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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 11:12:58 UTC

Update Date

2021-09-26 23:06:02 UTC

HMDB ID

HMDB0253045

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Haloxyfop-etotyl

Description

2-ethoxyethyl 2-(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoate belongs to the class of organic compounds known as 2-phenoxypropionic acid esters. These are aromatic compounds hat contain a phenol ether attached to the C2-atom of a phenylpropionic acid ester. Based on a literature review very few articles have been published on 2-ethoxyethyl 2-(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Haloxyfop-etotyl is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Haloxyfop-etotyl 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


  Mrv1652306031607262D          

 29 30  0  0  0  0            999 V2000
   -5.7158    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.0125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3033    6.7105    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1283    8.1395    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    9.0750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  9  8  1  0  0  0  0
 12  2  1  0  0  0  0
 13 10  2  0  0  0  0
 13 11  1  0  0  0  0
 14  4  2  0  0  0  0
 14  5  1  0  0  0  0
 15  6  2  0  0  0  0
 15  7  1  0  0  0  0
 16 10  1  0  0  0  0
 17 16  2  0  0  0  0
 18 12  1  0  0  0  0
 19 13  1  0  0  0  0
 20 16  1  0  0  0  0
 21 19  1  0  0  0  0
 22 19  1  0  0  0  0
 23 19  1  0  0  0  0
 24 11  2  0  0  0  0
 24 17  1  0  0  0  0
 25 18  2  0  0  0  0
 26  3  1  0  0  0  0
 26  8  1  0  0  0  0
 27  9  1  0  0  0  0
 27 18  1  0  0  0  0
 28 12  1  0  0  0  0
 28 14  1  0  0  0  0
 29 15  1  0  0  0  0
 29 17  1  0  0  0  0
M  END

HMDB0253045
     RDKit          3D
Haloxyfop-etotyl
 48 49  0  0  0  0  0  0  0  0999 V2000
    7.7434    0.7494   -2.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4755   -0.0924   -2.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4877    0.5348   -1.4046 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9249    0.6610   -0.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9332    1.4185    0.7023 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6480    0.9158    0.8164 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3038   -0.2837    1.3672 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2354   -1.0038    1.7919 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9302   -0.8293    1.5204 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6483   -1.0722    3.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9012   -0.0000    1.1009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3303   -0.4862    0.7169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6705   -1.8039    0.6621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9259   -2.2376    0.2822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9039   -1.3105   -0.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1478   -1.7723   -0.4338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2347   -0.9172   -0.4813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0979   -0.8389    0.5744 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1649   -0.0357    0.6003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4315    0.7736   -0.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6081    1.6556   -0.4939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2937    2.9940   -0.6696 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5280    1.2058   -1.4208 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2385    1.5294    0.7404 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5918    0.7265   -1.5837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4951   -0.1204   -1.5690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4139   -0.1738   -2.9433 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5843    0.0457   -0.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3440    0.4205    0.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4934    0.3609   -1.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1857    0.6540   -3.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5347    1.8288   -2.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0897   -0.1351   -3.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7106   -1.0863   -1.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1955   -0.3334    0.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8861    1.2379   -0.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3569    1.7042    1.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8580    2.4457    0.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8389   -1.8238    1.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1606   -0.1470    3.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9847   -1.9533    3.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5936   -1.1598    3.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0937   -2.5521    0.9418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1440   -3.3081    0.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8460    0.0248    1.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7609    1.3521   -2.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3793    0.7604   -0.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0787    1.4773    0.3989 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
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 20 25  1  0
 25 26  2  0
 26 27  1  0
 15 28  1  0
 28 29  2  0
 29 12  1  0
 26 17  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 10 42  1  0
 13 43  1  0
 14 44  1  0
 19 45  1  0
 25 46  1  0
 28 47  1  0
 29 48  1  0
M  END


  Mrv1652306031607262D          

 29 30  0  0  0  0            999 V2000
   -5.7158    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.0125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3033    6.7105    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1283    8.1395    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    9.0750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  9  8  1  0  0  0  0
 12  2  1  0  0  0  0
 13 10  2  0  0  0  0
 13 11  1  0  0  0  0
 14  4  2  0  0  0  0
 14  5  1  0  0  0  0
 15  6  2  0  0  0  0
 15  7  1  0  0  0  0
 16 10  1  0  0  0  0
 17 16  2  0  0  0  0
 18 12  1  0  0  0  0
 19 13  1  0  0  0  0
 20 16  1  0  0  0  0
 21 19  1  0  0  0  0
 22 19  1  0  0  0  0
 23 19  1  0  0  0  0
 24 11  2  0  0  0  0
 24 17  1  0  0  0  0
 25 18  2  0  0  0  0
 26  3  1  0  0  0  0
 26  8  1  0  0  0  0
 27  9  1  0  0  0  0
 27 18  1  0  0  0  0
 28 12  1  0  0  0  0
 28 14  1  0  0  0  0
 29 15  1  0  0  0  0
 29 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253045

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOCCOC(=O)C(C)OC1=CC=C(OC2=C(Cl)C=C(C=N2)C(F)(F)F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H19ClF3NO5/c1-3-26-8-9-27-18(25)12(2)28-14-4-6-15(7-5-14)29-17-16(20)10-13(11-24-17)19(21,22)23/h4-7,10-12H,3,8-9H2,1-2H3

> <INCHI_KEY>
MIJLZGZLQLAQCM-UHFFFAOYSA-N

> <FORMULA>
C19H19ClF3NO5

> <MOLECULAR_WEIGHT>
433.81

> <EXACT_MASS>
433.0903849

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
38.57936174307366

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-ethoxyethyl 2-(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoate

> <ALOGPS_LOGP>
4.73

> <JCHEM_LOGP>
4.677014047333333

> <ALOGPS_LOGS>
-5.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.799888819326425

> <JCHEM_POLAR_SURFACE_AREA>
66.88000000000001

> <JCHEM_REFRACTIVITY>
98.83680000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.56e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
haloxyfop-etotyl

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0253045
     RDKit          3D
Haloxyfop-etotyl
 48 49  0  0  0  0  0  0  0  0999 V2000
    7.7434    0.7494   -2.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4755   -0.0924   -2.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4877    0.5348   -1.4046 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9249    0.6610   -0.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9332    1.4185    0.7023 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6480    0.9158    0.8164 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3038   -0.2837    1.3672 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2354   -1.0038    1.7919 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9302   -0.8293    1.5204 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6483   -1.0722    3.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9012   -0.0000    1.1009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3303   -0.4862    0.7169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6705   -1.8039    0.6621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9259   -2.2376    0.2822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9039   -1.3105   -0.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1478   -1.7723   -0.4338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2347   -0.9172   -0.4813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0979   -0.8389    0.5744 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1649   -0.0357    0.6003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4315    0.7736   -0.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6081    1.6556   -0.4939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2937    2.9940   -0.6696 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5280    1.2058   -1.4208 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2385    1.5294    0.7404 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5918    0.7265   -1.5837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4951   -0.1204   -1.5690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4139   -0.1738   -2.9433 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5843    0.0457   -0.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3440    0.4205    0.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4934    0.3609   -1.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1857    0.6540   -3.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5347    1.8288   -2.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0897   -0.1351   -3.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7106   -1.0863   -1.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1955   -0.3334    0.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8861    1.2379   -0.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3569    1.7042    1.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8580    2.4457    0.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8389   -1.8238    1.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1606   -0.1470    3.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9847   -1.9533    3.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5936   -1.1598    3.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0937   -2.5521    0.9418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1440   -3.3081    0.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8460    0.0248    1.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7609    1.3521   -2.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3793    0.7604   -0.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0787    1.4773    0.3989 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
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 20 25  1  0
 25 26  2  0
 26 27  1  0
 15 28  1  0
 28 29  2  0
 29 12  1  0
 26 17  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 10 42  1  0
 13 43  1  0
 14 44  1  0
 19 45  1  0
 25 46  1  0
 28 47  1  0
 29 48  1  0
M  END

HEADER    PROTEIN                                 03-JUN-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-JUN-16         0                                  
HETATM    1  C   UNK     0     -10.669  13.860   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  16.170   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.336  14.630   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  13.860   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  16.170   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  14.630   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  16.940   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.668  14.630   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.335  13.860   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002  13.860   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.336  16.170   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334  14.630   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.336  14.630   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334  14.630   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001  16.170   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668  14.630   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668  16.170   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.667  13.860   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.669  13.860   0.000  0.00  0.00           C+0
HETATM   20 Cl   UNK     0       5.335  13.860   0.000  0.00  0.00          Cl+0
HETATM   21  F   UNK     0      12.003  13.090   0.000  0.00  0.00           F+0
HETATM   22  F   UNK     0       9.899  12.526   0.000  0.00  0.00           F+0
HETATM   23  F   UNK     0      11.439  15.194   0.000  0.00  0.00           F+0
HETATM   24  N   UNK     0       8.002  16.940   0.000  0.00  0.00           N+0
HETATM   25  O   UNK     0      -2.667  12.320   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -8.002  13.860   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -4.001  14.630   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       0.000  13.860   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       5.335  16.940   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   12                                                            
CONECT    3    1   26                                                       
CONECT    4    6   14                                                       
CONECT    5    7   14                                                       
CONECT    6    4   15                                                       
CONECT    7    5   15                                                       
CONECT    8    9   26                                                       
CONECT    9    8   27                                                       
CONECT   10   13   16                                                       
CONECT   11   13   24                                                       
CONECT   12    2   18   28                                                  
CONECT   13   10   11   19                                                  
CONECT   14    4    5   28                                                  
CONECT   15    6    7   29                                                  
CONECT   16   10   17   20                                                  
CONECT   17   16   24   29                                                  
CONECT   18   12   25   27                                                  
CONECT   19   13   21   22   23                                             
CONECT   20   16                                                            
CONECT   21   19                                                            
CONECT   22   19                                                            
CONECT   23   19                                                            
CONECT   24   11   17                                                       
CONECT   25   18                                                            
CONECT   26    3    8                                                       
CONECT   27    9   18                                                       
CONECT   28   12   14                                                       
CONECT   29   15   17                                                       
MASTER        0    0    0    0    0    0    0    0   29    0   60    0
END

COMPND    HMDB0253045
HETATM    1  C1  UNL     1       7.743   0.749  -2.190  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.475  -0.092  -2.194  1.00  0.00           C  
HETATM    3  O1  UNL     1       5.488   0.535  -1.405  1.00  0.00           O  
HETATM    4  C3  UNL     1       5.925   0.661  -0.093  1.00  0.00           C  
HETATM    5  C4  UNL     1       4.933   1.419   0.702  1.00  0.00           C  
HETATM    6  O2  UNL     1       3.648   0.916   0.816  1.00  0.00           O  
HETATM    7  C5  UNL     1       3.304  -0.284   1.367  1.00  0.00           C  
HETATM    8  O3  UNL     1       4.235  -1.004   1.792  1.00  0.00           O  
HETATM    9  C6  UNL     1       1.930  -0.829   1.520  1.00  0.00           C  
HETATM   10  C7  UNL     1       1.648  -1.072   3.029  1.00  0.00           C  
HETATM   11  O4  UNL     1       0.901  -0.000   1.101  1.00  0.00           O  
HETATM   12  C8  UNL     1      -0.330  -0.486   0.717  1.00  0.00           C  
HETATM   13  C9  UNL     1      -0.671  -1.804   0.662  1.00  0.00           C  
HETATM   14  C10 UNL     1      -1.926  -2.238   0.282  1.00  0.00           C  
HETATM   15  C11 UNL     1      -2.904  -1.311  -0.063  1.00  0.00           C  
HETATM   16  O5  UNL     1      -4.148  -1.772  -0.434  1.00  0.00           O  
HETATM   17  C12 UNL     1      -5.235  -0.917  -0.481  1.00  0.00           C  
HETATM   18  N1  UNL     1      -6.098  -0.839   0.574  1.00  0.00           N  
HETATM   19  C13 UNL     1      -7.165  -0.036   0.600  1.00  0.00           C  
HETATM   20  C14 UNL     1      -7.431   0.774  -0.504  1.00  0.00           C  
HETATM   21  C15 UNL     1      -8.608   1.656  -0.494  1.00  0.00           C  
HETATM   22  F1  UNL     1      -8.294   2.994  -0.670  1.00  0.00           F  
HETATM   23  F2  UNL     1      -9.528   1.206  -1.421  1.00  0.00           F  
HETATM   24  F3  UNL     1      -9.238   1.529   0.740  1.00  0.00           F  
HETATM   25  C16 UNL     1      -6.592   0.726  -1.584  1.00  0.00           C  
HETATM   26  C17 UNL     1      -5.495  -0.120  -1.569  1.00  0.00           C  
HETATM   27 CL1  UNL     1      -4.414  -0.174  -2.943  1.00  0.00          CL  
HETATM   28  C18 UNL     1      -2.584   0.046  -0.017  1.00  0.00           C  
HETATM   29  C19 UNL     1      -1.344   0.421   0.358  1.00  0.00           C  
HETATM   30  H1  UNL     1       8.493   0.361  -1.481  1.00  0.00           H  
HETATM   31  H2  UNL     1       8.186   0.654  -3.205  1.00  0.00           H  
HETATM   32  H3  UNL     1       7.535   1.829  -2.038  1.00  0.00           H  
HETATM   33  H4  UNL     1       6.090  -0.135  -3.213  1.00  0.00           H  
HETATM   34  H5  UNL     1       6.711  -1.086  -1.838  1.00  0.00           H  
HETATM   35  H6  UNL     1       6.196  -0.333   0.350  1.00  0.00           H  
HETATM   36  H7  UNL     1       6.886   1.238  -0.050  1.00  0.00           H  
HETATM   37  H8  UNL     1       5.357   1.704   1.722  1.00  0.00           H  
HETATM   38  H9  UNL     1       4.858   2.446   0.212  1.00  0.00           H  
HETATM   39  H10 UNL     1       1.839  -1.824   1.073  1.00  0.00           H  
HETATM   40  H11 UNL     1       1.161  -0.147   3.407  1.00  0.00           H  
HETATM   41  H12 UNL     1       0.985  -1.953   3.108  1.00  0.00           H  
HETATM   42  H13 UNL     1       2.594  -1.160   3.593  1.00  0.00           H  
HETATM   43  H14 UNL     1       0.094  -2.552   0.942  1.00  0.00           H  
HETATM   44  H15 UNL     1      -2.144  -3.308   0.255  1.00  0.00           H  
HETATM   45  H16 UNL     1      -7.846   0.025   1.428  1.00  0.00           H  
HETATM   46  H17 UNL     1      -6.761   1.352  -2.475  1.00  0.00           H  
HETATM   47  H18 UNL     1      -3.379   0.760  -0.300  1.00  0.00           H  
HETATM   48  H19 UNL     1      -1.079   1.477   0.399  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3   33   34
CONECT    3    4
CONECT    4    5   35   36
CONECT    5    6   37   38
CONECT    6    7
CONECT    7    8    8    9
CONECT    9   10   11   39
CONECT   10   40   41   42
CONECT   11   12
CONECT   12   13   13   29
CONECT   13   14   43
CONECT   14   15   15   44
CONECT   15   16   28
CONECT   16   17
CONECT   17   18   18   26
CONECT   18   19
CONECT   19   20   20   45
CONECT   20   21   25
CONECT   21   22   23   24
CONECT   25   26   26   46
CONECT   26   27
CONECT   28   29   29   47
CONECT   29   48
END

HMDB0253045
     RDKit          3D
Haloxyfop-etotyl
 48 49  0  0  0  0  0  0  0  0999 V2000
    7.7434    0.7494   -2.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4755   -0.0924   -2.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4877    0.5348   -1.4046 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9249    0.6610   -0.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9332    1.4185    0.7023 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6480    0.9158    0.8164 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3038   -0.2837    1.3672 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2354   -1.0038    1.7919 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9302   -0.8293    1.5204 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6483   -1.0722    3.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9012   -0.0000    1.1009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3303   -0.4862    0.7169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6705   -1.8039    0.6621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9259   -2.2376    0.2822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9039   -1.3105   -0.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1478   -1.7723   -0.4338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2347   -0.9172   -0.4813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0979   -0.8389    0.5744 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1649   -0.0357    0.6003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4315    0.7736   -0.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6081    1.6556   -0.4939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2937    2.9940   -0.6696 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5280    1.2058   -1.4208 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2385    1.5294    0.7404 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5918    0.7265   -1.5837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4951   -0.1204   -1.5690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4139   -0.1738   -2.9433 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5843    0.0457   -0.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3440    0.4205    0.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4934    0.3609   -1.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1857    0.6540   -3.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5347    1.8288   -2.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0897   -0.1351   -3.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7106   -1.0863   -1.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1955   -0.3334    0.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8861    1.2379   -0.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3569    1.7042    1.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8580    2.4457    0.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8389   -1.8238    1.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1606   -0.1470    3.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9847   -1.9533    3.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5936   -1.1598    3.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0937   -2.5521    0.9418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1440   -3.3081    0.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8460    0.0248    1.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7609    1.3521   -2.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3793    0.7604   -0.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0787    1.4773    0.3989 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
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 20 25  1  0
 25 26  2  0
 26 27  1  0
 15 28  1  0
 28 29  2  0
 29 12  1  0
 26 17  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 10 42  1  0
 13 43  1  0
 14 44  1  0
 19 45  1  0
 25 46  1  0
 28 47  1  0
 29 48  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Ethoxyethyl 2-(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propionate	ChEBI
2-Ethoxyethyl 2-(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propionic acid	Generator
2-Ethoxyethyl 2-(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoic acid	Generator

Chemical Formula

C₁₉H₁₉ClF₃NO₅

Average Molecular Weight

433.81

Monoisotopic Molecular Weight

433.0903849

IUPAC Name

2-ethoxyethyl 2-(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoate

Traditional Name

haloxyfop-etotyl

CAS Registry Number

Not Available

SMILES

CCOCCOC(=O)C(C)OC1=CC=C(OC2=C(Cl)C=C(C=N2)C(F)(F)F)C=C1

InChI Identifier

InChI=1S/C19H19ClF3NO5/c1-3-26-8-9-27-18(25)12(2)28-14-4-6-15(7-5-14)29-17-16(20)10-13(11-24-17)19(21,22)23/h4-7,10-12H,3,8-9H2,1-2H3

InChI Key

MIJLZGZLQLAQCM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-phenoxypropionic acid esters. These are aromatic compounds hat contain a phenol ether attached to the C2-atom of a phenylpropionic acid ester.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

2-phenoxypropionic acid esters

Direct Parent

2-phenoxypropionic acid esters

Alternative Parents

Substituents

2-phenoxypropionic acid ester
Diaryl ether
Phenoxyacetate
Phenoxy compound
Phenol ether
Alkyl aryl ether
Aryl chloride
Aryl halide
Pyridine
Heteroaromatic compound
Carboxylic acid ester
Carboxylic acid derivative
Dialkyl ether
Ether
Monocarboxylic acid or derivatives
Azacycle
Organoheterocyclic compound
Organohalogen compound
Alkyl halide
Hydrocarbon derivative
Alkyl fluoride
Organic oxide
Organic nitrogen compound
Carbonyl group
Organochloride
Organofluoride
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Organopnictogen 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)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	4.73	ALOGPS
logP	4.68	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Basic)	-0.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	66.88 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	98.84 m³·mol⁻¹	ChemAxon
Polarizability	38.58 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]+	203.129	30932474
DeepCCS	[M-H]-	200.771	30932474
DeepCCS	[M-2H]-	234.925	30932474
DeepCCS	[M+Na]+	210.319	30932474
AllCCS	[M+H]+	195.4	32859911
AllCCS	[M+H-H2O]+	193.2	32859911
AllCCS	[M+NH4]+	197.5	32859911
AllCCS	[M+Na]+	198.1	32859911
AllCCS	[M-H]-	192.7	32859911
AllCCS	[M+Na-2H]-	192.8	32859911
AllCCS	[M+HCOO]-	193.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Haloxyfop-etotyl	CCOCCOC(=O)C(C)OC1=CC=C(OC2=C(Cl)C=C(C=N2)C(F)(F)F)C=C1	3360.6	Standard polar	33892256
Haloxyfop-etotyl	CCOCCOC(=O)C(C)OC1=CC=C(OC2=C(Cl)C=C(C=N2)C(F)(F)F)C=C1	2552.4	Standard non polar	33892256
Haloxyfop-etotyl	CCOCCOC(=O)C(C)OC1=CC=C(OC2=C(Cl)C=C(C=N2)C(F)(F)F)C=C1	2340.9	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 - Haloxyfop-etotyl GC-MS (Non-derivatized) - 70eV, Positive	splash10-01b9-9024000000-5a13ec2aa17f43d3853a	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Haloxyfop-etotyl 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 - Haloxyfop-etotyl 10V, Positive-QTOF	splash10-008c-7026900000-f8b281cde844d4280258	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Haloxyfop-etotyl 20V, Positive-QTOF	splash10-006x-9253100000-c7146fdf296810e63032	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Haloxyfop-etotyl 40V, Positive-QTOF	splash10-006y-9260000000-4407a243ed430ec9c9f1	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Haloxyfop-etotyl 10V, Negative-QTOF	splash10-01ql-4019500000-701cf5366b906bff5ca4	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Haloxyfop-etotyl 20V, Negative-QTOF	splash10-000l-7159100000-8679036f5c20ef282106	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Haloxyfop-etotyl 40V, Negative-QTOF	splash10-0a4r-3940000000-a7395913267674a6c286	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Haloxyfop-etotyl 10V, Positive-QTOF	splash10-01po-1029400000-c6199d6bc2ebaa6fca0b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Haloxyfop-etotyl 20V, Positive-QTOF	splash10-0006-1094000000-80330ce7fd578e440e81	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Haloxyfop-etotyl 40V, Positive-QTOF	splash10-0005-6091000000-729ccab98551fb2d95fa	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Haloxyfop-etotyl 10V, Negative-QTOF	splash10-08gr-0019300000-743ed567e1097ddae340	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Haloxyfop-etotyl 20V, Negative-QTOF	splash10-0079-5059100000-2ddaa4b89dfda5e8c194	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Haloxyfop-etotyl 40V, Negative-QTOF	splash10-002r-2490000000-445fc276c26dbc0a2f0a	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

82841

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

136736

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 Haloxyfop-etotyl (HMDB0253045)

MOL for HMDB0253045 (Haloxyfop-etotyl)

3D MOL for HMDB0253045 (Haloxyfop-etotyl)

3D SDF for HMDB0253045 (Haloxyfop-etotyl)

3D-SDF for HMDB0253045 (Haloxyfop-etotyl)

PDB for HMDB0253045 (Haloxyfop-etotyl)

3D PDB for HMDB0253045 (Haloxyfop-etotyl)

SMILES for HMDB0253045 (Haloxyfop-etotyl)

INCHI for HMDB0253045 (Haloxyfop-etotyl)

Structure for HMDB0253045 (Haloxyfop-etotyl)

3D Structure for HMDB0253045 (Haloxyfop-etotyl)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra