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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 10:07:28 UTC

Update Date

2021-09-26 23:04:44 UTC

HMDB ID

HMDB0252267

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Fipronil sulfone

Description

fipronil-sulfone belongs to the class of organic compounds known as phenylpyrazoles. Phenylpyrazoles are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group. fipronil-sulfone is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on fipronil-sulfone. This compound has been identified in human blood as reported by (PMID: 31557052 ). Fipronil sulfone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Fipronil sulfone 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


  Mrv1572004251604412D          

 27 28  0  0  0  0            999 V2000
   -1.4884    0.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323    0.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1665    3.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1528    0.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0034    1.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1526    0.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819    2.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830    1.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470    2.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6377   -0.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.1161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3390    2.3690    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9731    0.6892    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1226   -1.1407    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9703   -0.9581    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3052    0.0117    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.9411    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    5.1161    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    5.1161    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9512    3.4910    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376    3.2361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.1965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    2.1965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    4.2911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    4.2911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.2911    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  0  0  0  0
  4  2  1  0  0  0  0
  5  1  1  0  0  0  0
  6  2  2  0  0  0  0
  7  3  1  0  0  0  0
  8  5  2  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  9  2  0  0  0  0
 11  4  1  0  0  0  0
 13  5  1  0  0  0  0
 14  6  1  0  0  0  0
 15 11  1  0  0  0  0
 16 11  1  0  0  0  0
 17 11  1  0  0  0  0
 18 12  1  0  0  0  0
 19 12  1  0  0  0  0
 20 12  1  0  0  0  0
 21  3  3  0  0  0  0
 22 10  1  0  0  0  0
 23  7  2  0  0  0  0
 24  8  1  0  0  0  0
 24 10  1  0  0  0  0
 24 23  1  0  0  0  0
 27  9  1  0  0  0  0
 27 12  1  0  0  0  0
 27 25  2  0  0  0  0
 27 26  2  0  0  0  0
M  END

HMDB0252267
     RDKit          3D
Fipronil sulfone
 31 32  0  0  0  0  0  0  0  0999 V2000
   -3.8123    3.5119    0.5494 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0365    2.6698    0.4286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0436    1.6389    0.2826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7322    1.7593    0.0256 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1662    0.5692   -0.0262 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2159    0.3156   -0.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1579    0.9921    0.5496 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5494    2.1182    1.7480 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4944    0.8071    0.4239 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9951   -0.0760   -0.5182 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4748   -0.2200   -0.5707 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9347   -0.9836   -1.5966 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8524   -0.7279    0.6848 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9755    1.0862   -0.5867 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1056   -0.7440   -1.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7202   -0.5511   -1.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6489   -1.4398   -2.2075 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1048   -0.3559    0.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9423   -1.7638    0.2350 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3242    0.2887    0.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8156   -0.5126    0.8417 S   0  0  0  0  0  6  0  0  0  0  0  0
   -3.5132   -1.9143    1.3277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4085    0.2096    2.0430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0218   -0.4991   -0.4329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5376   -1.1334   -1.5639 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4206    0.7729   -0.8067 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1616   -1.1767    0.0678 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1823    1.3663    1.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4519   -1.4299   -2.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2540   -2.1401    0.9125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4642   -2.4377   -0.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
 10 15  1  0
 15 16  2  0
 16 17  1  0
  5 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  2  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 20  3  1  0
 16  6  1  0
  9 28  1  0
 15 29  1  0
 19 30  1  0
 19 31  1  0
M  END


  Mrv1572004251604412D          

 27 28  0  0  0  0            999 V2000
   -1.4884    0.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323    0.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1665    3.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1528    0.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0034    1.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1526    0.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819    2.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830    1.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470    2.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6377   -0.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.1161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3390    2.3690    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9731    0.6892    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1226   -1.1407    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9703   -0.9581    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3052    0.0117    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.9411    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    5.1161    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    5.1161    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9512    3.4910    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376    3.2361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.1965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    2.1965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    4.2911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    4.2911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.2911    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  0  0  0  0
  4  2  1  0  0  0  0
  5  1  1  0  0  0  0
  6  2  2  0  0  0  0
  7  3  1  0  0  0  0
  8  5  2  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  9  2  0  0  0  0
 11  4  1  0  0  0  0
 13  5  1  0  0  0  0
 14  6  1  0  0  0  0
 15 11  1  0  0  0  0
 16 11  1  0  0  0  0
 17 11  1  0  0  0  0
 18 12  1  0  0  0  0
 19 12  1  0  0  0  0
 20 12  1  0  0  0  0
 21  3  3  0  0  0  0
 22 10  1  0  0  0  0
 23  7  2  0  0  0  0
 24  8  1  0  0  0  0
 24 10  1  0  0  0  0
 24 23  1  0  0  0  0
 27  9  1  0  0  0  0
 27 12  1  0  0  0  0
 27 25  2  0  0  0  0
 27 26  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252267

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=C(C(=NN1C1=C(Cl)C=C(C=C1Cl)C(F)(F)F)C#N)S(=O)(=O)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C12H4Cl2F6N4O2S/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)27(25,26)12(18,19)20/h1-2H,22H2

> <INCHI_KEY>
LGHZJDKSVUTELU-UHFFFAOYSA-N

> <FORMULA>
C12H4Cl2F6N4O2S

> <MOLECULAR_WEIGHT>
453.14

> <EXACT_MASS>
451.9336209

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
32.21735486054713

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-trifluoromethanesulfonyl-1H-pyrazole-3-carbonitrile

> <ALOGPS_LOGP>
4.96

> <JCHEM_LOGP>
4.596032892666667

> <ALOGPS_LOGS>
-4.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.36409717470199

> <JCHEM_PKA_STRONGEST_BASIC>
0.12895597188632968

> <JCHEM_POLAR_SURFACE_AREA>
101.76999999999998

> <JCHEM_REFRACTIVITY>
83.13989999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.83e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-trifluoromethanesulfonylpyrazole-3-carbonitrile

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252267
     RDKit          3D
Fipronil sulfone
 31 32  0  0  0  0  0  0  0  0999 V2000
   -3.8123    3.5119    0.5494 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0365    2.6698    0.4286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0436    1.6389    0.2826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7322    1.7593    0.0256 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1662    0.5692   -0.0262 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2159    0.3156   -0.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1579    0.9921    0.5496 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5494    2.1182    1.7480 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4944    0.8071    0.4239 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9951   -0.0760   -0.5182 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4748   -0.2200   -0.5707 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9347   -0.9836   -1.5966 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8524   -0.7279    0.6848 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9755    1.0862   -0.5867 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1056   -0.7440   -1.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7202   -0.5511   -1.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6489   -1.4398   -2.2075 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1048   -0.3559    0.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9423   -1.7638    0.2350 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3242    0.2887    0.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8156   -0.5126    0.8417 S   0  0  0  0  0  6  0  0  0  0  0  0
   -3.5132   -1.9143    1.3277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4085    0.2096    2.0430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0218   -0.4991   -0.4329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5376   -1.1334   -1.5639 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4206    0.7729   -0.8067 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1616   -1.1767    0.0678 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1823    1.3663    1.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4519   -1.4299   -2.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2540   -2.1401    0.9125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4642   -2.4377   -0.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
 10 15  1  0
 15 16  2  0
 16 17  1  0
  5 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  2  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 20  3  1  0
 16  6  1  0
  9 28  1  0
 15 29  1  0
 19 30  1  0
 19 31  1  0
M  END

HEADER    PROTEIN                                 25-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-16         0                                  
HETATM    1  C   UNK     0      -2.778   1.769   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.620   0.202   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.044   6.041   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.152   0.363   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.873   3.015   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.285   1.447   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.580   5.565   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.342   2.854   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   6.470   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.088   5.565   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.057  -0.883   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334   9.550   0.000  0.00  0.00           C+0
HETATM   13 Cl   UNK     0      -2.499   4.422   0.000  0.00  0.00          Cl+0
HETATM   14 Cl   UNK     0       1.816   1.286   0.000  0.00  0.00          Cl+0
HETATM   15  F   UNK     0      -3.962  -2.129   0.000  0.00  0.00           F+0
HETATM   16  F   UNK     0      -1.811  -1.789   0.000  0.00  0.00           F+0
HETATM   17  F   UNK     0      -4.303   0.022   0.000  0.00  0.00           F+0
HETATM   18  F   UNK     0       1.334  11.090   0.000  0.00  0.00           F+0
HETATM   19  F   UNK     0       2.874   9.550   0.000  0.00  0.00           F+0
HETATM   20  F   UNK     0      -0.206   9.550   0.000  0.00  0.00           F+0
HETATM   21  N   UNK     0       5.509   6.517   0.000  0.00  0.00           N+0
HETATM   22  N   UNK     0      -1.377   6.041   0.000  0.00  0.00           N+0
HETATM   23  N   UNK     0       2.104   4.100   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0       0.564   4.100   0.000  0.00  0.00           N+0
HETATM   25  O   UNK     0       2.874   8.010   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -0.206   8.010   0.000  0.00  0.00           O+0
HETATM   27  S   UNK     0       1.334   8.010   0.000  0.00  0.00           S+0
CONECT    1    4    5                                                       
CONECT    2    4    6                                                       
CONECT    3    7   21                                                       
CONECT    4    1    2   11                                                  
CONECT    5    1    8   13                                                  
CONECT    6    2    8   14                                                  
CONECT    7    3    9   23                                                  
CONECT    8    5    6   24                                                  
CONECT    9    7   10   27                                                  
CONECT   10    9   22   24                                                  
CONECT   11    4   15   16   17                                             
CONECT   12   18   19   20   27                                             
CONECT   13    5                                                            
CONECT   14    6                                                            
CONECT   15   11                                                            
CONECT   16   11                                                            
CONECT   17   11                                                            
CONECT   18   12                                                            
CONECT   19   12                                                            
CONECT   20   12                                                            
CONECT   21    3                                                            
CONECT   22   10                                                            
CONECT   23    7   24                                                       
CONECT   24    8   10   23                                                  
CONECT   25   27                                                            
CONECT   26   27                                                            
CONECT   27    9   12   25   26                                             
MASTER        0    0    0    0    0    0    0    0   27    0   56    0
END

COMPND    HMDB0252267
HETATM    1  N1  UNL     1      -3.812   3.512   0.549  1.00  0.00           N  
HETATM    2  C1  UNL     1      -3.036   2.670   0.429  1.00  0.00           C  
HETATM    3  C2  UNL     1      -2.044   1.639   0.283  1.00  0.00           C  
HETATM    4  N2  UNL     1      -0.732   1.759   0.026  1.00  0.00           N  
HETATM    5  N3  UNL     1      -0.166   0.569  -0.026  1.00  0.00           N  
HETATM    6  C3  UNL     1       1.216   0.316  -0.246  1.00  0.00           C  
HETATM    7  C4  UNL     1       2.158   0.992   0.550  1.00  0.00           C  
HETATM    8 CL1  UNL     1       1.549   2.118   1.748  1.00  0.00          CL  
HETATM    9  C5  UNL     1       3.494   0.807   0.424  1.00  0.00           C  
HETATM   10  C6  UNL     1       3.995  -0.076  -0.518  1.00  0.00           C  
HETATM   11  C7  UNL     1       5.475  -0.220  -0.571  1.00  0.00           C  
HETATM   12  F1  UNL     1       5.935  -0.984  -1.597  1.00  0.00           F  
HETATM   13  F2  UNL     1       5.852  -0.728   0.685  1.00  0.00           F  
HETATM   14  F3  UNL     1       5.976   1.086  -0.587  1.00  0.00           F  
HETATM   15  C8  UNL     1       3.106  -0.744  -1.305  1.00  0.00           C  
HETATM   16  C9  UNL     1       1.720  -0.551  -1.172  1.00  0.00           C  
HETATM   17 CL2  UNL     1       0.649  -1.440  -2.208  1.00  0.00          CL  
HETATM   18  C10 UNL     1      -1.105  -0.356   0.194  1.00  0.00           C  
HETATM   19  N4  UNL     1      -0.942  -1.764   0.235  1.00  0.00           N  
HETATM   20  C11 UNL     1      -2.324   0.289   0.398  1.00  0.00           C  
HETATM   21  S1  UNL     1      -3.816  -0.513   0.842  1.00  0.00           S  
HETATM   22  O1  UNL     1      -3.513  -1.914   1.328  1.00  0.00           O  
HETATM   23  O2  UNL     1      -4.409   0.210   2.043  1.00  0.00           O  
HETATM   24  C12 UNL     1      -5.022  -0.499  -0.433  1.00  0.00           C  
HETATM   25  F4  UNL     1      -4.538  -1.133  -1.564  1.00  0.00           F  
HETATM   26  F5  UNL     1      -5.421   0.773  -0.807  1.00  0.00           F  
HETATM   27  F6  UNL     1      -6.162  -1.177   0.068  1.00  0.00           F  
HETATM   28  H1  UNL     1       4.182   1.366   1.075  1.00  0.00           H  
HETATM   29  H2  UNL     1       3.452  -1.430  -2.034  1.00  0.00           H  
HETATM   30  H3  UNL     1      -0.254  -2.140   0.912  1.00  0.00           H  
HETATM   31  H4  UNL     1      -1.464  -2.438  -0.364  1.00  0.00           H  
CONECT    1    2    2    2
CONECT    2    3
CONECT    3    4    4   20
CONECT    4    5
CONECT    5    6   18
CONECT    6    7    7   16
CONECT    7    8    9
CONECT    9   10   10   28
CONECT   10   11   15
CONECT   11   12   13   14
CONECT   15   16   16   29
CONECT   16   17
CONECT   18   19   20   20
CONECT   19   30   31
CONECT   20   21
CONECT   21   22   22   23   23
CONECT   21   24
CONECT   24   25   26   27
END

HMDB0252267
     RDKit          3D
Fipronil sulfone
 31 32  0  0  0  0  0  0  0  0999 V2000
   -3.8123    3.5119    0.5494 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0365    2.6698    0.4286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0436    1.6389    0.2826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7322    1.7593    0.0256 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1662    0.5692   -0.0262 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2159    0.3156   -0.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1579    0.9921    0.5496 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5494    2.1182    1.7480 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4944    0.8071    0.4239 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9951   -0.0760   -0.5182 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4748   -0.2200   -0.5707 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9347   -0.9836   -1.5966 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8524   -0.7279    0.6848 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9755    1.0862   -0.5867 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1056   -0.7440   -1.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7202   -0.5511   -1.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6489   -1.4398   -2.2075 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1048   -0.3559    0.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9423   -1.7638    0.2350 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3242    0.2887    0.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8156   -0.5126    0.8417 S   0  0  0  0  0  6  0  0  0  0  0  0
   -3.5132   -1.9143    1.3277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4085    0.2096    2.0430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0218   -0.4991   -0.4329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5376   -1.1334   -1.5639 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4206    0.7729   -0.8067 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1616   -1.1767    0.0678 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1823    1.3663    1.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4519   -1.4299   -2.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2540   -2.1401    0.9125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4642   -2.4377   -0.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
 10 15  1  0
 15 16  2  0
 16 17  1  0
  5 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  2  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 20  3  1  0
 16  6  1  0
  9 28  1  0
 15 29  1  0
 19 30  1  0
 19 31  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Fipronil-sulphone	Generator
Fipronil sulphone	MeSH
Fipronil sulfone	MeSH

Chemical Formula

C₁₂H₄Cl₂F₆N₄O₂S

Average Molecular Weight

453.14

Monoisotopic Molecular Weight

451.9336209

IUPAC Name

5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-trifluoromethanesulfonyl-1H-pyrazole-3-carbonitrile

Traditional Name

5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-trifluoromethanesulfonylpyrazole-3-carbonitrile

CAS Registry Number

Not Available

SMILES

NC1=C(C(=NN1C1=C(Cl)C=C(C=C1Cl)C(F)(F)F)C#N)S(=O)(=O)C(F)(F)F

InChI Identifier

InChI=1S/C12H4Cl2F6N4O2S/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)27(25,26)12(18,19)20/h1-2H,22H2

InChI Key

LGHZJDKSVUTELU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpyrazoles. Phenylpyrazoles are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Pyrazoles

Direct Parent

Phenylpyrazoles

Alternative Parents

Substituents

Phenylpyrazole
Trifluoromethylbenzene
1,3-dichlorobenzene
Chlorobenzene
Halobenzene
Aryl chloride
Aryl halide
Monocyclic benzene moiety
Benzenoid
Heteroaromatic compound
Sulfonyl
Sulfone
Trihalomethane
Azacycle
Carbonitrile
Nitrile
Alkyl fluoride
Organonitrogen compound
Organofluoride
Organochloride
Organohalogen compound
Organosulfur compound
Primary amine
Hydrocarbon derivative
Halomethane
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Amine
Alkyl halide
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

pyrazoles (CHEBI:83487 )
sulfone (CHEBI:83487 )
nitrile (CHEBI:83487 )
dichlorobenzene (CHEBI:83487 )
(trifluoromethyl)benzenes (CHEBI:83487 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	4.96	ALOGPS
logP	4.6	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	19.36	ChemAxon
pKa (Strongest Basic)	0.13	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	101.77 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	83.14 m³·mol⁻¹	ChemAxon
Polarizability	32.22 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	180.564	30932474
DeepCCS	[M-H]-	178.206	30932474
DeepCCS	[M-2H]-	211.86	30932474
DeepCCS	[M+Na]+	187.259	30932474
AllCCS	[M+H]+	180.7	32859911
AllCCS	[M+H-H2O]+	178.3	32859911
AllCCS	[M+NH4]+	182.8	32859911
AllCCS	[M+Na]+	183.5	32859911
AllCCS	[M-H]-	156.3	32859911
AllCCS	[M+Na-2H]-	154.9	32859911
AllCCS	[M+HCOO]-	153.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Fipronil sulfone	NC1=C(C(=NN1C1=C(Cl)C=C(C=C1Cl)C(F)(F)F)C#N)S(=O)(=O)C(F)(F)F	3560.9	Standard polar	33892256
Fipronil sulfone	NC1=C(C(=NN1C1=C(Cl)C=C(C=C1Cl)C(F)(F)F)C#N)S(=O)(=O)C(F)(F)F	2451.8	Standard non polar	33892256
Fipronil sulfone	NC1=C(C(=NN1C1=C(Cl)C=C(C=C1Cl)C(F)(F)F)C#N)S(=O)(=O)C(F)(F)F	2198.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Fipronil sulfone,1TMS,isomer #1	C[Si](C)(C)NC1=C(S(=O)(=O)C(F)(F)F)C(C#N)=NN1C1=C(Cl)C=C(C(F)(F)F)C=C1Cl	2236.7	Semi standard non polar	33892256
Fipronil sulfone,1TMS,isomer #1	C[Si](C)(C)NC1=C(S(=O)(=O)C(F)(F)F)C(C#N)=NN1C1=C(Cl)C=C(C(F)(F)F)C=C1Cl	2628.3	Standard non polar	33892256
Fipronil sulfone,1TMS,isomer #1	C[Si](C)(C)NC1=C(S(=O)(=O)C(F)(F)F)C(C#N)=NN1C1=C(Cl)C=C(C(F)(F)F)C=C1Cl	3353.9	Standard polar	33892256
Fipronil sulfone,2TMS,isomer #1	C[Si](C)(C)N(C1=C(S(=O)(=O)C(F)(F)F)C(C#N)=NN1C1=C(Cl)C=C(C(F)(F)F)C=C1Cl)[Si](C)(C)C	2293.5	Semi standard non polar	33892256
Fipronil sulfone,2TMS,isomer #1	C[Si](C)(C)N(C1=C(S(=O)(=O)C(F)(F)F)C(C#N)=NN1C1=C(Cl)C=C(C(F)(F)F)C=C1Cl)[Si](C)(C)C	2868.7	Standard non polar	33892256
Fipronil sulfone,2TMS,isomer #1	C[Si](C)(C)N(C1=C(S(=O)(=O)C(F)(F)F)C(C#N)=NN1C1=C(Cl)C=C(C(F)(F)F)C=C1Cl)[Si](C)(C)C	3100.7	Standard polar	33892256
Fipronil sulfone,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=C(S(=O)(=O)C(F)(F)F)C(C#N)=NN1C1=C(Cl)C=C(C(F)(F)F)C=C1Cl	2420.6	Semi standard non polar	33892256
Fipronil sulfone,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=C(S(=O)(=O)C(F)(F)F)C(C#N)=NN1C1=C(Cl)C=C(C(F)(F)F)C=C1Cl	2895.8	Standard non polar	33892256
Fipronil sulfone,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=C(S(=O)(=O)C(F)(F)F)C(C#N)=NN1C1=C(Cl)C=C(C(F)(F)F)C=C1Cl	3384.1	Standard polar	33892256
Fipronil sulfone,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=C(S(=O)(=O)C(F)(F)F)C(C#N)=NN1C1=C(Cl)C=C(C(F)(F)F)C=C1Cl)[Si](C)(C)C(C)(C)C	2616.2	Semi standard non polar	33892256
Fipronil sulfone,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=C(S(=O)(=O)C(F)(F)F)C(C#N)=NN1C1=C(Cl)C=C(C(F)(F)F)C=C1Cl)[Si](C)(C)C(C)(C)C	3364.4	Standard non polar	33892256
Fipronil sulfone,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=C(S(=O)(=O)C(F)(F)F)C(C#N)=NN1C1=C(Cl)C=C(C(F)(F)F)C=C1Cl)[Si](C)(C)C(C)(C)C	3228.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Fipronil sulfone GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-2625900000-b00c5799e870d0984a3d	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fipronil sulfone 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 - Fipronil sulfone 10V, Negative-QTOF	splash10-0ik9-0000900000-21ead928e451b6f279c3	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Fipronil sulfone 20V, Negative-QTOF	splash10-03di-0020900000-fb834bdabbdf52609516	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Fipronil sulfone 40V, Negative-QTOF	splash10-001i-0090000000-617692a2a1a7282aa7f5	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Fipronil sulfone 45V, Negative-QTOF	splash10-001i-0190000000-af9e80ce058578b2cf45	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Fipronil sulfone 30V, Negative-QTOF	splash10-01q9-0290700000-4be9a21fd5c98f55a100	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Fipronil sulfone 30V, Negative-QTOF	splash10-001i-0190100000-f1c18f29c81c46445799	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Fipronil sulfone 15V, Negative-QTOF	splash10-0ik9-0000900000-e71879029a4d5e1ea919	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Fipronil sulfone 60V, Negative-QTOF	splash10-0006-0090000000-aa0e370f76e149a41b51	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Fipronil sulfone 35V, Negative-QTOF	splash10-03di-0000900000-d30e23c9690c093b8c40	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Fipronil sulfone 30V, Negative-QTOF	splash10-01q9-0290600000-5d72cd31eeba23a5cdf7	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Fipronil sulfone 45V, Negative-QTOF	splash10-001i-0190000000-8b2634087685f1794af9	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Fipronil sulfone 15V, Negative-QTOF	splash10-0ik9-0000900000-a55f0c16f5486ff1d5be	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Fipronil sulfone 35V, Negative-QTOF	splash10-03e9-0190600000-97183a5e04354e7fe657	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Fipronil sulfone 60V, Negative-QTOF	splash10-0006-0090000000-cf8cf2934777c65ef6c8	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Fipronil sulfone 35V, Negative-QTOF	splash10-03di-0000900000-86eefc8d97b16ea726b2	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fipronil sulfone 10V, Positive-QTOF	splash10-0udi-0001900000-ce1cf07153b181e2c983	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fipronil sulfone 20V, Positive-QTOF	splash10-0udi-0001900000-92b05dcb9dd71f4917f3	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fipronil sulfone 40V, Positive-QTOF	splash10-067l-2195000000-f5583ecd75cd9a10ffb3	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fipronil sulfone 10V, Negative-QTOF	splash10-0udi-0000900000-24e675fb52f987e7d02a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fipronil sulfone 20V, Negative-QTOF	splash10-0udi-0020900000-4ebdbe4b631705aaa9e7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fipronil sulfone 40V, Negative-QTOF	splash10-00mo-3290000000-b84c054c44dc270088c1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fipronil sulfone 10V, Positive-QTOF	splash10-0udi-0000900000-9bbd007ad5c8b92d6fdb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fipronil sulfone 20V, Positive-QTOF	splash10-0udi-0000900000-9bbd007ad5c8b92d6fdb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fipronil sulfone 40V, Positive-QTOF	splash10-0fwc-1091700000-e1027c866a86e820b965	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fipronil sulfone 10V, Negative-QTOF	splash10-0udi-0000900000-586d0401b424d1135c67	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2336427

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3078139

PDB ID

Not Available

ChEBI ID

83487

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

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 Fipronil sulfone (HMDB0252267)

MOL for HMDB0252267 (Fipronil sulfone)

3D MOL for HMDB0252267 (Fipronil sulfone)

3D SDF for HMDB0252267 (Fipronil sulfone)

3D-SDF for HMDB0252267 (Fipronil sulfone)

PDB for HMDB0252267 (Fipronil sulfone)

3D PDB for HMDB0252267 (Fipronil sulfone)

SMILES for HMDB0252267 (Fipronil sulfone)

INCHI for HMDB0252267 (Fipronil sulfone)

Structure for HMDB0252267 (Fipronil sulfone)

3D Structure for HMDB0252267 (Fipronil sulfone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra