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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 07:21:59 UTC

Update Date

2021-09-26 23:01:48 UTC

HMDB ID

HMDB0250362

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Cloquintocet-mexyl

Description

heptan-2-yl [(5-chloroquinolin-8-yl)oxy]acetate, also known as 1-methylhexyl 2-[(5-chloro-8-quinolinyl)oxy]acetic acid, 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. Based on a literature review very few articles have been published on heptan-2-yl [(5-chloroquinolin-8-yl)oxy]acetate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Cloquintocet-mexyl is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Cloquintocet-mexyl 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

HMDB0250362
     RDKit          3D
Cloquintocet-mexyl
 45 46  0  0  0  0  0  0  0  0999 V2000
   -2.7439   -1.0426    2.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5530    0.1652    1.8422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2429    0.3911    0.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6780   -0.8716   -0.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4810   -0.8000   -1.8145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0629   -0.6424   -2.2314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1294   -0.6083   -3.8074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4388    0.5696   -1.8984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0834    0.5032   -1.4989 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4904   -0.6061   -1.4599 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5770    1.7617   -1.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8932    1.5822   -0.7232 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2854    0.8554    0.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4147    0.2228    1.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8510   -0.4905    2.3520 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2054   -0.5685    2.6109 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7859   -1.4613    3.9985 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1231    0.0514    1.7862 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4772   -0.0342    2.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3917    0.5848    1.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8868    1.2777    0.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5620    1.3435   -0.0895 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6486    0.7489    0.6991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3253   -1.9838    2.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7882   -1.1229    1.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4938   -0.8961    3.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6466   -0.0055    1.9349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2233    1.0832    2.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1481    0.5177    0.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7942    1.2794    0.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1170   -1.7574    0.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7917   -1.0452   -0.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0893    0.1123   -2.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9681   -1.6689   -2.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4002   -1.5019   -2.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7126   -1.4686   -4.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0919   -0.6262   -4.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5760    0.3571   -4.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5767    2.4982   -1.9829 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0391    2.2920   -0.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3504    0.2698    1.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1059   -0.9791    2.9996 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8514   -0.5901    2.9215 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4555    0.5386    1.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6084    1.7654   -0.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 13  1  0
 23 18  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  7 38  1  0
 11 39  1  0
 11 40  1  0
 14 41  1  0
 15 42  1  0
 19 43  1  0
 20 44  1  0
 21 45  1  0
M  END


  Mrv1572004221604122D          

 23 24  0  0  0  0            999 V2000
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 10  9  2  0  0  0  0
 11  6  1  0  0  0  0
 13  2  1  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 15  9  1  0  0  0  0
 15 14  2  0  0  0  0
 16 10  1  0  0  0  0
 17 12  1  0  0  0  0
 18 14  1  0  0  0  0
 18 16  2  0  0  0  0
 19 15  1  0  0  0  0
 20 11  2  0  0  0  0
 20 18  1  0  0  0  0
 21 17  2  0  0  0  0
 22 12  1  0  0  0  0
 22 16  1  0  0  0  0
 23 13  1  0  0  0  0
 23 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250362

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCC(C)OC(=O)COC1=C2N=CC=CC2=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H22ClNO3/c1-3-4-5-7-13(2)23-17(21)12-22-16-10-9-15(19)14-8-6-11-20-18(14)16/h6,8-11,13H,3-5,7,12H2,1-2H3

> <INCHI_KEY>
COYBRKAVBMYYSF-UHFFFAOYSA-N

> <FORMULA>
C18H22ClNO3

> <MOLECULAR_WEIGHT>
335.83

> <EXACT_MASS>
335.1288213

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
36.12231592508408

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
heptan-2-yl 2-[(5-chloroquinolin-8-yl)oxy]acetate

> <ALOGPS_LOGP>
5.41

> <JCHEM_LOGP>
4.830762615666667

> <ALOGPS_LOGS>
-5.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.0331252982384327

> <JCHEM_POLAR_SURFACE_AREA>
48.42

> <JCHEM_REFRACTIVITY>
89.5954

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.29e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cloquintocet-mexyl

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250362
     RDKit          3D
Cloquintocet-mexyl
 45 46  0  0  0  0  0  0  0  0999 V2000
   -2.7439   -1.0426    2.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5530    0.1652    1.8422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2429    0.3911    0.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6780   -0.8716   -0.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4810   -0.8000   -1.8145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0629   -0.6424   -2.2314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1294   -0.6083   -3.8074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4388    0.5696   -1.8984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0834    0.5032   -1.4989 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4904   -0.6061   -1.4599 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5770    1.7617   -1.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8932    1.5822   -0.7232 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2854    0.8554    0.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4147    0.2228    1.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8510   -0.4905    2.3520 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2054   -0.5685    2.6109 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7859   -1.4613    3.9985 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1231    0.0514    1.7862 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4772   -0.0342    2.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3917    0.5848    1.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8868    1.2777    0.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5620    1.3435   -0.0895 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6486    0.7489    0.6991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3253   -1.9838    2.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7882   -1.1229    1.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4938   -0.8961    3.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6466   -0.0055    1.9349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2233    1.0832    2.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1481    0.5177    0.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7942    1.2794    0.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1170   -1.7574    0.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7917   -1.0452   -0.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0893    0.1123   -2.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9681   -1.6689   -2.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4002   -1.5019   -2.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7126   -1.4686   -4.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0919   -0.6262   -4.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5760    0.3571   -4.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5767    2.4982   -1.9829 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0391    2.2920   -0.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3504    0.2698    1.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1059   -0.9791    2.9996 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8514   -0.5901    2.9215 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4555    0.5386    1.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6084    1.7654   -0.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 13  1  0
 23 18  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  7 38  1  0
 11 39  1  0
 11 40  1  0
 14 41  1  0
 15 42  1  0
 19 43  1  0
 20 44  1  0
 21 45  1  0
M  END

HEADER    PROTEIN                                 22-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-APR-16         0                                  
HETATM    1  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.670 -11.550   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      25.340 -11.550   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      25.340 -10.010   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      22.673  -6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      21.339  -7.700   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      24.006 -12.320   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      18.672  -9.240   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.670 -10.010   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      24.006  -9.240   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      24.006  -7.700   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      21.339  -9.240   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      17.338 -10.010   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      22.673 -10.010   0.000  0.00  0.00           C+0
HETATM   19 Cl   UNK     0      25.340  -6.930   0.000  0.00  0.00          Cl+0
HETATM   20  N   UNK     0      22.673 -11.550   0.000  0.00  0.00           N+0
HETATM   21  O   UNK     0      17.338 -11.550   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      20.005 -10.010   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      16.004  -9.240   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   13                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    7                                                       
CONECT    6    8   11                                                       
CONECT    7    5   13                                                       
CONECT    8    6   14                                                       
CONECT    9   10   15                                                       
CONECT   10    9   16                                                       
CONECT   11    6   20                                                       
CONECT   12   17   22                                                       
CONECT   13    2    7   23                                                  
CONECT   14    8   15   18                                                  
CONECT   15    9   14   19                                                  
CONECT   16   10   18   22                                                  
CONECT   17   12   21   23                                                  
CONECT   18   14   16   20                                                  
CONECT   19   15                                                            
CONECT   20   11   18                                                       
CONECT   21   17                                                            
CONECT   22   12   16                                                       
CONECT   23   13   17                                                       
MASTER        0    0    0    0    0    0    0    0   23    0   48    0
END

COMPND    HMDB0250362
HETATM    1  C1  UNL     1      -2.744  -1.043   2.261  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.553   0.165   1.842  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.243   0.391   0.339  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.678  -0.872  -0.343  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.481  -0.800  -1.814  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.063  -0.642  -2.231  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.129  -0.608  -3.807  1.00  0.00           C  
HETATM    8  O1  UNL     1      -1.439   0.570  -1.898  1.00  0.00           O  
HETATM    9  C8  UNL     1      -0.083   0.503  -1.499  1.00  0.00           C  
HETATM   10  O2  UNL     1       0.490  -0.606  -1.460  1.00  0.00           O  
HETATM   11  C9  UNL     1       0.577   1.762  -1.149  1.00  0.00           C  
HETATM   12  O3  UNL     1       1.893   1.582  -0.723  1.00  0.00           O  
HETATM   13  C10 UNL     1       2.285   0.855   0.397  1.00  0.00           C  
HETATM   14  C11 UNL     1       1.415   0.223   1.246  1.00  0.00           C  
HETATM   15  C12 UNL     1       1.851  -0.490   2.352  1.00  0.00           C  
HETATM   16  C13 UNL     1       3.205  -0.569   2.611  1.00  0.00           C  
HETATM   17 CL1  UNL     1       3.786  -1.461   3.999  1.00  0.00          CL  
HETATM   18  C14 UNL     1       4.123   0.051   1.786  1.00  0.00           C  
HETATM   19  C15 UNL     1       5.477  -0.034   2.055  1.00  0.00           C  
HETATM   20  C16 UNL     1       6.392   0.585   1.231  1.00  0.00           C  
HETATM   21  C17 UNL     1       5.887   1.278   0.147  1.00  0.00           C  
HETATM   22  N1  UNL     1       4.562   1.343  -0.090  1.00  0.00           N  
HETATM   23  C18 UNL     1       3.649   0.749   0.699  1.00  0.00           C  
HETATM   24  H1  UNL     1      -3.325  -1.984   2.102  1.00  0.00           H  
HETATM   25  H2  UNL     1      -1.788  -1.123   1.711  1.00  0.00           H  
HETATM   26  H3  UNL     1      -2.494  -0.896   3.333  1.00  0.00           H  
HETATM   27  H4  UNL     1      -4.647  -0.006   1.935  1.00  0.00           H  
HETATM   28  H5  UNL     1      -3.223   1.083   2.350  1.00  0.00           H  
HETATM   29  H6  UNL     1      -2.148   0.518   0.308  1.00  0.00           H  
HETATM   30  H7  UNL     1      -3.794   1.279   0.010  1.00  0.00           H  
HETATM   31  H8  UNL     1      -3.117  -1.757   0.053  1.00  0.00           H  
HETATM   32  H9  UNL     1      -4.792  -1.045  -0.191  1.00  0.00           H  
HETATM   33  H10 UNL     1      -4.089   0.112  -2.146  1.00  0.00           H  
HETATM   34  H11 UNL     1      -3.968  -1.669  -2.340  1.00  0.00           H  
HETATM   35  H12 UNL     1      -1.400  -1.502  -2.043  1.00  0.00           H  
HETATM   36  H13 UNL     1      -2.713  -1.469  -4.167  1.00  0.00           H  
HETATM   37  H14 UNL     1      -1.092  -0.626  -4.188  1.00  0.00           H  
HETATM   38  H15 UNL     1      -2.576   0.357  -4.098  1.00  0.00           H  
HETATM   39  H16 UNL     1       0.577   2.498  -1.983  1.00  0.00           H  
HETATM   40  H17 UNL     1       0.039   2.292  -0.310  1.00  0.00           H  
HETATM   41  H18 UNL     1       0.350   0.270   1.081  1.00  0.00           H  
HETATM   42  H19 UNL     1       1.106  -0.979   3.000  1.00  0.00           H  
HETATM   43  H20 UNL     1       5.851  -0.590   2.921  1.00  0.00           H  
HETATM   44  H21 UNL     1       7.456   0.539   1.411  1.00  0.00           H  
HETATM   45  H22 UNL     1       6.608   1.765  -0.503  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3   27   28
CONECT    3    4   29   30
CONECT    4    5   31   32
CONECT    5    6   33   34
CONECT    6    7    8   35
CONECT    7   36   37   38
CONECT    8    9
CONECT    9   10   10   11
CONECT   11   12   39   40
CONECT   12   13
CONECT   13   14   14   23
CONECT   14   15   41
CONECT   15   16   16   42
CONECT   16   17   18
CONECT   18   19   19   23
CONECT   19   20   43
CONECT   20   21   21   44
CONECT   21   22   45
CONECT   22   23   23
END

HMDB0250362
     RDKit          3D
Cloquintocet-mexyl
 45 46  0  0  0  0  0  0  0  0999 V2000
   -2.7439   -1.0426    2.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5530    0.1652    1.8422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2429    0.3911    0.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6780   -0.8716   -0.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4810   -0.8000   -1.8145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0629   -0.6424   -2.2314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1294   -0.6083   -3.8074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4388    0.5696   -1.8984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0834    0.5032   -1.4989 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4904   -0.6061   -1.4599 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5770    1.7617   -1.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8932    1.5822   -0.7232 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2854    0.8554    0.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4147    0.2228    1.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8510   -0.4905    2.3520 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2054   -0.5685    2.6109 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7859   -1.4613    3.9985 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1231    0.0514    1.7862 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4772   -0.0342    2.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3917    0.5848    1.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8868    1.2777    0.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5620    1.3435   -0.0895 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6486    0.7489    0.6991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3253   -1.9838    2.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7882   -1.1229    1.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4938   -0.8961    3.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6466   -0.0055    1.9349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2233    1.0832    2.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1481    0.5177    0.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7942    1.2794    0.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1170   -1.7574    0.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7917   -1.0452   -0.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0893    0.1123   -2.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9681   -1.6689   -2.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4002   -1.5019   -2.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7126   -1.4686   -4.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0919   -0.6262   -4.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5760    0.3571   -4.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5767    2.4982   -1.9829 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0391    2.2920   -0.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3504    0.2698    1.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1059   -0.9791    2.9996 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8514   -0.5901    2.9215 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4555    0.5386    1.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6084    1.7654   -0.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 13  1  0
 23 18  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  7 38  1  0
 11 39  1  0
 11 40  1  0
 14 41  1  0
 15 42  1  0
 19 43  1  0
 20 44  1  0
 21 45  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-Methylhexyl 2-[(5-chloro-8-quinolinyl)oxy]acetate	ChEBI
2-Heptyl 2-(5-chloro-8-quinolinyloxy)acetate	ChEBI
1-Methylhexyl 2-[(5-chloro-8-quinolinyl)oxy]acetic acid	Generator
2-Heptyl 2-(5-chloro-8-quinolinyloxy)acetic acid	Generator
Heptan-2-yl [(5-chloroquinolin-8-yl)oxy]acetic acid	Generator
Cloquintocet-mexyl	MeSH

Chemical Formula

C₁₈H₂₂ClNO₃

Average Molecular Weight

335.83

Monoisotopic Molecular Weight

335.1288213

IUPAC Name

heptan-2-yl 2-[(5-chloroquinolin-8-yl)oxy]acetate

Traditional Name

cloquintocet-mexyl

CAS Registry Number

Not Available

SMILES

CCCCCC(C)OC(=O)COC1=C2N=CC=CC2=C(Cl)C=C1

InChI Identifier

InChI=1S/C18H22ClNO3/c1-3-4-5-7-13(2)23-17(21)12-22-16-10-9-15(19)14-8-6-11-20-18(14)16/h6,8-11,13H,3-5,7,12H2,1-2H3

InChI Key

COYBRKAVBMYYSF-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

Haloquinoline
Phenoxyacetate
Chloroquinoline
Quinoline
Alkyl aryl ether
Aryl chloride
Aryl halide
Pyridine
Heteroaromatic compound
Carboxylic acid ester
Organoheterocyclic compound
Azacycle
Carboxylic acid derivative
Ether
Monocarboxylic acid or derivatives
Organic nitrogen compound
Organochloride
Organohalogen compound
Organonitrogen compound
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organopnictogen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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	5.41	ALOGPS
logP	4.83	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Basic)	2.03	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	48.42 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	89.6 m³·mol⁻¹	ChemAxon
Polarizability	36.12 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]+	188.144	30932474
DeepCCS	[M-H]-	185.786	30932474
DeepCCS	[M-2H]-	218.672	30932474
DeepCCS	[M+Na]+	194.237	30932474
AllCCS	[M+H]+	179.3	32859911
AllCCS	[M+H-H2O]+	176.4	32859911
AllCCS	[M+NH4]+	181.9	32859911
AllCCS	[M+Na]+	182.6	32859911
AllCCS	[M-H]-	180.4	32859911
AllCCS	[M+Na-2H]-	180.8	32859911
AllCCS	[M+HCOO]-	181.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cloquintocet-mexyl	CCCCCC(C)OC(=O)COC1=C2N=CC=CC2=C(Cl)C=C1	3290.2	Standard polar	33892256
Cloquintocet-mexyl	CCCCCC(C)OC(=O)COC1=C2N=CC=CC2=C(Cl)C=C1	2370.5	Standard non polar	33892256
Cloquintocet-mexyl	CCCCCC(C)OC(=O)COC1=C2N=CC=CC2=C(Cl)C=C1	2523.1	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 - Cloquintocet-mexyl GC-MS (Non-derivatized) - 70eV, Positive	splash10-052b-9310000000-56619c88a34bdad64d3a	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cloquintocet-mexyl 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 - Cloquintocet-mexyl 60V, Positive-QTOF	splash10-004l-0900000000-fefa88591c4e0fc4bbc3	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Cloquintocet-mexyl 45V, Positive-QTOF	splash10-002f-0920000000-9d26e881b3548fcd5cd1	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Cloquintocet-mexyl 15V, Positive-QTOF	splash10-000i-0097000000-fd6656a2c37cad40fe86	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Cloquintocet-mexyl 30V, Positive-QTOF	splash10-000i-0290000000-3e7131ad13d1aa2e38e0	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Cloquintocet-mexyl 75V, Positive-QTOF	splash10-004l-0900000000-9253ba310e25a1e69712	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Cloquintocet-mexyl 90V, Positive-QTOF	splash10-0ufr-0900000000-e36fe41f790a6b492bdc	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cloquintocet-mexyl 10V, Positive-QTOF	splash10-00lj-5926000000-f8a80dbfa366d1ff27aa	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cloquintocet-mexyl 20V, Positive-QTOF	splash10-0002-9320000000-e997f7ff767bf8ec5535	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cloquintocet-mexyl 40V, Positive-QTOF	splash10-000t-9500000000-a9700d98ede55d699128	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cloquintocet-mexyl 10V, Negative-QTOF	splash10-00lr-3926000000-55632fab79e29343711b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cloquintocet-mexyl 20V, Negative-QTOF	splash10-004i-1920000000-d9ac520706f3aa8d6db8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cloquintocet-mexyl 40V, Negative-QTOF	splash10-004i-5910000000-bb183c16b605bb19bfc3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cloquintocet-mexyl 10V, Positive-QTOF	splash10-000i-0349000000-f37a8c0d5018c0f37bae	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cloquintocet-mexyl 20V, Positive-QTOF	splash10-000l-3592000000-88e6cfb96d2c2ae3eb31	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cloquintocet-mexyl 40V, Positive-QTOF	splash10-0007-9400000000-029c77d6e38bd047cd1c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cloquintocet-mexyl 10V, Negative-QTOF	splash10-001i-1419000000-814fad42a94a968cf896	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cloquintocet-mexyl 20V, Negative-QTOF	splash10-03ei-5951000000-27fd6427ef95934cfe40	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cloquintocet-mexyl 40V, Negative-QTOF	splash10-0059-6900000000-05434f2dd335b7d698c1	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

84430

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

93528

PDB ID

Not Available

ChEBI ID

143155

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 Cloquintocet-mexyl (HMDB0250362)

MOL for HMDB0250362 (Cloquintocet-mexyl)

3D MOL for HMDB0250362 (Cloquintocet-mexyl)

3D SDF for HMDB0250362 (Cloquintocet-mexyl)

3D-SDF for HMDB0250362 (Cloquintocet-mexyl)

PDB for HMDB0250362 (Cloquintocet-mexyl)

3D PDB for HMDB0250362 (Cloquintocet-mexyl)

SMILES for HMDB0250362 (Cloquintocet-mexyl)

INCHI for HMDB0250362 (Cloquintocet-mexyl)

Structure for HMDB0250362 (Cloquintocet-mexyl)

3D Structure for HMDB0250362 (Cloquintocet-mexyl)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra