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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 12:31:32 UTC

Update Date

2021-09-26 23:07:07 UTC

HMDB ID

HMDB0253710

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Isoxaflutole

Description

Isoxaflutole, also known as balance or exp 31130A, belongs to the class of organic compounds known as aryl-phenylketones. These are aromatic compounds containing a ketone substituted by one aryl group, and a phenyl group. Based on a literature review a significant number of articles have been published on Isoxaflutole. This compound has been identified in human blood as reported by (PMID: 31557052 ). Isoxaflutole is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Isoxaflutole 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

84098
  Mrv0541 09271209182D          

 36 38  0  0  0  0            999 V2000
    5.2708    1.1823    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.4142   -1.7053    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2872   -2.0073    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1122   -0.5783    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8216   -0.3328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8418    1.1823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0958    1.1823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4458    1.1823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2341   -1.0473    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2021    1.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4571    1.8719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.7004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3736    0.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1273   -0.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8418    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0411   -0.8758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5562   -0.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2708    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5562   -0.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9853   -0.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9853   -0.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2708   -1.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2708    2.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6997   -1.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7463    0.8550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9635    1.8008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4392    2.3831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4584    2.1747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2162    1.4293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4212   -1.2181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1133   -1.1360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4282    0.2005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2708   -1.8043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7823    2.0073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2708    2.5188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7593    2.0073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1 18  1  0  0  0  0
  1 23  1  0  0  0  0
  2 24  1  0  0  0  0
  3 24  1  0  0  0  0
  4 24  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  6 15  2  0  0  0  0
  9 16  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 30  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 22  2  0  0  0  0
 19 31  1  0  0  0  0
 20 21  2  0  0  0  0
 20 32  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  1  0  0  0  0
 22 33  1  0  0  0  0
 23 34  1  0  0  0  0
 23 35  1  0  0  0  0
 23 36  1  0  0  0  0
M  END

HMDB0253710
     RDKit          3D
Isoxaflutole
 36 38  0  0  0  0  0  0  0  0999 V2000
   -3.1874    3.1216   -0.6531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5680    2.3451   -0.5849 S   0  0  0  0  0  6  0  0  0  0  0  0
   -0.7966    3.0500    0.4873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9830    2.5724   -1.9665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6586    0.6552   -0.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8182   -0.0686   -0.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8779   -1.4017    0.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0923   -2.2532    0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4471   -2.6686    1.2623 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7058   -3.3678   -0.7754 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0828   -1.6368   -0.7038 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6833   -2.0401    0.4346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4982   -1.3400    0.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4828    0.0128    0.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7888    0.6912    0.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0063    1.5037   -0.8058 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8379    0.4927    1.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8095    0.6768    2.4701 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0586    0.4322    2.8912 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8254    0.1163    1.9097 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1400    0.1352    0.7921 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5275   -0.1437   -0.6068 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8656   -0.6559   -0.9804 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6409   -1.5814   -0.9829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7307    2.9367    0.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7067    2.7681   -1.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9523    4.2175   -0.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7684    0.4069   -0.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6705   -3.0843    0.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4287   -1.8487    0.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9300    0.9519    3.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0880    0.5704   -1.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2927   -0.4329   -1.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6352   -0.8596   -0.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5216   -2.3279   -0.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3138   -1.9452   -1.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
  7 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 14  5  1  0
 21 17  2  0
 24 22  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  6 28  1  0
 12 29  1  0
 13 30  1  0
 18 31  1  0
 22 32  1  0
 23 33  1  0
 23 34  1  0
 24 35  1  0
 24 36  1  0
M  END

84098
  Mrv0541 09271209182D          

 36 38  0  0  0  0            999 V2000
    5.2708    1.1823    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.4142   -1.7053    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2872   -2.0073    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1122   -0.5783    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8216   -0.3328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8418    1.1823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0958    1.1823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4458    1.1823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2341   -1.0473    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2021    1.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4571    1.8719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.7004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3736    0.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1273   -0.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8418    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0411   -0.8758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5562   -0.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2708    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5562   -0.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9853   -0.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9853   -0.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2708   -1.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2708    2.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6997   -1.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7463    0.8550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9635    1.8008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4392    2.3831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4584    2.1747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2162    1.4293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4212   -1.2181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1133   -1.1360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4282    0.2005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2708   -1.8043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7823    2.0073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2708    2.5188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7593    2.0073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1 18  1  0  0  0  0
  1 23  1  0  0  0  0
  2 24  1  0  0  0  0
  3 24  1  0  0  0  0
  4 24  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  6 15  2  0  0  0  0
  9 16  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 30  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 22  2  0  0  0  0
 19 31  1  0  0  0  0
 20 21  2  0  0  0  0
 20 32  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  1  0  0  0  0
 22 33  1  0  0  0  0
 23 34  1  0  0  0  0
 23 35  1  0  0  0  0
 23 36  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253710

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]C1=NOC(=C1C(=O)C1=C(C([H])=C(C([H])=C1[H])C(F)(F)F)S(=O)(=O)C([H])([H])[H])C1([H])C([H])([H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C15H12F3NO4S/c1-24(21,22)12-6-9(15(16,17)18)4-5-10(12)13(20)11-7-19-23-14(11)8-2-3-8/h4-8H,2-3H2,1H3

> <INCHI_KEY>
OYIKARCXOQLFHF-UHFFFAOYSA-N

> <FORMULA>
C15H12F3NO4S

> <MOLECULAR_WEIGHT>
359.32

> <EXACT_MASS>
359.043913182

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
30.31580275256964

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-cyclopropyl-4-[2-methanesulfonyl-4-(trifluoromethyl)benzoyl]-1,2-oxazole

> <ALOGPS_LOGP>
2.75

> <JCHEM_LOGP>
2.1386319186666665

> <ALOGPS_LOGS>
-3.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.596825772874425

> <JCHEM_PKA_STRONGEST_BASIC>
-0.4806632027843395

> <JCHEM_POLAR_SURFACE_AREA>
77.24

> <JCHEM_REFRACTIVITY>
80.39590000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.72e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isoxaflutole

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0253710
     RDKit          3D
Isoxaflutole
 36 38  0  0  0  0  0  0  0  0999 V2000
   -3.1874    3.1216   -0.6531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5680    2.3451   -0.5849 S   0  0  0  0  0  6  0  0  0  0  0  0
   -0.7966    3.0500    0.4873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9830    2.5724   -1.9665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6586    0.6552   -0.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8182   -0.0686   -0.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8779   -1.4017    0.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0923   -2.2532    0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4471   -2.6686    1.2623 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7058   -3.3678   -0.7754 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0828   -1.6368   -0.7038 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6833   -2.0401    0.4346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4982   -1.3400    0.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4828    0.0128    0.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7888    0.6912    0.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0063    1.5037   -0.8058 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8379    0.4927    1.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8095    0.6768    2.4701 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0586    0.4322    2.8912 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8254    0.1163    1.9097 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1400    0.1352    0.7921 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5275   -0.1437   -0.6068 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8656   -0.6559   -0.9804 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6409   -1.5814   -0.9829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7307    2.9367    0.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7067    2.7681   -1.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9523    4.2175   -0.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7684    0.4069   -0.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6705   -3.0843    0.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4287   -1.8487    0.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9300    0.9519    3.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0880    0.5704   -1.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2927   -0.4329   -1.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6352   -0.8596   -0.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5216   -2.3279   -0.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3138   -1.9452   -1.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
  7 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 14  5  1  0
 21 17  2  0
 24 22  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  6 28  1  0
 12 29  1  0
 13 30  1  0
 18 31  1  0
 22 32  1  0
 23 33  1  0
 23 34  1  0
 24 35  1  0
 24 36  1  0
M  END

HEADER    PROTEIN                                 27-SEP-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 84098                                             
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-12         0                                  
HETATM    1  S   UNK     0       9.839   2.207   0.000  0.00  0.00           S+0
HETATM    2  F   UNK     0      13.840  -3.183   0.000  0.00  0.00           F+0
HETATM    3  F   UNK     0      11.736  -3.747   0.000  0.00  0.00           F+0
HETATM    4  F   UNK     0      13.276  -1.080   0.000  0.00  0.00           F+0
HETATM    5  O   UNK     0       3.400  -0.621   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       7.171   2.207   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      11.379   2.207   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       8.299   2.207   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0       4.170  -1.955   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       4.111   2.030   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.587   3.494   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.080   3.174   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.431   0.523   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.838  -0.103   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.171   0.667   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.677  -1.635   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.505  -0.103   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.839   0.667   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.505  -1.643   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.172  -0.103   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.172  -1.643   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.839  -2.413   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.839   3.747   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.506  -2.413   0.000  0.00  0.00           C+0
HETATM   25  H   UNK     0       3.260   1.596   0.000  0.00  0.00           H+0
HETATM   26  H   UNK     0       5.532   3.361   0.000  0.00  0.00           H+0
HETATM   27  H   UNK     0       4.553   4.449   0.000  0.00  0.00           H+0
HETATM   28  H   UNK     0       2.722   4.059   0.000  0.00  0.00           H+0
HETATM   29  H   UNK     0       2.270   2.668   0.000  0.00  0.00           H+0
HETATM   30  H   UNK     0       6.386  -2.274   0.000  0.00  0.00           H+0
HETATM   31  H   UNK     0       7.678  -2.121   0.000  0.00  0.00           H+0
HETATM   32  H   UNK     0      11.999   0.374   0.000  0.00  0.00           H+0
HETATM   33  H   UNK     0       9.839  -3.368   0.000  0.00  0.00           H+0
HETATM   34  H   UNK     0      10.794   3.747   0.000  0.00  0.00           H+0
HETATM   35  H   UNK     0       9.839   4.702   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0       8.884   3.747   0.000  0.00  0.00           H+0
CONECT    1    7    8   18   23                                             
CONECT    2   24                                                            
CONECT    3   24                                                            
CONECT    4   24                                                            
CONECT    5    9   13                                                       
CONECT    6   15                                                            
CONECT    7    1                                                            
CONECT    8    1                                                            
CONECT    9    5   16                                                       
CONECT   10   11   12   13   25                                             
CONECT   11   10   12   26   27                                             
CONECT   12   10   11   28   29                                             
CONECT   13    5   10   14                                                  
CONECT   14   13   15   16                                                  
CONECT   15    6   14   17                                                  
CONECT   16    9   14   30                                                  
CONECT   17   15   18   19                                                  
CONECT   18    1   17   20                                                  
CONECT   19   17   22   31                                                  
CONECT   20   18   21   32                                                  
CONECT   21   20   22   24                                                  
CONECT   22   19   21   33                                                  
CONECT   23    1   34   35   36                                             
CONECT   24    2    3    4   21                                             
CONECT   25   10                                                            
CONECT   26   11                                                            
CONECT   27   11                                                            
CONECT   28   12                                                            
CONECT   29   12                                                            
CONECT   30   16                                                            
CONECT   31   19                                                            
CONECT   32   20                                                            
CONECT   33   22                                                            
CONECT   34   23                                                            
CONECT   35   23                                                            
CONECT   36   23                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   76    0
END

COMPND    HMDB0253710
HETATM    1  C1  UNL     1      -3.187   3.122  -0.653  1.00  0.00           C  
HETATM    2  S1  UNL     1      -1.568   2.345  -0.585  1.00  0.00           S  
HETATM    3  O1  UNL     1      -0.797   3.050   0.487  1.00  0.00           O  
HETATM    4  O2  UNL     1      -0.983   2.572  -1.967  1.00  0.00           O  
HETATM    5  C2  UNL     1      -1.659   0.655  -0.196  1.00  0.00           C  
HETATM    6  C3  UNL     1      -2.818  -0.069  -0.213  1.00  0.00           C  
HETATM    7  C4  UNL     1      -2.878  -1.402   0.091  1.00  0.00           C  
HETATM    8  C5  UNL     1      -4.092  -2.253   0.008  1.00  0.00           C  
HETATM    9  F1  UNL     1      -4.447  -2.669   1.262  1.00  0.00           F  
HETATM   10  F2  UNL     1      -3.706  -3.368  -0.775  1.00  0.00           F  
HETATM   11  F3  UNL     1      -5.083  -1.637  -0.704  1.00  0.00           F  
HETATM   12  C6  UNL     1      -1.683  -2.040   0.435  1.00  0.00           C  
HETATM   13  C7  UNL     1      -0.498  -1.340   0.459  1.00  0.00           C  
HETATM   14  C8  UNL     1      -0.483   0.013   0.144  1.00  0.00           C  
HETATM   15  C9  UNL     1       0.789   0.691   0.125  1.00  0.00           C  
HETATM   16  O3  UNL     1       1.006   1.504  -0.806  1.00  0.00           O  
HETATM   17  C10 UNL     1       1.838   0.493   1.112  1.00  0.00           C  
HETATM   18  C11 UNL     1       1.809   0.677   2.470  1.00  0.00           C  
HETATM   19  N1  UNL     1       3.059   0.432   2.891  1.00  0.00           N  
HETATM   20  O4  UNL     1       3.825   0.116   1.910  1.00  0.00           O  
HETATM   21  C12 UNL     1       3.140   0.135   0.792  1.00  0.00           C  
HETATM   22  C13 UNL     1       3.528  -0.144  -0.607  1.00  0.00           C  
HETATM   23  C14 UNL     1       4.866  -0.656  -0.980  1.00  0.00           C  
HETATM   24  C15 UNL     1       3.641  -1.581  -0.983  1.00  0.00           C  
HETATM   25  H1  UNL     1      -3.731   2.937   0.307  1.00  0.00           H  
HETATM   26  H2  UNL     1      -3.707   2.768  -1.547  1.00  0.00           H  
HETATM   27  H3  UNL     1      -2.952   4.218  -0.746  1.00  0.00           H  
HETATM   28  H4  UNL     1      -3.768   0.407  -0.477  1.00  0.00           H  
HETATM   29  H5  UNL     1      -1.671  -3.084   0.725  1.00  0.00           H  
HETATM   30  H6  UNL     1       0.429  -1.849   0.689  1.00  0.00           H  
HETATM   31  H7  UNL     1       0.930   0.952   3.024  1.00  0.00           H  
HETATM   32  H8  UNL     1       3.088   0.570  -1.360  1.00  0.00           H  
HETATM   33  H9  UNL     1       5.293  -0.433  -1.969  1.00  0.00           H  
HETATM   34  H10 UNL     1       5.635  -0.860  -0.208  1.00  0.00           H  
HETATM   35  H11 UNL     1       3.522  -2.328  -0.179  1.00  0.00           H  
HETATM   36  H12 UNL     1       3.314  -1.945  -1.976  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3    3    4    4
CONECT    2    5
CONECT    5    6    6   14
CONECT    6    7   28
CONECT    7    8   12   12
CONECT    8    9   10   11
CONECT   12   13   29
CONECT   13   14   14   30
CONECT   14   15
CONECT   15   16   16   17
CONECT   17   18   21   21
CONECT   18   19   19   31
CONECT   19   20
CONECT   20   21
CONECT   21   22
CONECT   22   23   24   32
CONECT   23   24   33   34
CONECT   24   35   36
END

HMDB0253710
     RDKit          3D
Isoxaflutole
 36 38  0  0  0  0  0  0  0  0999 V2000
   -3.1874    3.1216   -0.6531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5680    2.3451   -0.5849 S   0  0  0  0  0  6  0  0  0  0  0  0
   -0.7966    3.0500    0.4873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9830    2.5724   -1.9665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6586    0.6552   -0.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8182   -0.0686   -0.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8779   -1.4017    0.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0923   -2.2532    0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4471   -2.6686    1.2623 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7058   -3.3678   -0.7754 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0828   -1.6368   -0.7038 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6833   -2.0401    0.4346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4982   -1.3400    0.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4828    0.0128    0.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7888    0.6912    0.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0063    1.5037   -0.8058 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8379    0.4927    1.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8095    0.6768    2.4701 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0586    0.4322    2.8912 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8254    0.1163    1.9097 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1400    0.1352    0.7921 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5275   -0.1437   -0.6068 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8656   -0.6559   -0.9804 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6409   -1.5814   -0.9829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7307    2.9367    0.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7067    2.7681   -1.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9523    4.2175   -0.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7684    0.4069   -0.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6705   -3.0843    0.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4287   -1.8487    0.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9300    0.9519    3.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0880    0.5704   -1.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2927   -0.4329   -1.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6352   -0.8596   -0.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5216   -2.3279   -0.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3138   -1.9452   -1.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
  7 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 14  5  1  0
 21 17  2  0
 24 22  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  6 28  1  0
 12 29  1  0
 13 30  1  0
 18 31  1  0
 22 32  1  0
 23 33  1  0
 23 34  1  0
 24 35  1  0
 24 36  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(5-Cyclopropyl-1,2-oxazol-4-yl)(alpha,alpha,alpha-trifluoro-2-mesyl-p-tolyl)methanone	ChEBI
(5-Cyclopropyl-4-isoxazolyl)[2-(methylsulfonyl)-4-(trifluoromethyl)phenyl]methanone	ChEBI
(5-Cyclopropylisoxazol-4-yl)(alpha,alpha,alpha-trifluoro-2-mesyl-p-tolyl)methanone	ChEBI
5-Cyclopropyl-1,2-oxazol-4-yl alpha,alpha,alpha-trifluoro-2-mesyl-p-tolyl ketone	ChEBI
5-Cyclopropyl-4-[2-methanesulfonyl-4-(trifluoromethyl)benzoyl]-1,2-oxazole	ChEBI
Balance	ChEBI
EXP 31130a	ChEBI
Merlin	ChEBI
RP 201772	ChEBI
RPA 201772	ChEBI
(5-Cyclopropyl-1,2-oxazol-4-yl)(a,a,a-trifluoro-2-mesyl-p-tolyl)methanone	Generator
(5-Cyclopropyl-1,2-oxazol-4-yl)(α,α,α-trifluoro-2-mesyl-p-tolyl)methanone	Generator
(5-Cyclopropyl-4-isoxazolyl)[2-(methylsulphonyl)-4-(trifluoromethyl)phenyl]methanone	Generator
(5-Cyclopropylisoxazol-4-yl)(a,a,a-trifluoro-2-mesyl-p-tolyl)methanone	Generator
(5-Cyclopropylisoxazol-4-yl)(α,α,α-trifluoro-2-mesyl-p-tolyl)methanone	Generator
5-Cyclopropyl-1,2-oxazol-4-yl a,a,a-trifluoro-2-mesyl-p-tolyl ketone	Generator
5-Cyclopropyl-1,2-oxazol-4-yl α,α,α-trifluoro-2-mesyl-p-tolyl ketone	Generator
5-Cyclopropyl-4-[2-methanesulphonyl-4-(trifluoromethyl)benzoyl]-1,2-oxazole	Generator
IFT CPD	MeSH

Chemical Formula

C₁₅H₁₂F₃NO₄S

Average Molecular Weight

359.32

Monoisotopic Molecular Weight

359.043913182

IUPAC Name

5-cyclopropyl-4-[2-methanesulfonyl-4-(trifluoromethyl)benzoyl]-1,2-oxazole

Traditional Name

isoxaflutole

CAS Registry Number

Not Available

SMILES

[H]C1=NOC(=C1C(=O)C1=C(C([H])=C(C([H])=C1[H])C(F)(F)F)S(=O)(=O)C([H])([H])[H])C1([H])C([H])([H])C1([H])[H]

InChI Identifier

InChI=1S/C15H12F3NO4S/c1-24(21,22)12-6-9(15(16,17)18)4-5-10(12)13(20)11-7-19-23-14(11)8-2-3-8/h4-8H,2-3H2,1H3

InChI Key

OYIKARCXOQLFHF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aryl-phenylketones. These are aromatic compounds containing a ketone substituted by one aryl group, and a phenyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Aryl-phenylketones

Alternative Parents

Substituents

Aryl-phenylketone
Trifluoromethylbenzene
Benzenesulfonyl group
Benzoyl
5-cyclopropylisoxazole
Cyclopropylisoxazole
Monocyclic benzene moiety
Benzenoid
Azole
Heteroaromatic compound
Isoxazole
Sulfonyl
Sulfone
Oxacycle
Azacycle
Organoheterocyclic compound
Organic oxide
Organosulfur compound
Organonitrogen compound
Organofluoride
Organohalogen compound
Alkyl halide
Organic nitrogen compound
Alkyl fluoride
Hydrocarbon derivative
Organopnictogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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: HMDB0253710)

Source

Exogenous

Exogenous (HMDB: HMDB0253710)

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	2.75	ALOGPS
logP	2.14	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	19.6	ChemAxon
pKa (Strongest Basic)	-0.48	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	77.24 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	80.4 m³·mol⁻¹	ChemAxon
Polarizability	30.32 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	181.072	30932474
DeepCCS	[M-H]-	179.248	30932474
DeepCCS	[M-2H]-	212.89	30932474
DeepCCS	[M+Na]+	186.678	30932474
AllCCS	[M+H]+	177.4	32859911
AllCCS	[M+H-H2O]+	174.4	32859911
AllCCS	[M+NH4]+	180.2	32859911
AllCCS	[M+Na]+	180.9	32859911
AllCCS	[M-H]-	174.8	32859911
AllCCS	[M+Na-2H]-	174.2	32859911
AllCCS	[M+HCOO]-	173.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Isoxaflutole	[H]C1=NOC(=C1C(=O)C1=C(C([H])=C(C([H])=C1[H])C(F)(F)F)S(=O)(=O)C([H])([H])[H])C1([H])C([H])([H])C1([H])[H]	3820.0	Standard polar	33892256
Isoxaflutole	[H]C1=NOC(=C1C(=O)C1=C(C([H])=C(C([H])=C1[H])C(F)(F)F)S(=O)(=O)C([H])([H])[H])C1([H])C([H])([H])C1([H])[H]	2090.9	Standard non polar	33892256
Isoxaflutole	[H]C1=NOC(=C1C(=O)C1=C(C([H])=C(C([H])=C1[H])C(F)(F)F)S(=O)(=O)C([H])([H])[H])C1([H])C([H])([H])C1([H])[H]	1989.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Isoxaflutole GC-EI-Q (Non-derivatized)	splash10-0h00-4890000000-16de1b16d662eeb3671d	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoxaflutole GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fyo-9488000000-887fd01cfd26aca275c1	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoxaflutole GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Isoxaflutole LC-ESI-QFT , negative-QTOF	splash10-056r-9006000000-3160f253be09f3b06015	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Isoxaflutole LC-ESI-QFT , negative-QTOF	splash10-004i-9000000000-77f6b9470673a62f9b03	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Isoxaflutole LC-ESI-QFT , negative-QTOF	splash10-004i-9000000000-b0b350c966384dd253ad	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Isoxaflutole LC-ESI-QFT , negative-QTOF	splash10-01t9-9000000000-838bde6d65ef6fda1c34	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Isoxaflutole LC-ESI-QFT , negative-QTOF	splash10-03di-9000000000-085d5f6b7b66d4f7baa8	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Isoxaflutole LC-ESI-QFT , negative-QTOF	splash10-03di-9000000000-b652074dbf5786951aa4	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Isoxaflutole LC-ESI-QFT , negative-QTOF	splash10-03di-9000000000-48756ff8f6599474e2af	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Isoxaflutole LC-ESI-QFT , negative-QTOF	splash10-03di-9000000000-239fd89f2b17e9b96259	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Isoxaflutole LC-ESI-QFT , negative-QTOF	splash10-03di-9000000000-6cf7fa6c8add9de48dbc	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Isoxaflutole LC-ESI-QFT , positive-QTOF	splash10-0udi-0091000000-2b4eb379d0ae70ec0514	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Isoxaflutole LC-ESI-QFT , positive-QTOF	splash10-0udi-0090000000-512447190c1396368865	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Isoxaflutole LC-ESI-QFT , positive-QTOF	splash10-0udi-0090000000-5ea6d1d4d0f82315c191	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Isoxaflutole LC-ESI-QFT , positive-QTOF	splash10-0udi-0790000000-79103ab1eea6c3f63cd2	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Isoxaflutole LC-ESI-QFT , positive-QTOF	splash10-03xr-0920000000-5c10e46549621e7ebdd4	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Isoxaflutole LC-ESI-QFT , positive-QTOF	splash10-03di-1900000000-d3367387df56d90d6f4f	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Isoxaflutole LC-ESI-QFT , positive-QTOF	splash10-0fc3-4900000000-9ea0aba2553e5854c385	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Isoxaflutole LC-ESI-QFT , positive-QTOF	splash10-004l-9500000000-267509275d294e394380	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Isoxaflutole LC-ESI-QFT , positive-QTOF	splash10-004i-9200000000-18a96a885de7ef83345a	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Isoxaflutole 75V, Positive-QTOF	splash10-03xr-0920000000-4f70e22631322546a172	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoxaflutole 10V, Positive-QTOF	splash10-03di-0009000000-1ba5dcc6f3d9e6c618eb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoxaflutole 20V, Positive-QTOF	splash10-03el-2469000000-188fb4c8ba3cb91bcf05	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoxaflutole 40V, Positive-QTOF	splash10-00kr-8391000000-38889804386798b2f10e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoxaflutole 10V, Negative-QTOF	splash10-0a4i-1009000000-3212fd9941fee4e06cb1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoxaflutole 20V, Negative-QTOF	splash10-0a6r-5049000000-e8427dd8abd5c22b30e5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoxaflutole 40V, Negative-QTOF	splash10-004i-9110000000-374a8687c2038b666dd3	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

DB12938

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

75869

KEGG Compound ID

Not Available

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

141213

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1379391

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 Isoxaflutole (HMDB0253710)

MOL for HMDB0253710 (Isoxaflutole)

3D MOL for HMDB0253710 (Isoxaflutole)

3D SDF for HMDB0253710 (Isoxaflutole)

3D-SDF for HMDB0253710 (Isoxaflutole)

PDB for HMDB0253710 (Isoxaflutole)

3D PDB for HMDB0253710 (Isoxaflutole)

SMILES for HMDB0253710 (Isoxaflutole)

INCHI for HMDB0253710 (Isoxaflutole)

Structure for HMDB0253710 (Isoxaflutole)

3D Structure for HMDB0253710 (Isoxaflutole)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra