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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 11:09:08 UTC

Update Date

2021-09-26 23:05:57 UTC

HMDB ID

HMDB0252987

Secondary Accession Numbers

None

Metabolite Identification

Common Name

{4-[({2-[3-Fluoro-4-(Trifluoromethyl)phenyl]-4-Methyl-1,3-Thiazol-5-Yl}methyl)sulfanyl]-2-Methylphenoxy}acetic Acid

Description

GW0742 belongs to the class of organic compounds known as phenoxyacetic acid derivatives. Phenoxyacetic acid derivatives are compounds containing an anisole where the methane group is linked to an acetic acid or a derivative. GW0742 is a moderately basic compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). {4-[({2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl}methyl)sulfanyl]-2-methylphenoxy}acetic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically {4-[({2-[3-Fluoro-4-(Trifluoromethyl)phenyl]-4-Methyl-1,3-Thiazol-5-Yl}methyl)sulfanyl]-2-Methylphenoxy}acetic Acid 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


  Mrv0541 05041404552D          

 31 33  0  0  0  0            999 V2000
   -2.7512    7.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5846    3.2977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7546    1.6769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2395    1.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    6.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5986    0.8370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    8.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    6.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3693    3.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9341    1.5907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9040    0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0835    0.1696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    7.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    9.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4492    2.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3889   -0.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7479   -0.5841    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8738   -1.0791    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7215   -0.8965    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0563    0.0733    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6242    2.2581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    9.7152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    9.7152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    8.0652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    4.7652    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7041    3.0428    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  2  0  0  0  0
  6  4  1  0  0  0  0
 11  1  1  0  0  0  0
 11  7  2  0  0  0  0
 12  2  1  0  0  0  0
 13  3  1  0  0  0  0
 13  8  2  0  0  0  0
 14  4  2  0  0  0  0
 14  7  1  0  0  0  0
 15  5  1  0  0  0  0
 16  8  1  0  0  0  0
 16 15  2  0  0  0  0
 17  6  2  0  0  0  0
 17 11  1  0  0  0  0
 18 10  1  0  0  0  0
 18 12  2  0  0  0  0
 19  9  1  0  0  0  0
 20 13  1  0  0  0  0
 21 15  1  0  0  0  0
 22 16  1  0  0  0  0
 23 21  1  0  0  0  0
 24 21  1  0  0  0  0
 25 21  1  0  0  0  0
 26 12  1  0  0  0  0
 26 20  2  0  0  0  0
 27 19  2  0  0  0  0
 28 19  1  0  0  0  0
 29  9  1  0  0  0  0
 29 17  1  0  0  0  0
 30 10  1  0  0  0  0
 30 14  1  0  0  0  0
 31 18  1  0  0  0  0
 31 20  1  0  0  0  0
M  END

HMDB0252987
     RDKit          3D
{4-[({2-[3-Fluoro-4-(Trifluoromethyl)phenyl]-4-Methyl-1,3-Thiazol-5-Yl}methyl...
 48 50  0  0  0  0  0  0  0  0999 V2000
    4.8093    0.8416   -3.3047 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5218    0.5151   -1.8722 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3270    0.9955   -1.3502 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0059    0.6947   -0.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4174    1.2600    0.6179 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1545    0.0249    0.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2353    0.2815    0.6599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5365    0.7512   -0.3252 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8556    0.4102    0.7094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3123    0.4634    0.5293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8462    0.7048   -0.7175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2203    0.7267   -0.9552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0351    0.5010    0.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5336    0.5067   -0.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8313    0.8280   -1.4004 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1353    1.4044    0.7418 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0068   -0.7894    0.1279 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5366    0.2616    1.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4041    0.0613    2.3762 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1440    0.2433    1.5653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1943   -0.0560    1.7944 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9296   -0.1263    1.7893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0903   -0.4749    3.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8897   -0.0613    0.6534 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0976   -0.5678    0.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4184   -0.2461   -1.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6002   -0.6890   -1.7588 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5385   -1.4645   -1.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0392   -0.7377    0.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7842    0.4751    0.2578 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8199   -1.3489    1.0384 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9725    0.6086   -3.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0399    1.9137   -3.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6760    0.2289   -3.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6527    1.5824   -1.9247 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0538    0.2483   -0.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5228   -1.0088    0.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2406    0.8727   -1.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6378    0.9411   -1.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7131    0.0520    2.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2437   -1.0678    2.7055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8325    0.5125    3.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7140   -0.9659    3.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6922   -0.3031    1.6835 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7546   -1.1498    0.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2008   -2.4833   -0.7606 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4324   -1.6994   -1.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8073   -1.3490    1.0596 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  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
 13 18  1  0
 18 19  1  0
 18 20  2  0
  9 21  2  0
 21 22  1  0
 22 23  1  0
  4 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 26  2  1  0
 22  7  2  0
 20 10  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  6 36  1  0
  6 37  1  0
 11 38  1  0
 12 39  1  0
 20 40  1  0
 23 41  1  0
 23 42  1  0
 23 43  1  0
 24 44  1  0
 25 45  1  0
 28 46  1  0
 28 47  1  0
 31 48  1  0
M  END


  Mrv0541 05041404552D          

 31 33  0  0  0  0            999 V2000
   -2.7512    7.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5846    3.2977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7546    1.6769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2395    1.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    6.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5986    0.8370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    8.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    6.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3693    3.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9341    1.5907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9040    0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0835    0.1696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    7.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    9.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4492    2.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3889   -0.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7479   -0.5841    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8738   -1.0791    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7215   -0.8965    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0563    0.0733    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6242    2.2581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    9.7152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    9.7152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    8.0652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    4.7652    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7041    3.0428    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  2  0  0  0  0
  6  4  1  0  0  0  0
 11  1  1  0  0  0  0
 11  7  2  0  0  0  0
 12  2  1  0  0  0  0
 13  3  1  0  0  0  0
 13  8  2  0  0  0  0
 14  4  2  0  0  0  0
 14  7  1  0  0  0  0
 15  5  1  0  0  0  0
 16  8  1  0  0  0  0
 16 15  2  0  0  0  0
 17  6  2  0  0  0  0
 17 11  1  0  0  0  0
 18 10  1  0  0  0  0
 18 12  2  0  0  0  0
 19  9  1  0  0  0  0
 20 13  1  0  0  0  0
 21 15  1  0  0  0  0
 22 16  1  0  0  0  0
 23 21  1  0  0  0  0
 24 21  1  0  0  0  0
 25 21  1  0  0  0  0
 26 12  1  0  0  0  0
 26 20  2  0  0  0  0
 27 19  2  0  0  0  0
 28 19  1  0  0  0  0
 29  9  1  0  0  0  0
 29 17  1  0  0  0  0
 30 10  1  0  0  0  0
 30 14  1  0  0  0  0
 31 18  1  0  0  0  0
 31 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252987

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=C(CSC2=CC=C(OCC(O)=O)C(C)=C2)SC(=N1)C1=CC(F)=C(C=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C21H17F4NO3S2/c1-11-7-14(4-6-17(11)29-9-19(27)28)30-10-18-12(2)26-20(31-18)13-3-5-15(16(22)8-13)21(23,24)25/h3-8H,9-10H2,1-2H3,(H,27,28)

> <INCHI_KEY>
HWVNEWGKWRGSRK-UHFFFAOYSA-N

> <FORMULA>
C21H17F4NO3S2

> <MOLECULAR_WEIGHT>
471.488

> <EXACT_MASS>
471.058597615

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
45.30252135196628

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{4-[({2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl}methyl)sulfanyl]-2-methylphenoxy}acetic acid

> <ALOGPS_LOGP>
5.54

> <JCHEM_LOGP>
5.847044469329414

> <ALOGPS_LOGS>
-6.02

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5008320257021173

> <JCHEM_PKA_STRONGEST_BASIC>
2.0869399974500986

> <JCHEM_POLAR_SURFACE_AREA>
59.42

> <JCHEM_REFRACTIVITY>
122.0974

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.46e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[({2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl}methyl)sulfanyl]-2-methylphenoxyacetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252987
     RDKit          3D
{4-[({2-[3-Fluoro-4-(Trifluoromethyl)phenyl]-4-Methyl-1,3-Thiazol-5-Yl}methyl...
 48 50  0  0  0  0  0  0  0  0999 V2000
    4.8093    0.8416   -3.3047 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5218    0.5151   -1.8722 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3270    0.9955   -1.3502 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0059    0.6947   -0.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4174    1.2600    0.6179 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1545    0.0249    0.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2353    0.2815    0.6599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5365    0.7512   -0.3252 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8556    0.4102    0.7094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3123    0.4634    0.5293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8462    0.7048   -0.7175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2203    0.7267   -0.9552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0351    0.5010    0.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5336    0.5067   -0.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8313    0.8280   -1.4004 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1353    1.4044    0.7418 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0068   -0.7894    0.1279 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5366    0.2616    1.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4041    0.0613    2.3762 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1440    0.2433    1.5653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1943   -0.0560    1.7944 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9296   -0.1263    1.7893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0903   -0.4749    3.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8897   -0.0613    0.6534 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0976   -0.5678    0.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4184   -0.2461   -1.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6002   -0.6890   -1.7588 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5385   -1.4645   -1.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0392   -0.7377    0.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7842    0.4751    0.2578 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8199   -1.3489    1.0384 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9725    0.6086   -3.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0399    1.9137   -3.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6760    0.2289   -3.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6527    1.5824   -1.9247 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0538    0.2483   -0.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5228   -1.0088    0.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2406    0.8727   -1.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6378    0.9411   -1.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7131    0.0520    2.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2437   -1.0678    2.7055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8325    0.5125    3.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7140   -0.9659    3.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6922   -0.3031    1.6835 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7546   -1.1498    0.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2008   -2.4833   -0.7606 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4324   -1.6994   -1.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8073   -1.3490    1.0596 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  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
 13 18  1  0
 18 19  1  0
 18 20  2  0
  9 21  2  0
 21 22  1  0
 22 23  1  0
  4 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 26  2  1  0
 22  7  2  0
 20 10  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  6 36  1  0
  6 37  1  0
 11 38  1  0
 12 39  1  0
 20 40  1  0
 23 41  1  0
 23 42  1  0
 23 43  1  0
 24 44  1  0
 25 45  1  0
 28 46  1  0
 28 47  1  0
 31 48  1  0
M  END

HEADER    PROTEIN                                 04-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-MAY-14         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   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   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   22  F   UNK     0       0.000   0.000   0.000  0.00  0.00           F+0
HETATM   23  F   UNK     0       0.000   0.000   0.000  0.00  0.00           F+0
HETATM   24  F   UNK     0       0.000   0.000   0.000  0.00  0.00           F+0
HETATM   25  F   UNK     0       0.000   0.000   0.000  0.00  0.00           F+0
HETATM   26  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   27  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   30  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
HETATM   31  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
CONECT    1   11                                                            
CONECT    2   12                                                            
CONECT    3    5   13                                                       
CONECT    4    6   14                                                       
CONECT    5    3   15                                                       
CONECT    6    4   17                                                       
CONECT    7   11   14                                                       
CONECT    8   13   16                                                       
CONECT    9   19   29                                                       
CONECT   10   18   30                                                       
CONECT   11    1    7   17                                                  
CONECT   12    2   18   26                                                  
CONECT   13    3    8   20                                                  
CONECT   14    4    7   30                                                  
CONECT   15    5   16   21                                                  
CONECT   16    8   15   22                                                  
CONECT   17    6   11   29                                                  
CONECT   18   10   12   31                                                  
CONECT   19    9   27   28                                                  
CONECT   20   13   26   31                                                  
CONECT   21   15   23   24   25                                             
CONECT   22   16                                                            
CONECT   23   21                                                            
CONECT   24   21                                                            
CONECT   25   21                                                            
CONECT   26   12   20                                                       
CONECT   27   19                                                            
CONECT   28   19                                                            
CONECT   29    9   17                                                       
CONECT   30   10   14                                                       
CONECT   31   18   20                                                       
MASTER        0    0    0    0    0    0    0    0   31    0   66    0
END

COMPND    HMDB0252987
HETATM    1  C1  UNL     1       4.809   0.842  -3.305  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.522   0.515  -1.872  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.327   0.995  -1.350  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.006   0.695  -0.034  1.00  0.00           C  
HETATM    5  S1  UNL     1       1.417   1.260   0.618  1.00  0.00           S  
HETATM    6  C5  UNL     1       0.155   0.025   0.271  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.235   0.281   0.660  1.00  0.00           C  
HETATM    8  S2  UNL     1      -2.537   0.751  -0.325  1.00  0.00           S  
HETATM    9  C7  UNL     1      -3.856   0.410   0.709  1.00  0.00           C  
HETATM   10  C8  UNL     1      -5.312   0.463   0.529  1.00  0.00           C  
HETATM   11  C9  UNL     1      -5.846   0.705  -0.718  1.00  0.00           C  
HETATM   12  C10 UNL     1      -7.220   0.727  -0.955  1.00  0.00           C  
HETATM   13  C11 UNL     1      -8.035   0.501   0.091  1.00  0.00           C  
HETATM   14  C12 UNL     1      -9.534   0.507  -0.105  1.00  0.00           C  
HETATM   15  F1  UNL     1      -9.831   0.828  -1.400  1.00  0.00           F  
HETATM   16  F2  UNL     1     -10.135   1.404   0.742  1.00  0.00           F  
HETATM   17  F3  UNL     1     -10.007  -0.789   0.128  1.00  0.00           F  
HETATM   18  C13 UNL     1      -7.537   0.262   1.355  1.00  0.00           C  
HETATM   19  F4  UNL     1      -8.404   0.061   2.376  1.00  0.00           F  
HETATM   20  C14 UNL     1      -6.144   0.243   1.565  1.00  0.00           C  
HETATM   21  N1  UNL     1      -3.194  -0.056   1.794  1.00  0.00           N  
HETATM   22  C15 UNL     1      -1.930  -0.126   1.789  1.00  0.00           C  
HETATM   23  C16 UNL     1      -1.090  -0.475   3.017  1.00  0.00           C  
HETATM   24  C17 UNL     1       3.890  -0.061   0.653  1.00  0.00           C  
HETATM   25  C18 UNL     1       5.098  -0.568   0.167  1.00  0.00           C  
HETATM   26  C19 UNL     1       5.418  -0.246  -1.182  1.00  0.00           C  
HETATM   27  O1  UNL     1       6.600  -0.689  -1.759  1.00  0.00           O  
HETATM   28  C20 UNL     1       7.539  -1.464  -1.071  1.00  0.00           C  
HETATM   29  C21 UNL     1       8.039  -0.738   0.076  1.00  0.00           C  
HETATM   30  O2  UNL     1       7.784   0.475   0.258  1.00  0.00           O  
HETATM   31  O3  UNL     1       8.820  -1.349   1.038  1.00  0.00           O  
HETATM   32  H1  UNL     1       3.973   0.609  -3.973  1.00  0.00           H  
HETATM   33  H2  UNL     1       5.040   1.914  -3.426  1.00  0.00           H  
HETATM   34  H3  UNL     1       5.676   0.229  -3.679  1.00  0.00           H  
HETATM   35  H4  UNL     1       2.653   1.582  -1.925  1.00  0.00           H  
HETATM   36  H5  UNL     1       0.054   0.248  -0.961  1.00  0.00           H  
HETATM   37  H6  UNL     1       0.523  -1.009   0.195  1.00  0.00           H  
HETATM   38  H7  UNL     1      -5.241   0.873  -1.567  1.00  0.00           H  
HETATM   39  H8  UNL     1      -7.638   0.941  -1.953  1.00  0.00           H  
HETATM   40  H9  UNL     1      -5.713   0.052   2.541  1.00  0.00           H  
HETATM   41  H10 UNL     1      -0.244  -1.068   2.705  1.00  0.00           H  
HETATM   42  H11 UNL     1      -0.832   0.513   3.508  1.00  0.00           H  
HETATM   43  H12 UNL     1      -1.714  -0.966   3.790  1.00  0.00           H  
HETATM   44  H13 UNL     1       3.692  -0.303   1.684  1.00  0.00           H  
HETATM   45  H14 UNL     1       5.755  -1.150   0.738  1.00  0.00           H  
HETATM   46  H15 UNL     1       7.201  -2.483  -0.761  1.00  0.00           H  
HETATM   47  H16 UNL     1       8.432  -1.699  -1.738  1.00  0.00           H  
HETATM   48  H17 UNL     1       9.807  -1.349   1.060  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3    3   26
CONECT    3    4   35
CONECT    4    5   24   24
CONECT    5    6
CONECT    6    7   36   37
CONECT    7    8   22   22
CONECT    8    9
CONECT    9   10   21   21
CONECT   10   11   11   20
CONECT   11   12   38
CONECT   12   13   13   39
CONECT   13   14   18
CONECT   14   15   16   17
CONECT   18   19   20   20
CONECT   20   40
CONECT   21   22
CONECT   22   23
CONECT   23   41   42   43
CONECT   24   25   44
CONECT   25   26   26   45
CONECT   26   27
CONECT   27   28
CONECT   28   29   46   47
CONECT   29   30   30   31
CONECT   31   48
END

HMDB0252987
     RDKit          3D
{4-[({2-[3-Fluoro-4-(Trifluoromethyl)phenyl]-4-Methyl-1,3-Thiazol-5-Yl}methyl...
 48 50  0  0  0  0  0  0  0  0999 V2000
    4.8093    0.8416   -3.3047 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5218    0.5151   -1.8722 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3270    0.9955   -1.3502 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0059    0.6947   -0.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4174    1.2600    0.6179 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1545    0.0249    0.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2353    0.2815    0.6599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5365    0.7512   -0.3252 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8556    0.4102    0.7094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3123    0.4634    0.5293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8462    0.7048   -0.7175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2203    0.7267   -0.9552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0351    0.5010    0.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5336    0.5067   -0.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8313    0.8280   -1.4004 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1353    1.4044    0.7418 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0068   -0.7894    0.1279 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5366    0.2616    1.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4041    0.0613    2.3762 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1440    0.2433    1.5653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1943   -0.0560    1.7944 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9296   -0.1263    1.7893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0903   -0.4749    3.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8897   -0.0613    0.6534 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0976   -0.5678    0.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4184   -0.2461   -1.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6002   -0.6890   -1.7588 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5385   -1.4645   -1.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0392   -0.7377    0.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7842    0.4751    0.2578 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8199   -1.3489    1.0384 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9725    0.6086   -3.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0399    1.9137   -3.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6760    0.2289   -3.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6527    1.5824   -1.9247 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0538    0.2483   -0.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5228   -1.0088    0.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2406    0.8727   -1.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6378    0.9411   -1.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7131    0.0520    2.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2437   -1.0678    2.7055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8325    0.5125    3.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7140   -0.9659    3.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6922   -0.3031    1.6835 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7546   -1.1498    0.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2008   -2.4833   -0.7606 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4324   -1.6994   -1.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8073   -1.3490    1.0596 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  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
 13 18  1  0
 18 19  1  0
 18 20  2  0
  9 21  2  0
 21 22  1  0
 22 23  1  0
  4 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 26  2  1  0
 22  7  2  0
 20 10  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  6 36  1  0
  6 37  1  0
 11 38  1  0
 12 39  1  0
 20 40  1  0
 23 41  1  0
 23 42  1  0
 23 43  1  0
 24 44  1  0
 25 45  1  0
 28 46  1  0
 28 47  1  0
 31 48  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-{4-[({2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl}methyl)sulfanyl]-2-methylphenoxy}acetate	Generator
2-{4-[({2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl}methyl)sulphanyl]-2-methylphenoxy}acetate	Generator
2-{4-[({2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl}methyl)sulphanyl]-2-methylphenoxy}acetic acid	Generator

Chemical Formula

C₂₁H₁₇F₄NO₃S₂

Average Molecular Weight

471.488

Monoisotopic Molecular Weight

471.058597615

IUPAC Name

2-{4-[({2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl}methyl)sulfanyl]-2-methylphenoxy}acetic acid

Traditional Name

4-[({2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl}methyl)sulfanyl]-2-methylphenoxyacetic acid

CAS Registry Number

Not Available

SMILES

CC1=C(CSC2=CC=C(OCC(O)=O)C(C)=C2)SC(=N1)C1=CC(F)=C(C=C1)C(F)(F)F

InChI Identifier

InChI=1S/C21H17F4NO3S2/c1-11-7-14(4-6-17(11)29-9-19(27)28)30-10-18-12(2)26-20(31-18)13-3-5-15(16(22)8-13)21(23,24)25/h3-8H,9-10H2,1-2H3,(H,27,28)

InChI Key

HWVNEWGKWRGSRK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenoxyacetic acid derivatives. Phenoxyacetic acid derivatives are compounds containing an anisole where the methane group is linked to an acetic acid or a derivative.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenoxyacetic acid derivatives

Direct Parent

Phenoxyacetic acid derivatives

Alternative Parents

Substituents

Phenoxyacetate
Trifluoromethylbenzene
2,4,5-trisubstituted 1,3-thiazole
Phenoxy compound
Aryl thioether
Thiophenol ether
Phenol ether
Alkyl aryl ether
Toluene
Fluorobenzene
Halobenzene
Alkylarylthioether
Aryl fluoride
Aryl halide
Thiazole
Azole
Heteroaromatic compound
Carboxylic acid derivative
Carboxylic acid
Ether
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Sulfenyl compound
Thioether
Alkyl halide
Alkyl fluoride
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Organopnictogen compound
Organohalogen compound
Organofluoride
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Organic oxide
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

monocarboxylic acid (CHEBI:79991 )

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	5.54	ALOGPS
logP	5.85	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	3.5	ChemAxon
pKa (Strongest Basic)	2.09	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	59.42 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	122.1 m³·mol⁻¹	ChemAxon
Polarizability	45.3 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	199.951	30932474
DeepCCS	[M-H]-	197.593	30932474
DeepCCS	[M-2H]-	230.584	30932474
DeepCCS	[M+Na]+	206.29	30932474
AllCCS	[M+H]+	203.3	32859911
AllCCS	[M+H-H2O]+	201.3	32859911
AllCCS	[M+NH4]+	205.2	32859911
AllCCS	[M+Na]+	205.7	32859911
AllCCS	[M-H]-	181.0	32859911
AllCCS	[M+Na-2H]-	180.2	32859911
AllCCS	[M+HCOO]-	179.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
{4-[({2-[3-Fluoro-4-(Trifluoromethyl)phenyl]-4-Methyl-1,3-Thiazol-5-Yl}methyl)sulfanyl]-2-Methylphenoxy}acetic Acid	CC1=C(CSC2=CC=C(OCC(O)=O)C(C)=C2)SC(=N1)C1=CC(F)=C(C=C1)C(F)(F)F	3610.9	Standard polar	33892256
{4-[({2-[3-Fluoro-4-(Trifluoromethyl)phenyl]-4-Methyl-1,3-Thiazol-5-Yl}methyl)sulfanyl]-2-Methylphenoxy}acetic Acid	CC1=C(CSC2=CC=C(OCC(O)=O)C(C)=C2)SC(=N1)C1=CC(F)=C(C=C1)C(F)(F)F	3314.8	Standard non polar	33892256
{4-[({2-[3-Fluoro-4-(Trifluoromethyl)phenyl]-4-Methyl-1,3-Thiazol-5-Yl}methyl)sulfanyl]-2-Methylphenoxy}acetic Acid	CC1=C(CSC2=CC=C(OCC(O)=O)C(C)=C2)SC(=N1)C1=CC(F)=C(C=C1)C(F)(F)F	3238.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - {4-[({2-[3-Fluoro-4-(Trifluoromethyl)phenyl]-4-Methyl-1,3-Thiazol-5-Yl}methyl)sulfanyl]-2-Methylphenoxy}acetic Acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fdo-6291800000-1bcc5406ab929e546ad7	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - {4-[({2-[3-Fluoro-4-(Trifluoromethyl)phenyl]-4-Methyl-1,3-Thiazol-5-Yl}methyl)sulfanyl]-2-Methylphenoxy}acetic Acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - {4-[({2-[3-Fluoro-4-(Trifluoromethyl)phenyl]-4-Methyl-1,3-Thiazol-5-Yl}methyl)sulfanyl]-2-Methylphenoxy}acetic Acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - {4-[({2-[3-Fluoro-4-(Trifluoromethyl)phenyl]-4-Methyl-1,3-Thiazol-5-Yl}methyl)sulfanyl]-2-Methylphenoxy}acetic Acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - {4-[({2-[3-Fluoro-4-(Trifluoromethyl)phenyl]-4-Methyl-1,3-Thiazol-5-Yl}methyl)sulfanyl]-2-Methylphenoxy}acetic Acid 15V, Negative-QTOF	splash10-01p9-0900800000-3e9b495ca04c300cc0f2	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - {4-[({2-[3-Fluoro-4-(Trifluoromethyl)phenyl]-4-Methyl-1,3-Thiazol-5-Yl}methyl)sulfanyl]-2-Methylphenoxy}acetic Acid 30V, Negative-QTOF	splash10-000i-0900000000-3309c84322978be6309a	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - {4-[({2-[3-Fluoro-4-(Trifluoromethyl)phenyl]-4-Methyl-1,3-Thiazol-5-Yl}methyl)sulfanyl]-2-Methylphenoxy}acetic Acid 90V, Positive-QTOF	splash10-00dr-9150000000-396d2ea24ce377779734	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - {4-[({2-[3-Fluoro-4-(Trifluoromethyl)phenyl]-4-Methyl-1,3-Thiazol-5-Yl}methyl)sulfanyl]-2-Methylphenoxy}acetic Acid 75V, Positive-QTOF	splash10-00di-6190000000-db61dfc30cfa898c199d	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - {4-[({2-[3-Fluoro-4-(Trifluoromethyl)phenyl]-4-Methyl-1,3-Thiazol-5-Yl}methyl)sulfanyl]-2-Methylphenoxy}acetic Acid 15V, Positive-QTOF	splash10-00di-0000900000-ab9db19d55214ea0d978	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - {4-[({2-[3-Fluoro-4-(Trifluoromethyl)phenyl]-4-Methyl-1,3-Thiazol-5-Yl}methyl)sulfanyl]-2-Methylphenoxy}acetic Acid 30V, Positive-QTOF	splash10-004i-0090200000-fa2f1029457e7db8dcad	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - {4-[({2-[3-Fluoro-4-(Trifluoromethyl)phenyl]-4-Methyl-1,3-Thiazol-5-Yl}methyl)sulfanyl]-2-Methylphenoxy}acetic Acid 60V, Positive-QTOF	splash10-05di-2090000000-c6d6fd1365a3b7402693	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - {4-[({2-[3-Fluoro-4-(Trifluoromethyl)phenyl]-4-Methyl-1,3-Thiazol-5-Yl}methyl)sulfanyl]-2-Methylphenoxy}acetic Acid 45V, Positive-QTOF	splash10-004i-0090000000-264a6a7f4d6a85429db3	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - {4-[({2-[3-Fluoro-4-(Trifluoromethyl)phenyl]-4-Methyl-1,3-Thiazol-5-Yl}methyl)sulfanyl]-2-Methylphenoxy}acetic Acid 90V, Negative-QTOF	splash10-000i-0900000000-a18e3a4d205afb62ab27	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - {4-[({2-[3-Fluoro-4-(Trifluoromethyl)phenyl]-4-Methyl-1,3-Thiazol-5-Yl}methyl)sulfanyl]-2-Methylphenoxy}acetic Acid 75V, Negative-QTOF	splash10-000i-0900000000-6a47e9c4aaf4b98118ab	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - {4-[({2-[3-Fluoro-4-(Trifluoromethyl)phenyl]-4-Methyl-1,3-Thiazol-5-Yl}methyl)sulfanyl]-2-Methylphenoxy}acetic Acid 60V, Negative-QTOF	splash10-000i-0900000000-936fb5362dbc3b826a8f	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - {4-[({2-[3-Fluoro-4-(Trifluoromethyl)phenyl]-4-Methyl-1,3-Thiazol-5-Yl}methyl)sulfanyl]-2-Methylphenoxy}acetic Acid 45V, Negative-QTOF	splash10-000i-0900000000-e1cf2fc79901e784c51e	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - {4-[({2-[3-Fluoro-4-(Trifluoromethyl)phenyl]-4-Methyl-1,3-Thiazol-5-Yl}methyl)sulfanyl]-2-Methylphenoxy}acetic Acid 75V, Positive-QTOF	splash10-00di-6190000000-746aecfd30370b2c5ef7	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - {4-[({2-[3-Fluoro-4-(Trifluoromethyl)phenyl]-4-Methyl-1,3-Thiazol-5-Yl}methyl)sulfanyl]-2-Methylphenoxy}acetic Acid 10V, Positive-QTOF	splash10-00di-0431900000-e72cc66059aa568762dd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - {4-[({2-[3-Fluoro-4-(Trifluoromethyl)phenyl]-4-Methyl-1,3-Thiazol-5-Yl}methyl)sulfanyl]-2-Methylphenoxy}acetic Acid 20V, Positive-QTOF	splash10-05fr-0569800000-5041d23af7041b68ac86	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - {4-[({2-[3-Fluoro-4-(Trifluoromethyl)phenyl]-4-Methyl-1,3-Thiazol-5-Yl}methyl)sulfanyl]-2-Methylphenoxy}acetic Acid 40V, Positive-QTOF	splash10-007c-1943000000-efe2eb35ef649f025b93	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - {4-[({2-[3-Fluoro-4-(Trifluoromethyl)phenyl]-4-Methyl-1,3-Thiazol-5-Yl}methyl)sulfanyl]-2-Methylphenoxy}acetic Acid 10V, Negative-QTOF	splash10-006t-0920300000-bc867579db61c4e850d1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - {4-[({2-[3-Fluoro-4-(Trifluoromethyl)phenyl]-4-Methyl-1,3-Thiazol-5-Yl}methyl)sulfanyl]-2-Methylphenoxy}acetic Acid 20V, Negative-QTOF	splash10-000j-0900000000-b9f87fd3335e29921580	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - {4-[({2-[3-Fluoro-4-(Trifluoromethyl)phenyl]-4-Methyl-1,3-Thiazol-5-Yl}methyl)sulfanyl]-2-Methylphenoxy}acetic Acid 40V, Negative-QTOF	splash10-000i-2930000000-f4fe5430902c13ac70d7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - {4-[({2-[3-Fluoro-4-(Trifluoromethyl)phenyl]-4-Methyl-1,3-Thiazol-5-Yl}methyl)sulfanyl]-2-Methylphenoxy}acetic Acid 10V, Positive-QTOF	splash10-0fk9-0200900000-52a1c1b7030ba30f963f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - {4-[({2-[3-Fluoro-4-(Trifluoromethyl)phenyl]-4-Methyl-1,3-Thiazol-5-Yl}methyl)sulfanyl]-2-Methylphenoxy}acetic Acid 20V, Positive-QTOF	splash10-00fr-0034900000-d8d776b4a6d9982499e6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - {4-[({2-[3-Fluoro-4-(Trifluoromethyl)phenyl]-4-Methyl-1,3-Thiazol-5-Yl}methyl)sulfanyl]-2-Methylphenoxy}acetic Acid 40V, Positive-QTOF	splash10-05fu-2294100000-cc1692801d14fe570c65	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - {4-[({2-[3-Fluoro-4-(Trifluoromethyl)phenyl]-4-Methyl-1,3-Thiazol-5-Yl}methyl)sulfanyl]-2-Methylphenoxy}acetic Acid 10V, Negative-QTOF	splash10-00di-0000900000-c8cc12aff789105e4341	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - {4-[({2-[3-Fluoro-4-(Trifluoromethyl)phenyl]-4-Methyl-1,3-Thiazol-5-Yl}methyl)sulfanyl]-2-Methylphenoxy}acetic Acid 20V, Negative-QTOF	splash10-0umi-2521900000-2ae6afe5fd3ff86c451e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - {4-[({2-[3-Fluoro-4-(Trifluoromethyl)phenyl]-4-Methyl-1,3-Thiazol-5-Yl}methyl)sulfanyl]-2-Methylphenoxy}acetic Acid 40V, Negative-QTOF	splash10-0uki-3922000000-80a812c2b3e0e8890d93	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

Not Available

KEGG Compound ID

C15625

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

GW0742

METLIN ID

Not Available

PubChem Compound

9934458

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 {4-[({2-[3-Fluoro-4-(Trifluoromethyl)phenyl]-4-Methyl-1,3-Thiazol-5-Yl}methyl)sulfanyl]-2-Methylphenoxy}acetic Acid (HMDB0252987)

MOL for HMDB0252987 ({4-[({2-[3-Fluoro-4-(Trifluoromethyl)phenyl]-4-Methyl-1,3-Thiazol-5-Yl}methyl)sulfanyl]-2-Methylphenoxy}acetic Acid)

3D MOL for HMDB0252987 ({4-[({2-[3-Fluoro-4-(Trifluoromethyl)phenyl]-4-Methyl-1,3-Thiazol-5-Yl}methyl)sulfanyl]-2-Methylphenoxy}acetic Acid)

3D SDF for HMDB0252987 ({4-[({2-[3-Fluoro-4-(Trifluoromethyl)phenyl]-4-Methyl-1,3-Thiazol-5-Yl}methyl)sulfanyl]-2-Methylphenoxy}acetic Acid)

3D-SDF for HMDB0252987 ({4-[({2-[3-Fluoro-4-(Trifluoromethyl)phenyl]-4-Methyl-1,3-Thiazol-5-Yl}methyl)sulfanyl]-2-Methylphenoxy}acetic Acid)

PDB for HMDB0252987 ({4-[({2-[3-Fluoro-4-(Trifluoromethyl)phenyl]-4-Methyl-1,3-Thiazol-5-Yl}methyl)sulfanyl]-2-Methylphenoxy}acetic Acid)

3D PDB for HMDB0252987 ({4-[({2-[3-Fluoro-4-(Trifluoromethyl)phenyl]-4-Methyl-1,3-Thiazol-5-Yl}methyl)sulfanyl]-2-Methylphenoxy}acetic Acid)

SMILES for HMDB0252987 ({4-[({2-[3-Fluoro-4-(Trifluoromethyl)phenyl]-4-Methyl-1,3-Thiazol-5-Yl}methyl)sulfanyl]-2-Methylphenoxy}acetic Acid)

INCHI for HMDB0252987 ({4-[({2-[3-Fluoro-4-(Trifluoromethyl)phenyl]-4-Methyl-1,3-Thiazol-5-Yl}methyl)sulfanyl]-2-Methylphenoxy}acetic Acid)

Structure for HMDB0252987 ({4-[({2-[3-Fluoro-4-(Trifluoromethyl)phenyl]-4-Methyl-1,3-Thiazol-5-Yl}methyl)sulfanyl]-2-Methylphenoxy}acetic Acid)

3D Structure for HMDB0252987 ({4-[({2-[3-Fluoro-4-(Trifluoromethyl)phenyl]-4-Methyl-1,3-Thiazol-5-Yl}methyl)sulfanyl]-2-Methylphenoxy}acetic Acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra