164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3989   -1.8979    0.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7742   -1.5791   -0.9233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7231   -0.6537   -0.8984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0961   -0.1471   -2.4452 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0477    0.3303   -0.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4895    0.1559    1.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1496    0.9398    2.1872 N   0  0  0  0  0  4  0  0  0  0  0  0
    0.9975    2.1677    2.1076 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0530    0.3986    3.4378 O   0  0  0  0  0  1  0  0  0  0  0  0
    2.4666   -0.8299    1.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9785   -1.5906    0.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9531   -2.6663    0.6313 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3081   -3.8063    1.1225 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7898   -2.9879   -0.4025 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7413   -2.2635    1.7038 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5449   -1.4051   -0.9681 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5662   -0.4186   -1.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4051   -0.2052   -2.6066 N   0  0  0  0  0  4  0  0  0  0  0  0
    0.4837    0.0740   -3.2881 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5997   -0.3617   -3.3909 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.1817    3.7253   -0.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6463    3.8125    0.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0804    4.4657   -1.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0537    2.5330   -1.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6513    2.3029   -2.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7731    1.8909    0.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8652    0.7834    1.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5312   -1.6018    2.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2112   -2.6224    0.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0396   -2.0071   -1.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7855   -0.9492    2.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9234   -2.0200   -1.7574 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  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
  3 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 14 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 19 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 11  5  1  0
 25 13  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  4 34  1  0
  4 35  1  0
  8 36  1  0
  9 37  1  0
 10 38  1  0
 18 39  1  0
 24 40  1  0
M  CHG  4  15   1  17  -1  26   1  28  -1
M  END

HEADER    PROTEIN                                 29-AUG-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-AUG-14         0                                  
HETATM    1  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.000   6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.668  11.550   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.002   9.240   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -8.002  10.780   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.000   9.240   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.335  10.780   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.668   8.470   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.335   9.240   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -9.336  11.550   0.000  0.00  0.00           C+0
HETATM   17 Cl   UNK     0      -0.000  10.780   0.000  0.00  0.00          Cl+0
HETATM   18  F   UNK     0      -1.960   5.523   0.000  0.00  0.00           F+0
HETATM   19  F   UNK     0     -10.669  12.320   0.000  0.00  0.00           F+0
HETATM   20  F   UNK     0      -8.566  12.884   0.000  0.00  0.00           F+0
HETATM   21  F   UNK     0     -10.106  10.216   0.000  0.00  0.00           F+0
HETATM   22  N   UNK     0      -4.001   8.470   0.000  0.00  0.00           N+0
HETATM   23  N   UNK     0      -4.001  11.550   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0      -6.668   6.930   0.000  0.00  0.00           N+0
HETATM   25  O   UNK     0      -2.667  10.780   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -4.001  13.090   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -5.335   6.160   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -8.002   6.160   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1   22                                                       
CONECT    3    4    5                                                       
CONECT    4    3   11                                                       
CONECT    5    3   12                                                       
CONECT    6    9   13                                                       
CONECT    7    9   14                                                       
CONECT    8   10   22                                                       
CONECT    9    6    7   16                                                  
CONECT   10    8   11   12                                                  
CONECT   11    4   10   17                                                  
CONECT   12    5   10   18                                                  
CONECT   13    6   15   23                                                  
CONECT   14    7   15   24                                                  
CONECT   15   13   14   22                                                  
CONECT   16    9   19   20   21                                             
CONECT   17   11                                                            
CONECT   18   12                                                            
CONECT   19   16                                                            
CONECT   20   16                                                            
CONECT   21   16                                                            
CONECT   22    2    8   15                                                  
CONECT   23   13   25   26                                                  
CONECT   24   14   27   28                                                  
CONECT   25   23                                                            
CONECT   26   23                                                            
CONECT   27   24                                                            
CONECT   28   24                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   58    0
END

COMPND    HMDB0252338
HETATM    1  C1  UNL     1       0.138   3.683  -0.523  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.064   2.363  -1.238  1.00  0.00           C  
HETATM    3  N1  UNL     1      -0.106   1.221  -0.420  1.00  0.00           N  
HETATM    4  C3  UNL     1      -1.176   0.843   0.447  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.266  -0.054   0.210  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.971  -0.427   1.420  1.00  0.00           C  
HETATM    7  F1  UNL     1      -2.631   0.126   2.589  1.00  0.00           F  
HETATM    8  C6  UNL     1      -4.007  -1.321   1.416  1.00  0.00           C  
HETATM    9  C7  UNL     1      -4.399  -1.898   0.233  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.774  -1.579  -0.923  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.723  -0.654  -0.898  1.00  0.00           C  
HETATM   12 CL1  UNL     1      -2.096  -0.147  -2.445  1.00  0.00          CL  
HETATM   13  C10 UNL     1       1.048   0.330  -0.231  1.00  0.00           C  
HETATM   14  C11 UNL     1       1.489   0.156   1.079  1.00  0.00           C  
HETATM   15  N2  UNL     1       1.150   0.940   2.187  1.00  0.00           N1+
HETATM   16  O1  UNL     1       0.998   2.168   2.108  1.00  0.00           O  
HETATM   17  O2  UNL     1       1.053   0.399   3.438  1.00  0.00           O1-
HETATM   18  C12 UNL     1       2.467  -0.830   1.329  1.00  0.00           C  
HETATM   19  C13 UNL     1       2.979  -1.591   0.351  1.00  0.00           C  
HETATM   20  C14 UNL     1       3.953  -2.666   0.631  1.00  0.00           C  
HETATM   21  F2  UNL     1       3.308  -3.806   1.123  1.00  0.00           F  
HETATM   22  F3  UNL     1       4.790  -2.988  -0.403  1.00  0.00           F  
HETATM   23  F4  UNL     1       4.741  -2.264   1.704  1.00  0.00           F  
HETATM   24  C15 UNL     1       2.545  -1.405  -0.968  1.00  0.00           C  
HETATM   25  C16 UNL     1       1.566  -0.419  -1.230  1.00  0.00           C  
HETATM   26  N3  UNL     1       1.405  -0.205  -2.607  1.00  0.00           N1+
HETATM   27  O3  UNL     1       0.484   0.074  -3.288  1.00  0.00           O  
HETATM   28  O4  UNL     1       2.600  -0.362  -3.391  1.00  0.00           O1-
HETATM   29  H1  UNL     1       1.182   3.725  -0.134  1.00  0.00           H  
HETATM   30  H2  UNL     1      -0.646   3.812   0.225  1.00  0.00           H  
HETATM   31  H3  UNL     1       0.080   4.466  -1.334  1.00  0.00           H  
HETATM   32  H4  UNL     1      -1.054   2.533  -1.808  1.00  0.00           H  
HETATM   33  H5  UNL     1       0.651   2.303  -2.103  1.00  0.00           H  
HETATM   34  H6  UNL     1      -1.773   1.891   0.585  1.00  0.00           H  
HETATM   35  H7  UNL     1      -0.865   0.783   1.528  1.00  0.00           H  
HETATM   36  H8  UNL     1      -4.531  -1.602   2.329  1.00  0.00           H  
HETATM   37  H9  UNL     1      -5.211  -2.622   0.290  1.00  0.00           H  
HETATM   38  H10 UNL     1      -4.040  -2.007  -1.859  1.00  0.00           H  
HETATM   39  H11 UNL     1       2.785  -0.949   2.339  1.00  0.00           H  
HETATM   40  H12 UNL     1       2.923  -2.020  -1.757  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3   32   33
CONECT    3    4   13
CONECT    4    5   34   35
CONECT    5    6    6   11
CONECT    6    7    8
CONECT    8    9    9   36
CONECT    9   10   37
CONECT   10   11   11   38
CONECT   11   12
CONECT   13   14   14   25
CONECT   14   15   18
CONECT   15   16   16   17
CONECT   18   19   19   39
CONECT   19   20   24
CONECT   20   21   22   23
CONECT   24   25   25   40
CONECT   25   26
CONECT   26   27   27   28
END

HMDB0252338
     RDKit          3D
Flumetralin
 40 41  0  0  0  0  0  0  0  0999 V2000
    0.1384    3.6830   -0.5228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0643    2.3627   -1.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1060    1.2208   -0.4202 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1758    0.8427    0.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2663   -0.0543    0.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9714   -0.4268    1.4204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6311    0.1259    2.5887 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0074   -1.3205    1.4164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3989   -1.8979    0.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7742   -1.5791   -0.9233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7231   -0.6537   -0.8984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0961   -0.1471   -2.4452 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0477    0.3303   -0.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4895    0.1559    1.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1496    0.9398    2.1872 N   0  0  0  0  0  4  0  0  0  0  0  0
    0.9975    2.1677    2.1076 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0530    0.3986    3.4378 O   0  0  0  0  0  1  0  0  0  0  0  0
    2.4666   -0.8299    1.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9785   -1.5906    0.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9531   -2.6663    0.6313 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3081   -3.8063    1.1225 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7898   -2.9879   -0.4025 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7413   -2.2635    1.7038 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5449   -1.4051   -0.9681 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5662   -0.4186   -1.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4051   -0.2052   -2.6066 N   0  0  0  0  0  4  0  0  0  0  0  0
    0.4837    0.0740   -3.2881 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5997   -0.3617   -3.3909 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.1817    3.7253   -0.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6463    3.8125    0.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0804    4.4657   -1.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0537    2.5330   -1.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6513    2.3029   -2.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7731    1.8909    0.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8652    0.7834    1.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5312   -1.6018    2.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2112   -2.6224    0.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0396   -2.0071   -1.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7855   -0.9492    2.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9234   -2.0200   -1.7574 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  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
  3 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 14 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 19 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 11  5  1  0
 25 13  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  4 34  1  0
  4 35  1  0
  8 36  1  0
  9 37  1  0
 10 38  1  0
 18 39  1  0
 24 40  1  0
M  CHG  4  15   1  17  -1  26   1  28  -1
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₆H₁₂ClF₄N₃O₄

Average Molecular Weight

421.731

Monoisotopic Molecular Weight

421.045246414

IUPAC Name

N-[(2-chloro-6-fluorophenyl)methyl]-N-ethyl-2,6-dinitro-4-(trifluoromethyl)aniline

Traditional Name

flumetralin

CAS Registry Number

Not Available

SMILES

CCN(CC1=C(Cl)C=CC=C1F)C1=C(C=C(C=C1N(=O)=O)C(F)(F)F)N(=O)=O

InChI Identifier

InChI=1S/C16H12ClF4N3O4/c1-2-22(8-10-11(17)4-3-5-12(10)18)15-13(23(25)26)6-9(16(19,20)21)7-14(15)24(27)28/h3-7H,2,8H2,1H3

InChI Key

PWNAWOCHVWERAR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylbenzamines. These are aromatic compounds consisting of a benzyl group that is N-linked to a benzamine.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylmethylamines

Direct Parent

Phenylbenzamines

Alternative Parents

Substituents

Phenylbenzamine
Dinitroaniline
Trifluoromethylbenzene
Nitrobenzene
Benzylamine
Nitroaromatic compound
Tertiary aliphatic/aromatic amine
Dialkylarylamine
Aniline or substituted anilines
Chlorobenzene
Fluorobenzene
Halobenzene
Aralkylamine
Aryl chloride
Aryl fluoride
Aryl halide
Organic nitro compound
C-nitro compound
Tertiary amine
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organic oxoazanium
Allyl-type 1,3-dipolar organic compound
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Amine
Alkyl halide
Alkyl fluoride
Organic nitrogen compound
Organohalogen compound
Organochloride
Organofluoride
Organonitrogen compound
Organopnictogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

C-nitro compound (CHEBI:82008 )
Pesticides (C18849 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Cellular substructure

Membrane (HMDB: HMDB0252338)

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	5.13	ALOGPS
logP	5.67	ChemAxon
logS	-6.6	ALOGPS
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	94.88 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	95.49 m³·mol⁻¹	ChemAxon
Polarizability	33.82 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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]+	190.003	30932474
DeepCCS	[M-H]-	187.645	30932474
DeepCCS	[M-2H]-	221.314	30932474
DeepCCS	[M+Na]+	196.892	30932474
AllCCS	[M+H]+	184.6	32859911
AllCCS	[M+H-H2O]+	182.0	32859911
AllCCS	[M+NH4]+	187.0	32859911
AllCCS	[M+Na]+	187.7	32859911
AllCCS	[M-H]-	162.3	32859911
AllCCS	[M+Na-2H]-	160.6	32859911
AllCCS	[M+HCOO]-	158.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Flumetralin	CCN(CC1=C(Cl)C=CC=C1F)C1=C(C=C(C=C1N(=O)=O)C(F)(F)F)N(=O)=O	3073.8	Standard polar	33892256
Flumetralin	CCN(CC1=C(Cl)C=CC=C1F)C1=C(C=C(C=C1N(=O)=O)C(F)(F)F)N(=O)=O	2240.0	Standard non polar	33892256
Flumetralin	CCN(CC1=C(Cl)C=CC=C1F)C1=C(C=C(C=C1N(=O)=O)C(F)(F)F)N(=O)=O	2112.9	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 - Flumetralin GC-MS (Non-derivatized) - 70eV, Positive	splash10-002f-9638300000-dcb2418cacbefa9ab384	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Flumetralin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0006-1910000000-9618811927a19b2a876a	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 - Flumetralin 10V, Positive-QTOF	splash10-00di-0000900000-2412afd55c7a1b2a9710	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flumetralin 20V, Positive-QTOF	splash10-0fk9-0001900000-6a07070d497204262a3d	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flumetralin 40V, Positive-QTOF	splash10-0uk9-2302900000-65e55768c9d834fadeb7	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flumetralin 10V, Negative-QTOF	splash10-00di-0000900000-001c713d54b26aebf6af	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flumetralin 20V, Negative-QTOF	splash10-00di-0000900000-05ce92278ed97dc8030f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flumetralin 40V, Negative-QTOF	splash10-01bd-2174900000-a1c4ebd6d63e0961633e	2016-08-03	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

56023

KEGG Compound ID

C18849

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

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1339041

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 Flumetralin (HMDB0252338)

MOL for HMDB0252338 (Flumetralin)

3D MOL for HMDB0252338 (Flumetralin)

3D SDF for HMDB0252338 (Flumetralin)

3D-SDF for HMDB0252338 (Flumetralin)

PDB for HMDB0252338 (Flumetralin)

3D PDB for HMDB0252338 (Flumetralin)

SMILES for HMDB0252338 (Flumetralin)

INCHI for HMDB0252338 (Flumetralin)

Structure for HMDB0252338 (Flumetralin)

3D Structure for HMDB0252338 (Flumetralin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra