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Showing metabocard for Sulfoxaflor (HMDB0258606)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 20:15:30 UTC
Update Date2021-09-26 23:15:37 UTC
HMDB IDHMDB0258606
Secondary Accession NumbersNone
Metabolite Identification
Common NameSulfoxaflor
DescriptionSulfoxaflor belongs to the class of organic compounds known as pyridines and derivatives. Pyridines and derivatives are compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms. Based on a literature review a significant number of articles have been published on Sulfoxaflor. This compound has been identified in human blood as reported by (PMID: 31557052 ). Sulfoxaflor is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Sulfoxaflor 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0258606 (Sulfoxaflor)

  Mrv1652309112122152D          

 18 18  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.2375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.2375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 N   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
    2.1434    4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  3  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
M  END
Download

3D MOL for HMDB0258606 (Sulfoxaflor)

HMDB0258606
     RDKit          3D
Sulfoxaflor
 28 28  0  0  0  0  0  0  0  0999 V2000
   -1.4259    1.9876    0.5968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1272    0.5021    0.8742 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3042    0.2133    0.6661 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9009    0.4032   -0.5890 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2356    0.1353   -0.7794 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0492   -0.3277    0.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4996   -0.6228   -0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6287   -1.6202   -0.9565 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1244   -0.9778    1.1555 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1738    0.4793   -0.5223 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4655   -0.5074    1.4351 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1594   -0.2501    1.6401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1828   -0.4704   -0.1825 S   0  0  0  0  0  6  0  0  0  0  0  0
   -2.1381   -2.1868    0.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8603   -0.2522   -1.6393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6570    0.0402    0.0342 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1108    1.1557   -0.7212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4608    2.0577   -1.3428 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6991    2.5335    1.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1661    2.1894   -0.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4724    2.1443    0.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4603    0.3402    1.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2559    0.7644   -1.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6987    0.2834   -1.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6998   -0.4042    2.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3021   -2.7162   -0.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0105   -2.2506    1.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1220   -2.6430    0.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
  6 11  1  0
 11 12  2  0
  2 13  1  0
 13 14  1  0
 13 15  2  0
 13 16  2  0
 16 17  1  0
 17 18  3  0
 12  3  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  4 23  1  0
  5 24  1  0
 12 25  1  0
 14 26  1  0
 14 27  1  0
 14 28  1  0
M  END
Download

3D SDF for HMDB0258606 (Sulfoxaflor)

  Mrv1652309112122152D          

 18 18  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.2375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.2375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 N   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
    2.1434    4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  3  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258606

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C1=CN=C(C=C1)C(F)(F)F)S(C)(=O)=NC#N

> <INCHI_IDENTIFIER>
InChI=1S/C10H10F3N3OS/c1-7(18(2,17)16-6-14)8-3-4-9(15-5-8)10(11,12)13/h3-5,7H,1-2H3

> <INCHI_KEY>
ZVQOOHYFBIDMTQ-UHFFFAOYSA-N

> <FORMULA>
C10H10F3N3OS

> <MOLECULAR_WEIGHT>
277.27

> <EXACT_MASS>
277.049667617

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
23.10674787344151

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(cyanoimino)(methyl){1-[6-(trifluoromethyl)pyridin-3-yl]ethyl}-lambda6-sulfanone

> <ALOGPS_LOGP>
2.65

> <JCHEM_LOGP>
1.4073352893333333

> <ALOGPS_LOGS>
-3.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.980557882711416

> <JCHEM_PKA_STRONGEST_BASIC>
1.11204221628164

> <JCHEM_POLAR_SURFACE_AREA>
66.11

> <JCHEM_REFRACTIVITY>
60.755900000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.29e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(cyanoimino)(methyl){1-[6-(trifluoromethyl)pyridin-3-yl]ethyl}-lambda6-sulfanone

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0258606 (Sulfoxaflor)

HMDB0258606
     RDKit          3D
Sulfoxaflor
 28 28  0  0  0  0  0  0  0  0999 V2000
   -1.4259    1.9876    0.5968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1272    0.5021    0.8742 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3042    0.2133    0.6661 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9009    0.4032   -0.5890 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2356    0.1353   -0.7794 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0492   -0.3277    0.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4996   -0.6228   -0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6287   -1.6202   -0.9565 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1244   -0.9778    1.1555 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1738    0.4793   -0.5223 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4655   -0.5074    1.4351 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1594   -0.2501    1.6401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1828   -0.4704   -0.1825 S   0  0  0  0  0  6  0  0  0  0  0  0
   -2.1381   -2.1868    0.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8603   -0.2522   -1.6393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6570    0.0402    0.0342 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1108    1.1557   -0.7212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4608    2.0577   -1.3428 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6991    2.5335    1.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1661    2.1894   -0.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4724    2.1443    0.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4603    0.3402    1.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2559    0.7644   -1.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6987    0.2834   -1.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6998   -0.4042    2.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3021   -2.7162   -0.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0105   -2.2506    1.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1220   -2.6430    0.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
  6 11  1  0
 11 12  2  0
  2 13  1  0
 13 14  1  0
 13 15  2  0
 13 16  2  0
 16 17  1  0
 17 18  3  0
 12  3  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  4 23  1  0
  5 24  1  0
 12 25  1  0
 14 26  1  0
 14 27  1  0
 14 28  1  0
M  END
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PDB for HMDB0258606 (Sulfoxaflor)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       2.667  -0.000   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   10  F   UNK     0       1.334  -3.850   0.000  0.00  0.00           F+0
HETATM   11  F   UNK     0       2.874  -2.310   0.000  0.00  0.00           F+0
HETATM   12  F   UNK     0      -0.206  -2.310   0.000  0.00  0.00           F+0
HETATM   13  S   UNK     0       2.667   4.620   0.000  0.00  0.00           S+0
HETATM   14  N   UNK     0       4.001   5.390   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       4.001   8.470   0.000  0.00  0.00           N+0
HETATM   17  O   UNK     0       1.897   5.954   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       3.437   3.286   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   13                                                  
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3                                                       
CONECT    9    6   10   11   12                                             
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    9                                                            
CONECT   13    2   14   17   18                                             
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15                                                            
CONECT   17   13                                                            
CONECT   18   13                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   36    0
END
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3D PDB for HMDB0258606 (Sulfoxaflor)

COMPND    HMDB0258606
HETATM    1  C1  UNL     1      -1.426   1.988   0.597  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.127   0.502   0.874  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.304   0.213   0.666  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.901   0.403  -0.589  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.236   0.135  -0.779  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.049  -0.328   0.231  1.00  0.00           C  
HETATM    7  C7  UNL     1       4.500  -0.623  -0.010  1.00  0.00           C  
HETATM    8  F1  UNL     1       4.629  -1.620  -0.956  1.00  0.00           F  
HETATM    9  F2  UNL     1       5.124  -0.978   1.156  1.00  0.00           F  
HETATM   10  F3  UNL     1       5.174   0.479  -0.522  1.00  0.00           F  
HETATM   11  N1  UNL     1       2.465  -0.507   1.435  1.00  0.00           N  
HETATM   12  C8  UNL     1       1.159  -0.250   1.640  1.00  0.00           C  
HETATM   13  S1  UNL     1      -2.183  -0.470  -0.183  1.00  0.00           S  
HETATM   14  C9  UNL     1      -2.138  -2.187   0.242  1.00  0.00           C  
HETATM   15  O1  UNL     1      -1.860  -0.252  -1.639  1.00  0.00           O  
HETATM   16  N2  UNL     1      -3.657   0.040   0.034  1.00  0.00           N  
HETATM   17  C10 UNL     1      -4.111   1.156  -0.721  1.00  0.00           C  
HETATM   18  N3  UNL     1      -4.461   2.058  -1.343  1.00  0.00           N  
HETATM   19  H1  UNL     1      -0.699   2.533   1.238  1.00  0.00           H  
HETATM   20  H2  UNL     1      -1.166   2.189  -0.462  1.00  0.00           H  
HETATM   21  H3  UNL     1      -2.472   2.144   0.862  1.00  0.00           H  
HETATM   22  H4  UNL     1      -1.460   0.340   1.900  1.00  0.00           H  
HETATM   23  H5  UNL     1       0.256   0.764  -1.374  1.00  0.00           H  
HETATM   24  H6  UNL     1       2.699   0.283  -1.753  1.00  0.00           H  
HETATM   25  H7  UNL     1       0.700  -0.404   2.629  1.00  0.00           H  
HETATM   26  H8  UNL     1      -1.302  -2.716  -0.274  1.00  0.00           H  
HETATM   27  H9  UNL     1      -2.011  -2.251   1.357  1.00  0.00           H  
HETATM   28  H10 UNL     1      -3.122  -2.643   0.037  1.00  0.00           H  
CONECT    1    2   19   20   21
CONECT    2    3   13   22
CONECT    3    4    4   12
CONECT    4    5   23
CONECT    5    6    6   24
CONECT    6    7   11
CONECT    7    8    9   10
CONECT   11   12   12
CONECT   12   25
CONECT   13   14   15   15   16
CONECT   13   16
CONECT   14   26   27   28
CONECT   16   17
CONECT   17   18   18   18
END
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SMILES for HMDB0258606 (Sulfoxaflor)

CC(C1=CN=C(C=C1)C(F)(F)F)S(C)(=O)=NC#N
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INCHI for HMDB0258606 (Sulfoxaflor)

InChI=1S/C10H10F3N3OS/c1-7(18(2,17)16-6-14)8-3-4-9(15-5-8)10(11,12)13/h3-5,7H,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
SulphoxaflorGenerator
[Methyl(oxido){1-[6-(trifluoromethyl)pyridin-3-yl]ethyl}-lambda(6)-sulphanylidene]cyanamideHMDB
N-(Methyloxido(1-(6-(trifluoromethyl)-3-pyridinyl)ethyl)gamma(4)-sulfanylidene) cyanamideHMDB
Sulfoxaflor aHMDB
Sulfoxaflor bHMDB
Chemical FormulaC10H10F3N3OS
Average Molecular Weight277.27
Monoisotopic Molecular Weight277.049667617
IUPAC Name(cyanoimino)(methyl){1-[6-(trifluoromethyl)pyridin-3-yl]ethyl}-lambda6-sulfanone
Traditional Name(cyanoimino)(methyl){1-[6-(trifluoromethyl)pyridin-3-yl]ethyl}-lambda6-sulfanone
CAS Registry NumberNot Available
SMILES
CC(C1=CN=C(C=C1)C(F)(F)F)S(C)(=O)=NC#N
InChI Identifier
InChI=1S/C10H10F3N3OS/c1-7(18(2,17)16-6-14)8-3-4-9(15-5-8)10(11,12)13/h3-5,7H,1-2H3
InChI KeyZVQOOHYFBIDMTQ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyridines and derivatives. Pyridines and derivatives are compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyridines and derivatives
Sub ClassNot Available
Direct ParentPyridines and derivatives
Alternative Parents
Substituents
  • Pyridine
  • Carbo-azosulfone
  • Heteroaromatic compound
  • Azacycle
  • Alkyl fluoride
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organosulfur compound
  • Organonitrogen compound
  • Organofluoride
  • Organohalogen compound
  • Alkyl halide
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Sulfoxaflor GC-MS (Non-derivatized) - 70eV, Positivesplash10-00fr-3920000000-b535d0dd6502852eaa6b2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Sulfoxaflor GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID17626728
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkSulfoxaflor
METLIN IDNot Available
PubChem Compound16723172
PDB IDNot Available
ChEBI ID133306
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]