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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 03:24:56 UTC

Update Date

2022-11-23 21:48:33 UTC

HMDB ID

HMDB0248950

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Benfluralin

Description

Benfluralin, also known as benefin or bethrodine, belongs to the class of organic compounds known as dinitroanilines. These are organic compounds containing an aniline moiety, which is substituted at 2 positions by a nitro group. Based on a literature review very few articles have been published on Benfluralin. This compound has been identified in human blood as reported by (PMID: 31557052 ). Benfluralin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Benfluralin 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

2319
  Mrv0541 09261217412D          

 39 39  0  0  1  0            999 V2000
    3.7934   -3.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -2.4750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -2.4750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.4125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.9369   -0.4125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.3644    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.2223    0.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.5079    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6829    0.7569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0116    1.3264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3329    2.5431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0041    1.9736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5752    1.3264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9040    0.7569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3973    1.9944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7261    2.5639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5904    2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    2.5740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5674    2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6360   -1.4933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508   -1.4933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7338    3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    3.8115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7108    3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 23  1  0  0  0  0
  3 23  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 15  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 22  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 23  1  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
M  CHG  4   4  -1   5  -1   9   1  10   1
M  END

HMDB0248950
     RDKit          3D
benfluralin
 39 39  0  0  0  0  0  0  0  0999 V2000
   -4.4347    1.0929    0.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2957    0.0122    0.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3330    0.4502   -0.8096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2061   -0.4326   -1.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2380   -0.8212   -0.0931 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5388   -1.7714    0.9353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8123   -3.1763    0.3669 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0257   -0.1389   -0.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1160    0.9950    0.6605 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1431    1.5033    1.5639 N   0  0  0  0  0  4  0  0  0  0  0  0
   -0.5397    0.7658    2.2209 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0241    2.8821    1.6804 O   0  0  0  0  0  1  0  0  0  0  0  0
    2.3057    1.7441    0.5248 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3193    1.3759   -0.3244 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5330    2.2212   -0.4801 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3987    2.9885   -1.6418 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6968    1.5133   -0.5366 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6563    3.0804    0.5928 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1619    0.2357   -1.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9912   -0.5651   -0.9754 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0045   -1.7131   -1.7853 N   0  0  0  0  0  4  0  0  0  0  0  0
    3.1695   -2.2320   -2.0134 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9753   -2.3465   -2.3665 O   0  0  0  0  0  1  0  0  0  0  0  0
   -3.9541    2.0153   -0.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7685    1.1808    1.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1781    0.6738   -0.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8729    0.0597    1.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7420   -0.9751    0.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8755    0.7637   -1.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9083    1.4664   -0.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6778   -1.4346   -1.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6673   -0.0939   -2.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4470   -1.4813    1.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2946   -1.8770    1.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8432   -3.5137    0.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7579   -3.1223   -0.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1002   -3.9089    0.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4194    2.6538    1.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9560   -0.0701   -1.7446 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  1  0
  6  7  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  9 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
 14 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 20  8  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  7 37  1  0
 13 38  1  0
 19 39  1  0
M  CHG  4  10   1  12  -1  21   1  23  -1
M  END

2319
  Mrv0541 09261217412D          

 39 39  0  0  1  0            999 V2000
    3.7934   -3.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -2.4750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -2.4750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.4125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.9369   -0.4125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.3644    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.2223    0.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.5079    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6829    0.7569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0116    1.3264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3329    2.5431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0041    1.9736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5752    1.3264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9040    0.7569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3973    1.9944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7261    2.5639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5904    2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    2.5740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5674    2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6360   -1.4933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508   -1.4933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7338    3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    3.8115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7108    3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 23  1  0  0  0  0
  3 23  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 15  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 22  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 23  1  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
M  CHG  4   4  -1   5  -1   9   1  10   1
M  END
> <DATABASE_ID>
HMDB0248950

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]C1=C(C(N(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(C([H])=C1C(F)(F)F)[N+]([O-])=O)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H16F3N3O4/c1-3-5-6-17(4-2)12-10(18(20)21)7-9(13(14,15)16)8-11(12)19(22)23/h7-8H,3-6H2,1-2H3

> <INCHI_KEY>
SMDHCQAYESWHAE-UHFFFAOYSA-N

> <FORMULA>
C13H16F3N3O4

> <MOLECULAR_WEIGHT>
335.279

> <EXACT_MASS>
335.10929063

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
28.77352413418696

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-butyl-N-ethyl-2,6-dinitro-4-(trifluoromethyl)aniline

> <ALOGPS_LOGP>
5.18

> <JCHEM_LOGP>
4.519813504333333

> <ALOGPS_LOGS>
-6.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1401684761197712

> <JCHEM_POLAR_SURFACE_AREA>
94.88

> <JCHEM_REFRACTIVITY>
79.73190000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.37e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benefin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248950
     RDKit          3D
benfluralin
 39 39  0  0  0  0  0  0  0  0999 V2000
   -4.4347    1.0929    0.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2957    0.0122    0.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3330    0.4502   -0.8096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2061   -0.4326   -1.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2380   -0.8212   -0.0931 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5388   -1.7714    0.9353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8123   -3.1763    0.3669 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0257   -0.1389   -0.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1160    0.9950    0.6605 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1431    1.5033    1.5639 N   0  0  0  0  0  4  0  0  0  0  0  0
   -0.5397    0.7658    2.2209 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0241    2.8821    1.6804 O   0  0  0  0  0  1  0  0  0  0  0  0
    2.3057    1.7441    0.5248 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3193    1.3759   -0.3244 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5330    2.2212   -0.4801 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3987    2.9885   -1.6418 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6968    1.5133   -0.5366 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6563    3.0804    0.5928 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1619    0.2357   -1.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9912   -0.5651   -0.9754 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0045   -1.7131   -1.7853 N   0  0  0  0  0  4  0  0  0  0  0  0
    3.1695   -2.2320   -2.0134 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9753   -2.3465   -2.3665 O   0  0  0  0  0  1  0  0  0  0  0  0
   -3.9541    2.0153   -0.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7685    1.1808    1.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1781    0.6738   -0.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8729    0.0597    1.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7420   -0.9751    0.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8755    0.7637   -1.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9083    1.4664   -0.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6778   -1.4346   -1.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6673   -0.0939   -2.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4470   -1.4813    1.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2946   -1.8770    1.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8432   -3.5137    0.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7579   -3.1223   -0.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1002   -3.9089    0.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4194    2.6538    1.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9560   -0.0701   -1.7446 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  1  0
  6  7  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  9 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
 14 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 20  8  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  7 37  1  0
 13 38  1  0
 19 39  1  0
M  CHG  4  10   1  12  -1  21   1  23  -1
M  END

HEADER    PROTEIN                                 26-SEP-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 2319                                              
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-SEP-12         0                                  
HETATM    1  F   UNK     0       7.081  -6.160   0.000  0.00  0.00           F+0
HETATM    2  F   UNK     0       5.541  -4.620   0.000  0.00  0.00           F+0
HETATM    3  F   UNK     0       8.621  -4.620   0.000  0.00  0.00           F+0
HETATM    4  O   UNK     0       3.080  -0.770   0.000  0.00  0.00           O-1
HETATM    5  O   UNK     0      11.082  -0.770   0.000  0.00  0.00           O-1
HETATM    6  O   UNK     0       4.414   1.540   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       9.748   1.540   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0       7.081   1.540   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0       4.414   0.000   0.000  0.00  0.00           N+1
HETATM   10  N   UNK     0       9.748   0.000   0.000  0.00  0.00           N+1
HETATM   11  C   UNK     0       8.415   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.415   3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.081   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.747   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.748   4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.747  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.415  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.747   3.850   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.081  -3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.747  -2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.415  -2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.748   6.160   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.081  -4.620   0.000  0.00  0.00           C+0
HETATM   24  H   UNK     0       8.741   1.413   0.000  0.00  0.00           H+0
HETATM   25  H   UNK     0       9.355   2.476   0.000  0.00  0.00           H+0
HETATM   26  H   UNK     0       8.088   4.747   0.000  0.00  0.00           H+0
HETATM   27  H   UNK     0       7.474   3.684   0.000  0.00  0.00           H+0
HETATM   28  H   UNK     0       4.807   2.476   0.000  0.00  0.00           H+0
HETATM   29  H   UNK     0       5.421   1.413   0.000  0.00  0.00           H+0
HETATM   30  H   UNK     0      10.075   3.723   0.000  0.00  0.00           H+0
HETATM   31  H   UNK     0      10.689   4.786   0.000  0.00  0.00           H+0
HETATM   32  H   UNK     0       6.702   3.850   0.000  0.00  0.00           H+0
HETATM   33  H   UNK     0       5.747   4.805   0.000  0.00  0.00           H+0
HETATM   34  H   UNK     0       4.792   3.850   0.000  0.00  0.00           H+0
HETATM   35  H   UNK     0       4.920  -2.787   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0       9.242  -2.787   0.000  0.00  0.00           H+0
HETATM   37  H   UNK     0      10.703   6.160   0.000  0.00  0.00           H+0
HETATM   38  H   UNK     0       9.748   7.115   0.000  0.00  0.00           H+0
HETATM   39  H   UNK     0       8.794   6.160   0.000  0.00  0.00           H+0
CONECT    1   23                                                            
CONECT    2   23                                                            
CONECT    3   23                                                            
CONECT    4    9                                                            
CONECT    5   10                                                            
CONECT    6    9                                                            
CONECT    7   10                                                            
CONECT    8   11   13   14                                                  
CONECT    9    4    6   16                                                  
CONECT   10    5    7   17                                                  
CONECT   11    8   12   24   25                                             
CONECT   12   11   15   26   27                                             
CONECT   13    8   16   17                                                  
CONECT   14    8   18   28   29                                             
CONECT   15   12   22   30   31                                             
CONECT   16    9   13   20                                                  
CONECT   17   10   13   21                                                  
CONECT   18   14   32   33   34                                             
CONECT   19   20   21   23                                                  
CONECT   20   16   19   35                                                  
CONECT   21   17   19   36                                                  
CONECT   22   15   37   38   39                                             
CONECT   23    1    2    3   19                                             
CONECT   24   11                                                            
CONECT   25   11                                                            
CONECT   26   12                                                            
CONECT   27   12                                                            
CONECT   28   14                                                            
CONECT   29   14                                                            
CONECT   30   15                                                            
CONECT   31   15                                                            
CONECT   32   18                                                            
CONECT   33   18                                                            
CONECT   34   18                                                            
CONECT   35   20                                                            
CONECT   36   21                                                            
CONECT   37   22                                                            
CONECT   38   22                                                            
CONECT   39   22                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   78    0
END

COMPND    HMDB0248950
HETATM    1  C1  UNL     1      -4.435   1.093   0.247  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.296   0.012   0.221  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.333   0.450  -0.810  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.206  -0.433  -1.098  1.00  0.00           C  
HETATM    5  N1  UNL     1      -0.238  -0.821  -0.093  1.00  0.00           N  
HETATM    6  C5  UNL     1      -0.539  -1.771   0.935  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.812  -3.176   0.367  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.026  -0.139  -0.119  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.116   0.995   0.661  1.00  0.00           C  
HETATM   10  N2  UNL     1       0.143   1.503   1.564  1.00  0.00           N1+
HETATM   11  O1  UNL     1      -0.540   0.766   2.221  1.00  0.00           O  
HETATM   12  O2  UNL     1       0.024   2.882   1.680  1.00  0.00           O1-
HETATM   13  C9  UNL     1       2.306   1.744   0.525  1.00  0.00           C  
HETATM   14  C10 UNL     1       3.319   1.376  -0.324  1.00  0.00           C  
HETATM   15  C11 UNL     1       4.533   2.221  -0.480  1.00  0.00           C  
HETATM   16  F1  UNL     1       4.399   2.989  -1.642  1.00  0.00           F  
HETATM   17  F2  UNL     1       5.697   1.513  -0.537  1.00  0.00           F  
HETATM   18  F3  UNL     1       4.656   3.080   0.593  1.00  0.00           F  
HETATM   19  C12 UNL     1       3.162   0.236  -1.057  1.00  0.00           C  
HETATM   20  C13 UNL     1       1.991  -0.565  -0.975  1.00  0.00           C  
HETATM   21  N3  UNL     1       2.005  -1.713  -1.785  1.00  0.00           N1+
HETATM   22  O3  UNL     1       3.170  -2.232  -2.013  1.00  0.00           O  
HETATM   23  O4  UNL     1       0.975  -2.347  -2.366  1.00  0.00           O1-
HETATM   24  H1  UNL     1      -3.954   2.015  -0.086  1.00  0.00           H  
HETATM   25  H2  UNL     1      -4.768   1.181   1.306  1.00  0.00           H  
HETATM   26  H3  UNL     1      -5.178   0.674  -0.447  1.00  0.00           H  
HETATM   27  H4  UNL     1      -2.873   0.060   1.269  1.00  0.00           H  
HETATM   28  H5  UNL     1      -3.742  -0.975   0.107  1.00  0.00           H  
HETATM   29  H6  UNL     1      -2.876   0.764  -1.774  1.00  0.00           H  
HETATM   30  H7  UNL     1      -1.908   1.466  -0.483  1.00  0.00           H  
HETATM   31  H8  UNL     1      -1.678  -1.435  -1.420  1.00  0.00           H  
HETATM   32  H9  UNL     1      -0.667  -0.094  -2.029  1.00  0.00           H  
HETATM   33  H10 UNL     1      -1.447  -1.481   1.540  1.00  0.00           H  
HETATM   34  H11 UNL     1       0.295  -1.877   1.648  1.00  0.00           H  
HETATM   35  H12 UNL     1      -1.843  -3.514   0.676  1.00  0.00           H  
HETATM   36  H13 UNL     1      -0.758  -3.122  -0.719  1.00  0.00           H  
HETATM   37  H14 UNL     1      -0.100  -3.909   0.787  1.00  0.00           H  
HETATM   38  H15 UNL     1       2.419   2.654   1.103  1.00  0.00           H  
HETATM   39  H16 UNL     1       3.956  -0.070  -1.745  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3   27   28
CONECT    3    4   29   30
CONECT    4    5   31   32
CONECT    5    6    8
CONECT    6    7   33   34
CONECT    7   35   36   37
CONECT    8    9    9   20
CONECT    9   10   13
CONECT   10   11   11   12
CONECT   13   14   14   38
CONECT   14   15   19
CONECT   15   16   17   18
CONECT   19   20   20   39
CONECT   20   21
CONECT   21   22   22   23
END

HMDB0248950
     RDKit          3D
benfluralin
 39 39  0  0  0  0  0  0  0  0999 V2000
   -4.4347    1.0929    0.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2957    0.0122    0.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3330    0.4502   -0.8096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2061   -0.4326   -1.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2380   -0.8212   -0.0931 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5388   -1.7714    0.9353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8123   -3.1763    0.3669 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0257   -0.1389   -0.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1160    0.9950    0.6605 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1431    1.5033    1.5639 N   0  0  0  0  0  4  0  0  0  0  0  0
   -0.5397    0.7658    2.2209 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0241    2.8821    1.6804 O   0  0  0  0  0  1  0  0  0  0  0  0
    2.3057    1.7441    0.5248 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3193    1.3759   -0.3244 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5330    2.2212   -0.4801 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3987    2.9885   -1.6418 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6968    1.5133   -0.5366 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6563    3.0804    0.5928 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1619    0.2357   -1.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9912   -0.5651   -0.9754 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0045   -1.7131   -1.7853 N   0  0  0  0  0  4  0  0  0  0  0  0
    3.1695   -2.2320   -2.0134 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9753   -2.3465   -2.3665 O   0  0  0  0  0  1  0  0  0  0  0  0
   -3.9541    2.0153   -0.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7685    1.1808    1.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1781    0.6738   -0.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8729    0.0597    1.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7420   -0.9751    0.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8755    0.7637   -1.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9083    1.4664   -0.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6778   -1.4346   -1.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6673   -0.0939   -2.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4470   -1.4813    1.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2946   -1.8770    1.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8432   -3.5137    0.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7579   -3.1223   -0.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1002   -3.9089    0.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4194    2.6538    1.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9560   -0.0701   -1.7446 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  1  0
  6  7  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  9 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
 14 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 20  8  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  7 37  1  0
 13 38  1  0
 19 39  1  0
M  CHG  4  10   1  12  -1  21   1  23  -1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
alpha,alpha,alpha-Trifluoro-2,6-dinitro-N,N-ethylbutyl-p-toluidine	ChEBI
Benefin	ChEBI
Benfluraline	ChEBI
Bethrodine	ChEBI
EL-110	ChEBI
N-Butyl-N-ethyl-2,6-dinitro-4-(trifluoromethyl)benzenamine	ChEBI
N-Butyl-N-ethyl-alpha,alpha,alpha-trifluoro-2,6-dinitro-p-toluidine	ChEBI
a,a,a-Trifluoro-2,6-dinitro-N,N-ethylbutyl-p-toluidine	Generator
Α,α,α-trifluoro-2,6-dinitro-N,N-ethylbutyl-p-toluidine	Generator
N-Butyl-N-ethyl-a,a,a-trifluoro-2,6-dinitro-p-toluidine	Generator
N-Butyl-N-ethyl-α,α,α-trifluoro-2,6-dinitro-p-toluidine	Generator
Balan	MeSH

Chemical Formula

C₁₃H₁₆F₃N₃O₄

Average Molecular Weight

335.279

Monoisotopic Molecular Weight

335.10929063

IUPAC Name

N-butyl-N-ethyl-2,6-dinitro-4-(trifluoromethyl)aniline

Traditional Name

benefin

CAS Registry Number

Not Available

SMILES

[H]C1=C(C(N(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(C([H])=C1C(F)(F)F)[N+]([O-])=O)[N+]([O-])=O

InChI Identifier

InChI=1S/C13H16F3N3O4/c1-3-5-6-17(4-2)12-10(18(20)21)7-9(13(14,15)16)8-11(12)19(22)23/h7-8H,3-6H2,1-2H3

InChI Key

SMDHCQAYESWHAE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dinitroanilines. These are organic compounds containing an aniline moiety, which is substituted at 2 positions by a nitro group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Aniline and substituted anilines

Direct Parent

Dinitroanilines

Alternative Parents

Substituents

Dinitroaniline
Trifluoromethylbenzene
Nitrobenzene
Nitroaromatic compound
Tertiary aliphatic/aromatic amine
Dialkylarylamine
C-nitro compound
Tertiary amine
Organic nitro compound
Organic oxoazanium
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Allyl-type 1,3-dipolar organic compound
Alkyl fluoride
Organic zwitterion
Hydrocarbon derivative
Organic oxide
Organonitrogen compound
Organofluoride
Organopnictogen compound
Organohalogen compound
Organic oxygen compound
Organic nitrogen compound
Amine
Alkyl halide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Cellular substructure

Membrane (HMDB: HMDB0248950)

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	5.18	ALOGPS
logP	4.52	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Basic)	-1.1	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	8	ChemAxon
Refractivity	79.73 m³·mol⁻¹	ChemAxon
Polarizability	28.77 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	184.247	30932474
DeepCCS	[M-H]-	182.524	30932474
DeepCCS	[M-2H]-	216.561	30932474
DeepCCS	[M+Na]+	190.576	30932474
AllCCS	[M+H]+	172.9	32859911
AllCCS	[M+H-H2O]+	169.9	32859911
AllCCS	[M+NH4]+	175.7	32859911
AllCCS	[M+Na]+	176.4	32859911
AllCCS	[M-H]-	170.5	32859911
AllCCS	[M+Na-2H]-	170.1	32859911
AllCCS	[M+HCOO]-	169.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
benfluralin	[H]C1=C(C(N(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(C([H])=C1C(F)(F)F)[N+]([O-])=O)[N+]([O-])=O	2237.5	Standard polar	33892256
benfluralin	[H]C1=C(C(N(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(C([H])=C1C(F)(F)F)[N+]([O-])=O)[N+]([O-])=O	1787.5	Standard non polar	33892256
benfluralin	[H]C1=C(C(N(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(C([H])=C1C(F)(F)F)[N+]([O-])=O)[N+]([O-])=O	1555.5	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 - Benfluralin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0adi-4189000000-455a47c7acbdb603b982	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benfluralin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benfluralin 10V, Positive-QTOF	splash10-000i-1009000000-059ed03818ef425cb302	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benfluralin 20V, Positive-QTOF	splash10-06vi-3019000000-2d0b0fea633d7772646a	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benfluralin 40V, Positive-QTOF	splash10-0a4l-9000000000-3ff165b76f5154399619	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benfluralin 10V, Negative-QTOF	splash10-001i-0009000000-e9e44e7c0e33354b601d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benfluralin 20V, Negative-QTOF	splash10-001i-1009000000-571f5778b80506bfeec9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benfluralin 40V, Negative-QTOF	splash10-052f-9043000000-023c514bbf6ee9857aab	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

2229

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Benfluralin

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

132878

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1333881

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 Benfluralin (HMDB0248950)

MOL for HMDB0248950 (Benfluralin)

3D MOL for HMDB0248950 (Benfluralin)

3D SDF for HMDB0248950 (Benfluralin)

3D-SDF for HMDB0248950 (Benfluralin)

PDB for HMDB0248950 (Benfluralin)

3D PDB for HMDB0248950 (Benfluralin)

SMILES for HMDB0248950 (Benfluralin)

INCHI for HMDB0248950 (Benfluralin)

Structure for HMDB0248950 (Benfluralin)

3D Structure for HMDB0248950 (Benfluralin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra