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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 07:32:50 UTC

Update Date

2021-09-26 23:02:00 UTC

HMDB ID

HMDB0250516

Secondary Accession Numbers

None

Metabolite Identification

Common Name

5-[(4-{[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}-2-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione

Description

5-[(4-{[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}-2-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione belongs to the class of organic compounds known as diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl groups. Based on a literature review very few articles have been published on 5-[(4-{[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}-2-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione. This compound has been identified in human blood as reported by (PMID: 31557052 ). 5-[(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}-2-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 5-[(4-{[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}-2-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione 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

  Mrv1652309112109332D          

 27 29  0  0  0  0            999 V2000
    6.3235   -1.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3235   -0.5973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091   -0.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    0.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3235    1.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0380    0.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0380   -0.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7525    1.0527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4669    0.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1814    1.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8959    0.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8959   -0.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1814   -0.5973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4669   -0.1848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6104   -0.5973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3248   -1.0098    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.0229    0.1172    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1979   -1.3118    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1814    1.8777    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8946   -0.5973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946   -1.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2272   -1.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4425   -1.6523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4821   -2.6919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3071   -2.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7920   -3.3593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5620   -1.9072    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 10 19  1  0  0  0  0
  3 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 21 27  1  0  0  0  0
M  END

HMDB0250516
     RDKit          3D
5-[(4-{[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}-2-methylphenyl)methyl]-...
 39 41  0  0  0  0  0  0  0  0999 V2000
   -2.0383    2.2448    0.4569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2930    0.9859    0.1436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0405    1.0491   -0.4302 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7004   -0.0976   -0.7697 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9113    0.0700   -1.3267 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1884    0.0617   -0.9555 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7966    1.2305   -0.5992 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0862    1.2986   -0.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8877    0.1795   -0.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3234    0.2194    0.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0221    1.1045   -0.5401 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4523    0.5606    1.5939 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8635   -1.0328    0.0837 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3021   -1.0137   -0.5216 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9772   -1.0630   -0.9058 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3784   -2.6422   -1.3565 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0978   -1.2793   -0.4951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1714   -1.3763    0.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8719   -0.2313    0.4097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1930   -0.3328    1.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3491    0.0058    0.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4648   -1.0253   -1.3420 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2792   -1.0903   -1.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9643   -1.5907   -2.3241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6629   -0.4657   -0.1826 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6591   -0.4913    0.8153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6650   -0.8089    2.0132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5868    2.4961   -0.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2686    3.0296    0.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6683    2.1895    1.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4091    2.0106   -0.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5420    2.2589    0.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8994   -1.8953   -0.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6070   -2.1900   -0.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5513   -2.3601    0.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2786    0.3245    1.9330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3732   -1.3753    1.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4567    1.0535   -0.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6088   -0.0115    0.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
  9 14  1  0
 14 15  2  0
 15 16  1  0
  4 17  2  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  2  0
 23 25  1  0
 25 26  1  0
 26 27  2  0
 19  2  1  0
 26 21  1  0
 15  6  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  8 32  1  0
 14 33  1  0
 17 34  1  0
 18 35  1  0
 20 36  1  0
 20 37  1  0
 21 38  1  0
 25 39  1  0
M  END

  Mrv1652309112109332D          

 27 29  0  0  0  0            999 V2000
    6.3235   -1.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3235   -0.5973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091   -0.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    0.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3235    1.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0380    0.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0380   -0.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7525    1.0527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4669    0.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1814    1.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8959    0.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8959   -0.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1814   -0.5973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4669   -0.1848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6104   -0.5973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3248   -1.0098    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.0229    0.1172    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1979   -1.3118    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1814    1.8777    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8946   -0.5973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946   -1.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2272   -1.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4425   -1.6523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4821   -2.6919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3071   -2.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7920   -3.3593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5620   -1.9072    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 10 19  1  0  0  0  0
  3 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 21 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250516

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=C(CC2SC(=O)NC2=O)C=CC(OC2=C(Cl)C=C(C=N2)C(F)(F)F)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H12ClF3N2O3S/c1-8-4-11(3-2-9(8)5-13-14(24)23-16(25)27-13)26-15-12(18)6-10(7-22-15)17(19,20)21/h2-4,6-7,13H,5H2,1H3,(H,23,24,25)

> <INCHI_KEY>
ZAMASFSDWVSMSY-UHFFFAOYSA-N

> <FORMULA>
C17H12ClF3N2O3S

> <MOLECULAR_WEIGHT>
416.8

> <EXACT_MASS>
416.0209256

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
35.93015153400396

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}-2-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione

> <ALOGPS_LOGP>
3.93

> <JCHEM_LOGP>
4.819713193666667

> <ALOGPS_LOGS>
-5.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.659870468258607

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.613584474419134

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8051796637818694

> <JCHEM_POLAR_SURFACE_AREA>
68.28999999999999

> <JCHEM_REFRACTIVITY>
94.86959999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.19e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}-2-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250516
     RDKit          3D
5-[(4-{[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}-2-methylphenyl)methyl]-...
 39 41  0  0  0  0  0  0  0  0999 V2000
   -2.0383    2.2448    0.4569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2930    0.9859    0.1436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0405    1.0491   -0.4302 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7004   -0.0976   -0.7697 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9113    0.0700   -1.3267 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1884    0.0617   -0.9555 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7966    1.2305   -0.5992 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0862    1.2986   -0.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8877    0.1795   -0.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3234    0.2194    0.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0221    1.1045   -0.5401 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4523    0.5606    1.5939 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8635   -1.0328    0.0837 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3021   -1.0137   -0.5216 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9772   -1.0630   -0.9058 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3784   -2.6422   -1.3565 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0978   -1.2793   -0.4951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1714   -1.3763    0.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8719   -0.2313    0.4097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1930   -0.3328    1.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3491    0.0058    0.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4648   -1.0253   -1.3420 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2792   -1.0903   -1.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9643   -1.5907   -2.3241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6629   -0.4657   -0.1826 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6591   -0.4913    0.8153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6650   -0.8089    2.0132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5868    2.4961   -0.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2686    3.0296    0.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6683    2.1895    1.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4091    2.0106   -0.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5420    2.2589    0.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8994   -1.8953   -0.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6070   -2.1900   -0.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5513   -2.3601    0.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2786    0.3245    1.9330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3732   -1.3753    1.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4567    1.0535   -0.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6088   -0.0115    0.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
  9 14  1  0
 14 15  2  0
 15 16  1  0
  4 17  2  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  2  0
 23 25  1  0
 25 26  1  0
 26 27  2  0
 19  2  1  0
 26 21  1  0
 15  6  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  8 32  1  0
 14 33  1  0
 17 34  1  0
 18 35  1  0
 20 36  1  0
 20 37  1  0
 21 38  1  0
 25 39  1  0
M  END

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      11.804  -2.655   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.804  -1.115   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.470  -0.345   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.470   1.195   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.804   1.965   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.138   1.195   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.138  -0.345   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      14.471   1.965   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      15.805   1.195   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      17.139   1.965   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      18.472   1.195   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      18.472  -0.345   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      17.139  -1.115   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      15.805  -0.345   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      19.806  -1.115   0.000  0.00  0.00           C+0
HETATM   16  F   UNK     0      21.140  -1.885   0.000  0.00  0.00           F+0
HETATM   17  F   UNK     0      20.576   0.219   0.000  0.00  0.00           F+0
HETATM   18  F   UNK     0      19.036  -2.449   0.000  0.00  0.00           F+0
HETATM   19 Cl   UNK     0      17.139   3.505   0.000  0.00  0.00          Cl+0
HETATM   20  C   UNK     0       9.137  -1.115   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.137  -2.655   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.891  -3.560   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       6.426  -3.084   0.000  0.00  0.00           O+0
HETATM   24  N   UNK     0       8.367  -5.025   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0       9.907  -5.025   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      10.812  -6.271   0.000  0.00  0.00           O+0
HETATM   27  S   UNK     0      10.382  -3.560   0.000  0.00  0.00           S+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4   20                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6    2                                                       
CONECT    8    6    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11   19                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13    9                                                       
CONECT   15   12   16   17   18                                             
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   15                                                            
CONECT   19   10                                                            
CONECT   20    3   21                                                       
CONECT   21   20   22   27                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   21                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

COMPND    HMDB0250516
HETATM    1  C1  UNL     1      -2.038   2.245   0.457  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.293   0.986   0.144  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.041   1.049  -0.430  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.700  -0.098  -0.770  1.00  0.00           C  
HETATM    5  O1  UNL     1       1.911   0.070  -1.327  1.00  0.00           O  
HETATM    6  C5  UNL     1       3.188   0.062  -0.956  1.00  0.00           C  
HETATM    7  N1  UNL     1       3.797   1.231  -0.599  1.00  0.00           N  
HETATM    8  C6  UNL     1       5.086   1.299  -0.221  1.00  0.00           C  
HETATM    9  C7  UNL     1       5.888   0.179  -0.169  1.00  0.00           C  
HETATM   10  C8  UNL     1       7.323   0.219   0.250  1.00  0.00           C  
HETATM   11  F1  UNL     1       8.022   1.105  -0.540  1.00  0.00           F  
HETATM   12  F2  UNL     1       7.452   0.561   1.594  1.00  0.00           F  
HETATM   13  F3  UNL     1       7.863  -1.033   0.084  1.00  0.00           F  
HETATM   14  C9  UNL     1       5.302  -1.014  -0.522  1.00  0.00           C  
HETATM   15  C10 UNL     1       3.977  -1.063  -0.906  1.00  0.00           C  
HETATM   16 CL1  UNL     1       3.378  -2.642  -1.356  1.00  0.00          CL  
HETATM   17  C11 UNL     1       0.098  -1.279  -0.495  1.00  0.00           C  
HETATM   18  C12 UNL     1      -1.171  -1.376   0.087  1.00  0.00           C  
HETATM   19  C13 UNL     1      -1.872  -0.231   0.410  1.00  0.00           C  
HETATM   20  C14 UNL     1      -3.193  -0.333   1.029  1.00  0.00           C  
HETATM   21  C15 UNL     1      -4.349   0.006   0.155  1.00  0.00           C  
HETATM   22  S1  UNL     1      -4.465  -1.025  -1.342  1.00  0.00           S  
HETATM   23  C16 UNL     1      -6.279  -1.090  -1.394  1.00  0.00           C  
HETATM   24  O2  UNL     1      -6.964  -1.591  -2.324  1.00  0.00           O  
HETATM   25  N2  UNL     1      -6.663  -0.466  -0.183  1.00  0.00           N  
HETATM   26  C17 UNL     1      -5.659  -0.491   0.815  1.00  0.00           C  
HETATM   27  O3  UNL     1      -5.665  -0.809   2.013  1.00  0.00           O  
HETATM   28  H1  UNL     1      -2.587   2.496  -0.483  1.00  0.00           H  
HETATM   29  H2  UNL     1      -1.269   3.030   0.626  1.00  0.00           H  
HETATM   30  H3  UNL     1      -2.668   2.189   1.331  1.00  0.00           H  
HETATM   31  H4  UNL     1       0.409   2.011  -0.629  1.00  0.00           H  
HETATM   32  H5  UNL     1       5.542   2.259   0.050  1.00  0.00           H  
HETATM   33  H6  UNL     1       5.899  -1.895  -0.478  1.00  0.00           H  
HETATM   34  H7  UNL     1       0.607  -2.190  -0.730  1.00  0.00           H  
HETATM   35  H8  UNL     1      -1.551  -2.360   0.268  1.00  0.00           H  
HETATM   36  H9  UNL     1      -3.279   0.324   1.933  1.00  0.00           H  
HETATM   37  H10 UNL     1      -3.373  -1.375   1.452  1.00  0.00           H  
HETATM   38  H11 UNL     1      -4.457   1.054  -0.106  1.00  0.00           H  
HETATM   39  H12 UNL     1      -7.609  -0.012   0.012  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3    3   19
CONECT    3    4   31
CONECT    4    5   17   17
CONECT    5    6
CONECT    6    7    7   15
CONECT    7    8
CONECT    8    9    9   32
CONECT    9   10   14
CONECT   10   11   12   13
CONECT   14   15   15   33
CONECT   15   16
CONECT   17   18   34
CONECT   18   19   19   35
CONECT   19   20
CONECT   20   21   36   37
CONECT   21   22   26   38
CONECT   22   23
CONECT   23   24   24   25
CONECT   25   26   39
CONECT   26   27   27
END

HMDB0250516
     RDKit          3D
5-[(4-{[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}-2-methylphenyl)methyl]-...
 39 41  0  0  0  0  0  0  0  0999 V2000
   -2.0383    2.2448    0.4569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2930    0.9859    0.1436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0405    1.0491   -0.4302 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7004   -0.0976   -0.7697 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9113    0.0700   -1.3267 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1884    0.0617   -0.9555 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7966    1.2305   -0.5992 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0862    1.2986   -0.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8877    0.1795   -0.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3234    0.2194    0.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0221    1.1045   -0.5401 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4523    0.5606    1.5939 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8635   -1.0328    0.0837 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3021   -1.0137   -0.5216 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9772   -1.0630   -0.9058 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3784   -2.6422   -1.3565 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0978   -1.2793   -0.4951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1714   -1.3763    0.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8719   -0.2313    0.4097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1930   -0.3328    1.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3491    0.0058    0.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4648   -1.0253   -1.3420 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2792   -1.0903   -1.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9643   -1.5907   -2.3241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6629   -0.4657   -0.1826 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6591   -0.4913    0.8153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6650   -0.8089    2.0132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5868    2.4961   -0.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2686    3.0296    0.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6683    2.1895    1.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4091    2.0106   -0.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5420    2.2589    0.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8994   -1.8953   -0.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6070   -2.1900   -0.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5513   -2.3601    0.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2786    0.3245    1.9330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3732   -1.3753    1.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4567    1.0535   -0.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6088   -0.0115    0.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
  9 14  1  0
 14 15  2  0
 15 16  1  0
  4 17  2  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  2  0
 23 25  1  0
 25 26  1  0
 26 27  2  0
 19  2  1  0
 26 21  1  0
 15  6  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  8 32  1  0
 14 33  1  0
 17 34  1  0
 18 35  1  0
 20 36  1  0
 20 37  1  0
 21 38  1  0
 25 39  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₇H₁₂ClF₃N₂O₃S

Average Molecular Weight

416.8

Monoisotopic Molecular Weight

416.0209256

IUPAC Name

5-[(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}-2-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione

Traditional Name

5-[(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}-2-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione

CAS Registry Number

Not Available

SMILES

CC1=C(CC2SC(=O)NC2=O)C=CC(OC2=C(Cl)C=C(C=N2)C(F)(F)F)=C1

InChI Identifier

InChI=1S/C17H12ClF3N2O3S/c1-8-4-11(3-2-9(8)5-13-14(24)23-16(25)27-13)26-15-12(18)6-10(7-22-15)17(19,20)21/h2-4,6-7,13H,5H2,1H3,(H,23,24,25)

InChI Key

ZAMASFSDWVSMSY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl groups.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Ethers

Direct Parent

Diarylethers

Alternative Parents

Substituents

Diaryl ether
Phenoxy compound
Phenol ether
Toluene
Thiazolidinedione
Aryl chloride
Aryl halide
Monocyclic benzene moiety
Benzenoid
Pyridine
Heteroaromatic compound
Dicarboximide
Thiazolidine
Thiocarbamic acid derivative
Carboxylic acid derivative
Azacycle
Organoheterocyclic compound
Organohalogen compound
Alkyl halide
Alkyl fluoride
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic nitrogen compound
Organochloride
Organofluoride
Organonitrogen 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)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.93	ALOGPS
logP	4.82	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	7.61	ChemAxon
pKa (Strongest Basic)	-0.81	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	68.29 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	94.87 m³·mol⁻¹	ChemAxon
Polarizability	35.93 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]+	194.398	30932474
DeepCCS	[M-H]-	192.04	30932474
DeepCCS	[M-2H]-	225.742	30932474
DeepCCS	[M+Na]+	200.971	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5-[(4-{[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}-2-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione	CC1=C(CC2SC(=O)NC2=O)C=CC(OC2=C(Cl)C=C(C=N2)C(F)(F)F)=C1	4053.0	Standard polar	33892256
5-[(4-{[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}-2-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione	CC1=C(CC2SC(=O)NC2=O)C=CC(OC2=C(Cl)C=C(C=N2)C(F)(F)F)=C1	2954.8	Standard non polar	33892256
5-[(4-{[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}-2-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione	CC1=C(CC2SC(=O)NC2=O)C=CC(OC2=C(Cl)C=C(C=N2)C(F)(F)F)=C1	2908.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5-[(4-{[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}-2-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione,1TMS,isomer #1	CC1=CC(OC2=NC=C(C(F)(F)F)C=C2Cl)=CC=C1CC1SC(=O)N([Si](C)(C)C)C1=O	2849.7	Semi standard non polar	33892256
5-[(4-{[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}-2-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione,1TMS,isomer #1	CC1=CC(OC2=NC=C(C(F)(F)F)C=C2Cl)=CC=C1CC1SC(=O)N([Si](C)(C)C)C1=O	2775.0	Standard non polar	33892256
5-[(4-{[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}-2-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione,1TMS,isomer #1	CC1=CC(OC2=NC=C(C(F)(F)F)C=C2Cl)=CC=C1CC1SC(=O)N([Si](C)(C)C)C1=O	3529.7	Standard polar	33892256
5-[(4-{[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}-2-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione,1TBDMS,isomer #1	CC1=CC(OC2=NC=C(C(F)(F)F)C=C2Cl)=CC=C1CC1SC(=O)N([Si](C)(C)C(C)(C)C)C1=O	3064.7	Semi standard non polar	33892256
5-[(4-{[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}-2-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione,1TBDMS,isomer #1	CC1=CC(OC2=NC=C(C(F)(F)F)C=C2Cl)=CC=C1CC1SC(=O)N([Si](C)(C)C(C)(C)C)C1=O	2971.2	Standard non polar	33892256
5-[(4-{[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}-2-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione,1TBDMS,isomer #1	CC1=CC(OC2=NC=C(C(F)(F)F)C=C2Cl)=CC=C1CC1SC(=O)N([Si](C)(C)C(C)(C)C)C1=O	3507.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 5-[(4-{[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}-2-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f6t-0459100000-7f793a991073e4625167	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-[(4-{[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}-2-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-[(4-{[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}-2-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione 10V, Positive-QTOF	splash10-014i-0000900000-6ec077a6a2c0488926fb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-[(4-{[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}-2-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione 20V, Positive-QTOF	splash10-00kk-0049300000-9e258b252e1308bf9211	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-[(4-{[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}-2-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione 40V, Positive-QTOF	splash10-08fs-4059000000-d37d5026f69da9b9b937	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-[(4-{[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}-2-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione 10V, Negative-QTOF	splash10-014i-0003900000-bdb92119e42c7160f145	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-[(4-{[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}-2-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione 20V, Negative-QTOF	splash10-0006-9101000000-5d12c8a6251cb8a26f4d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-[(4-{[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}-2-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione 40V, Negative-QTOF	splash10-0006-9025000000-c42f91f9b8c15ced2253	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

24653346

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

46216676

PDB ID

Not Available

ChEBI ID

Not Available

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 5-[(4-{[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}-2-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione (HMDB0250516)

MOL for HMDB0250516 (5-[(4-{[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}-2-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione)

3D MOL for HMDB0250516 (5-[(4-{[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}-2-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione)

3D SDF for HMDB0250516 (5-[(4-{[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}-2-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione)

3D-SDF for HMDB0250516 (5-[(4-{[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}-2-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione)

PDB for HMDB0250516 (5-[(4-{[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}-2-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione)

3D PDB for HMDB0250516 (5-[(4-{[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}-2-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione)

SMILES for HMDB0250516 (5-[(4-{[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}-2-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione)

INCHI for HMDB0250516 (5-[(4-{[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}-2-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione)

Structure for HMDB0250516 (5-[(4-{[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}-2-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione)

3D Structure for HMDB0250516 (5-[(4-{[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}-2-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra