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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 22:51:25 UTC

Update Date

2021-09-26 23:17:44 UTC

HMDB ID

HMDB0259896

Secondary Accession Numbers

None

Metabolite Identification

Common Name

5-(5-(2,6-Dichloro-4-(4,5-Dihydro-2-Oxazoly)phenoxy)pentyl)-3-Methyl Isoxazole

Description

WIN-54954 belongs to the class of organic compounds known as dichlorobenzenes. Dichlorobenzenes are compounds containing a benzene with exactly two chlorine atoms attached to it. Based on a literature review a small amount of articles have been published on WIN-54954. This compound has been identified in human blood as reported by (PMID: 31557052 ). 5-(5-(2,6-dichloro-4-(4,5-dihydro-2-oxazoly)phenoxy)pentyl)-3-methyl isoxazole is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 5-(5-(2,6-Dichloro-4-(4,5-Dihydro-2-Oxazoly)phenoxy)pentyl)-3-Methyl Isoxazole 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

W54
  Mrv0541 02241214162D          

 25 27  0  0  0  0            999 V2000
   -4.6922    2.3740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3566    1.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5496    1.4487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4633    0.6282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2171    0.2926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7691    0.9058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7488    0.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0343    0.6282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3198    0.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6052    0.6282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1092    0.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8238    0.6282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5383    0.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528    0.6282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528    1.4533    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9673    0.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9673   -0.6093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528   -1.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5383   -0.6093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8238   -1.0219    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6818   -1.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4356   -0.6863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9876   -1.2995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5751   -2.0139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7681   -1.8424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 21 22  2  0  0  0  0
 21 25  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END

HMDB0259896
     RDKit          3D
5-(5-(2,6-Dichloro-4-(4,5-Dihydro-2-Oxazoly)phenoxy)pentyl)-3-Methyl Isoxazole
 45 47  0  0  0  0  0  0  0  0999 V2000
    8.9870    1.1909    0.7290 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5798    0.9494    1.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4213    1.1220    0.4157 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3455    0.7787    1.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9044    0.8073    0.8382 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4515   -0.5069    0.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9764   -0.3502   -0.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4068   -1.6091   -0.6914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0476   -1.3633   -0.9923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7698   -1.0364    0.1873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1238   -0.7822    0.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5173    0.5211   -0.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3247    1.8056   -0.3121 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.8700    0.7887   -0.2834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8270   -0.1928   -0.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2624    0.1097   -0.3021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7184    1.2899   -0.5218 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1593    1.3185   -0.6053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5427   -0.0539   -0.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3224   -0.7676   -0.2153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4177   -1.4883    0.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0648   -1.7851    0.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4930   -3.4141    0.4856 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.8553    0.4232    2.3652 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1403    0.5124    2.3606 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0362    1.1716   -0.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5965    0.3841    1.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3431    2.1998    1.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3610    1.4613   -0.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2548    1.0672    1.6993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7035    1.5975    0.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9664   -0.6986   -0.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6529   -1.3613    0.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9347    0.4357   -0.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4113   -0.0609    0.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4798   -2.4714   -0.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9100   -1.7955   -1.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1456   -0.4991   -1.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4946   -2.2564   -1.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2092    1.7966   -0.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5773    2.1241    0.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4957    1.4974   -1.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3277   -0.5236   -0.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8978   -0.0206    0.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1095   -2.3155    0.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  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  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 15 21  1  0
 21 22  2  0
 22 23  1  0
  4 24  1  0
 24 25  1  0
 25  2  2  0
 22 11  1  0
 20 16  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 14 40  1  0
 18 41  1  0
 18 42  1  0
 19 43  1  0
 19 44  1  0
 21 45  1  0
M  END

W54
  Mrv0541 02241214162D          

 25 27  0  0  0  0            999 V2000
   -4.6922    2.3740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3566    1.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5496    1.4487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4633    0.6282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2171    0.2926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7691    0.9058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7488    0.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0343    0.6282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3198    0.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6052    0.6282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1092    0.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8238    0.6282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5383    0.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528    0.6282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528    1.4533    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9673    0.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9673   -0.6093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528   -1.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5383   -0.6093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8238   -1.0219    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6818   -1.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4356   -0.6863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9876   -1.2995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5751   -2.0139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7681   -1.8424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 21 22  2  0  0  0  0
 21 25  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259896

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=NOC(CCCCCOC2=C(Cl)C=C(C=C2Cl)C2=NCCO2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H20Cl2N2O3/c1-12-9-14(25-22-12)5-3-2-4-7-23-17-15(19)10-13(11-16(17)20)18-21-6-8-24-18/h9-11H,2-8H2,1H3

> <INCHI_KEY>
JJDHAOLOHQTGMG-UHFFFAOYSA-N

> <FORMULA>
C18H20Cl2N2O3

> <MOLECULAR_WEIGHT>
383.269

> <EXACT_MASS>
382.08509793

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
40.55154116421343

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-{5-[2,6-dichloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]pentyl}-3-methyl-1,2-oxazole

> <ALOGPS_LOGP>
4.92

> <JCHEM_LOGP>
4.465736385666667

> <ALOGPS_LOGS>
-4.54

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.76864013532892

> <JCHEM_POLAR_SURFACE_AREA>
56.85000000000001

> <JCHEM_REFRACTIVITY>
98.6454

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.12e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-{5-[2,6-dichloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]pentyl}-3-methyl-1,2-oxazole

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259896
     RDKit          3D
5-(5-(2,6-Dichloro-4-(4,5-Dihydro-2-Oxazoly)phenoxy)pentyl)-3-Methyl Isoxazole
 45 47  0  0  0  0  0  0  0  0999 V2000
    8.9870    1.1909    0.7290 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5798    0.9494    1.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4213    1.1220    0.4157 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3455    0.7787    1.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9044    0.8073    0.8382 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4515   -0.5069    0.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9764   -0.3502   -0.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4068   -1.6091   -0.6914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0476   -1.3633   -0.9923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7698   -1.0364    0.1873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1238   -0.7822    0.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5173    0.5211   -0.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3247    1.8056   -0.3121 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.8700    0.7887   -0.2834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8270   -0.1928   -0.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2624    0.1097   -0.3021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7184    1.2899   -0.5218 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1593    1.3185   -0.6053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5427   -0.0539   -0.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3224   -0.7676   -0.2153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4177   -1.4883    0.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0648   -1.7851    0.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4930   -3.4141    0.4856 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.8553    0.4232    2.3652 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1403    0.5124    2.3606 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0362    1.1716   -0.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5965    0.3841    1.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3431    2.1998    1.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3610    1.4613   -0.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2548    1.0672    1.6993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7035    1.5975    0.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9664   -0.6986   -0.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6529   -1.3613    0.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9347    0.4357   -0.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4113   -0.0609    0.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4798   -2.4714   -0.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9100   -1.7955   -1.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1456   -0.4991   -1.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4946   -2.2564   -1.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2092    1.7966   -0.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5773    2.1241    0.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4957    1.4974   -1.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3277   -0.5236   -0.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8978   -0.0206    0.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1095   -2.3155    0.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  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  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 15 21  1  0
 21 22  2  0
 22 23  1  0
  4 24  1  0
 24 25  1  0
 25  2  2  0
 22 11  1  0
 20 16  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 14 40  1  0
 18 41  1  0
 18 42  1  0
 19 43  1  0
 19 44  1  0
 21 45  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: W54                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -8.759   4.431   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.132   3.025   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.626   2.704   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.465   1.173   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -7.872   0.546   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0      -8.902   1.691   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -5.131   0.403   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.797   1.173   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.464   0.403   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.130   1.173   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.204   0.403   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.538   1.173   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.871   0.403   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.205   1.173   0.000  0.00  0.00           C+0
HETATM   15 Cl   UNK     0       4.205   2.713   0.000  0.00  0.00          Cl+0
HETATM   16  C   UNK     0       5.539   0.403   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.539  -1.137   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.205  -1.908   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.871  -1.137   0.000  0.00  0.00           C+0
HETATM   20 Cl   UNK     0       1.538  -1.908   0.000  0.00  0.00          Cl+0
HETATM   21  C   UNK     0       6.873  -1.908   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       8.280  -1.281   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       9.310  -2.426   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.540  -3.759   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       7.034  -3.439   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    2    5                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   19                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   21                                                  
CONECT   18   17   19                                                       
CONECT   19   13   18   20                                                  
CONECT   20   19                                                            
CONECT   21   17   22   25                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   21   24                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   54    0
END

COMPND    HMDB0259896
HETATM    1  C1  UNL     1       8.987   1.191   0.729  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.580   0.949   1.159  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.421   1.122   0.416  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.346   0.779   1.213  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.904   0.807   0.838  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.452  -0.507   0.248  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.976  -0.350  -0.090  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.407  -1.609  -0.691  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.048  -1.363  -0.992  1.00  0.00           C  
HETATM   10  O1  UNL     1      -0.770  -1.036   0.187  1.00  0.00           O  
HETATM   11  C10 UNL     1      -2.124  -0.782   0.071  1.00  0.00           C  
HETATM   12  C11 UNL     1      -2.517   0.521  -0.165  1.00  0.00           C  
HETATM   13 CL1  UNL     1      -1.325   1.806  -0.312  1.00  0.00          CL  
HETATM   14  C12 UNL     1      -3.870   0.789  -0.283  1.00  0.00           C  
HETATM   15  C13 UNL     1      -4.827  -0.193  -0.174  1.00  0.00           C  
HETATM   16  C14 UNL     1      -6.262   0.110  -0.302  1.00  0.00           C  
HETATM   17  N1  UNL     1      -6.718   1.290  -0.522  1.00  0.00           N  
HETATM   18  C15 UNL     1      -8.159   1.319  -0.605  1.00  0.00           C  
HETATM   19  C16 UNL     1      -8.543  -0.054  -0.096  1.00  0.00           C  
HETATM   20  O2  UNL     1      -7.322  -0.768  -0.215  1.00  0.00           O  
HETATM   21  C17 UNL     1      -4.418  -1.488   0.063  1.00  0.00           C  
HETATM   22  C18 UNL     1      -3.065  -1.785   0.185  1.00  0.00           C  
HETATM   23 CL2  UNL     1      -2.493  -3.414   0.486  1.00  0.00          CL  
HETATM   24  O3  UNL     1       5.855   0.423   2.365  1.00  0.00           O  
HETATM   25  N2  UNL     1       7.140   0.512   2.361  1.00  0.00           N  
HETATM   26  H1  UNL     1       9.036   1.172  -0.382  1.00  0.00           H  
HETATM   27  H2  UNL     1       9.596   0.384   1.188  1.00  0.00           H  
HETATM   28  H3  UNL     1       9.343   2.200   1.028  1.00  0.00           H  
HETATM   29  H4  UNL     1       6.361   1.461  -0.598  1.00  0.00           H  
HETATM   30  H5  UNL     1       3.255   1.067   1.699  1.00  0.00           H  
HETATM   31  H6  UNL     1       3.703   1.597   0.068  1.00  0.00           H  
HETATM   32  H7  UNL     1       3.966  -0.699  -0.716  1.00  0.00           H  
HETATM   33  H8  UNL     1       3.653  -1.361   0.903  1.00  0.00           H  
HETATM   34  H9  UNL     1       1.935   0.436  -0.894  1.00  0.00           H  
HETATM   35  H10 UNL     1       1.411  -0.061   0.804  1.00  0.00           H  
HETATM   36  H11 UNL     1       1.480  -2.471  -0.016  1.00  0.00           H  
HETATM   37  H12 UNL     1       1.910  -1.795  -1.671  1.00  0.00           H  
HETATM   38  H13 UNL     1      -0.146  -0.499  -1.682  1.00  0.00           H  
HETATM   39  H14 UNL     1      -0.495  -2.256  -1.506  1.00  0.00           H  
HETATM   40  H15 UNL     1      -4.209   1.797  -0.468  1.00  0.00           H  
HETATM   41  H16 UNL     1      -8.577   2.124   0.037  1.00  0.00           H  
HETATM   42  H17 UNL     1      -8.496   1.497  -1.646  1.00  0.00           H  
HETATM   43  H18 UNL     1      -9.328  -0.524  -0.744  1.00  0.00           H  
HETATM   44  H19 UNL     1      -8.898  -0.021   0.956  1.00  0.00           H  
HETATM   45  H20 UNL     1      -5.110  -2.316   0.161  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3   25   25
CONECT    3    4    4   29
CONECT    4    5   24
CONECT    5    6   30   31
CONECT    6    7   32   33
CONECT    7    8   34   35
CONECT    8    9   36   37
CONECT    9   10   38   39
CONECT   10   11
CONECT   11   12   12   22
CONECT   12   13   14
CONECT   14   15   15   40
CONECT   15   16   21
CONECT   16   17   17   20
CONECT   17   18
CONECT   18   19   41   42
CONECT   19   20   43   44
CONECT   21   22   22   45
CONECT   22   23
CONECT   24   25
END

HMDB0259896
     RDKit          3D
5-(5-(2,6-Dichloro-4-(4,5-Dihydro-2-Oxazoly)phenoxy)pentyl)-3-Methyl Isoxazole
 45 47  0  0  0  0  0  0  0  0999 V2000
    8.9870    1.1909    0.7290 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5798    0.9494    1.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4213    1.1220    0.4157 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3455    0.7787    1.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9044    0.8073    0.8382 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4515   -0.5069    0.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9764   -0.3502   -0.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4068   -1.6091   -0.6914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0476   -1.3633   -0.9923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7698   -1.0364    0.1873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1238   -0.7822    0.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5173    0.5211   -0.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3247    1.8056   -0.3121 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.8700    0.7887   -0.2834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8270   -0.1928   -0.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2624    0.1097   -0.3021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7184    1.2899   -0.5218 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1593    1.3185   -0.6053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5427   -0.0539   -0.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3224   -0.7676   -0.2153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4177   -1.4883    0.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0648   -1.7851    0.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4930   -3.4141    0.4856 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.8553    0.4232    2.3652 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1403    0.5124    2.3606 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0362    1.1716   -0.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5965    0.3841    1.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3431    2.1998    1.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3610    1.4613   -0.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2548    1.0672    1.6993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7035    1.5975    0.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9664   -0.6986   -0.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6529   -1.3613    0.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9347    0.4357   -0.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4113   -0.0609    0.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4798   -2.4714   -0.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9100   -1.7955   -1.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1456   -0.4991   -1.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4946   -2.2564   -1.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2092    1.7966   -0.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5773    2.1241    0.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4957    1.4974   -1.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3277   -0.5236   -0.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8978   -0.0206    0.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1095   -2.3155    0.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  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  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 15 21  1  0
 21 22  2  0
 22 23  1  0
  4 24  1  0
 24 25  1  0
 25  2  2  0
 22 11  1  0
 20 16  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 14 40  1  0
 18 41  1  0
 18 42  1  0
 19 43  1  0
 19 44  1  0
 21 45  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5-(5-(2,6-Dichloro-4-(4,5-dihydro-2-oxazoly)phenoxy)pentyl)-3-methylisoxazole	Kegg
5-(5-(2,6-dichloro-4-(4,5-dihydro-2-Oxazolyl)phenoxy)pentyl)-3-methylisoxazole	MeSH

Chemical Formula

C₁₈H₂₀Cl₂N₂O₃

Average Molecular Weight

383.269

Monoisotopic Molecular Weight

382.08509793

IUPAC Name

5-{5-[2,6-dichloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]pentyl}-3-methyl-1,2-oxazole

Traditional Name

5-{5-[2,6-dichloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]pentyl}-3-methyl-1,2-oxazole

CAS Registry Number

Not Available

SMILES

CC1=NOC(CCCCCOC2=C(Cl)C=C(C=C2Cl)C2=NCCO2)=C1

InChI Identifier

InChI=1S/C18H20Cl2N2O3/c1-12-9-14(25-22-12)5-3-2-4-7-23-17-15(19)10-13(11-16(17)20)18-21-6-8-24-18/h9-11H,2-8H2,1H3

InChI Key

JJDHAOLOHQTGMG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dichlorobenzenes. Dichlorobenzenes are compounds containing a benzene with exactly two chlorine atoms attached to it.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Halobenzenes

Direct Parent

Dichlorobenzenes

Alternative Parents

Substituents

Phenoxy compound
1,3-dichlorobenzene
Phenol ether
Alkyl aryl ether
Aryl chloride
Aryl halide
Azole
Heteroaromatic compound
Isoxazole
Oxazoline
Oxacycle
Ether
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organohalogen compound
Organic oxygen compound
Organochloride
Organonitrogen compound
Organooxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

aromatic ether (CHEBI:10029 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	4.92	ALOGPS
logP	4.47	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Basic)	2.77	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	56.85 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	98.65 m³·mol⁻¹	ChemAxon
Polarizability	40.55 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	187.204	32859911
AllCCS	[M+H-H2O]+	184.353	32859911
AllCCS	[M+Na]+	190.59	32859911
AllCCS	[M+NH4]+	189.835	32859911
AllCCS	[M-H]-	187.968	32859911
AllCCS	[M+Na-2H]-	188.175	32859911
AllCCS	[M+HCOO]-	188.547	32859911
DeepCCS	[M+H]+	189.256	30932474
DeepCCS	[M-H]-	186.898	30932474
DeepCCS	[M-2H]-	219.784	30932474
DeepCCS	[M+Na]+	195.421	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5-(5-(2,6-Dichloro-4-(4,5-Dihydro-2-Oxazoly)phenoxy)pentyl)-3-Methyl Isoxazole	CC1=NOC(CCCCCOC2=C(Cl)C=C(C=C2Cl)C2=NCCO2)=C1	3907.2	Standard polar	33892256
5-(5-(2,6-Dichloro-4-(4,5-Dihydro-2-Oxazoly)phenoxy)pentyl)-3-Methyl Isoxazole	CC1=NOC(CCCCCOC2=C(Cl)C=C(C=C2Cl)C2=NCCO2)=C1	2698.0	Standard non polar	33892256
5-(5-(2,6-Dichloro-4-(4,5-Dihydro-2-Oxazoly)phenoxy)pentyl)-3-Methyl Isoxazole	CC1=NOC(CCCCCOC2=C(Cl)C=C(C=C2Cl)C2=NCCO2)=C1	3026.7	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 - 5-(5-(2,6-Dichloro-4-(4,5-Dihydro-2-Oxazoly)phenoxy)pentyl)-3-Methyl Isoxazole GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ffa-5940000000-7b3cac3cd6bd942d3550	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-(5-(2,6-Dichloro-4-(4,5-Dihydro-2-Oxazoly)phenoxy)pentyl)-3-Methyl Isoxazole GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(5-(2,6-Dichloro-4-(4,5-Dihydro-2-Oxazoly)phenoxy)pentyl)-3-Methyl Isoxazole 10V, Positive-QTOF	splash10-001i-0219000000-61d687217941ac376f41	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(5-(2,6-Dichloro-4-(4,5-Dihydro-2-Oxazoly)phenoxy)pentyl)-3-Methyl Isoxazole 20V, Positive-QTOF	splash10-0f89-1559000000-5f82360c9b0b5c720bb2	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(5-(2,6-Dichloro-4-(4,5-Dihydro-2-Oxazoly)phenoxy)pentyl)-3-Methyl Isoxazole 40V, Positive-QTOF	splash10-0ikc-8980000000-b663a4a73f31287b8932	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(5-(2,6-Dichloro-4-(4,5-Dihydro-2-Oxazoly)phenoxy)pentyl)-3-Methyl Isoxazole 10V, Negative-QTOF	splash10-001i-2139000000-1a5c2ee403cd898ac377	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(5-(2,6-Dichloro-4-(4,5-Dihydro-2-Oxazoly)phenoxy)pentyl)-3-Methyl Isoxazole 20V, Negative-QTOF	splash10-005d-8579000000-5ac7c4da7bf999498e32	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(5-(2,6-Dichloro-4-(4,5-Dihydro-2-Oxazoly)phenoxy)pentyl)-3-Methyl Isoxazole 40V, Negative-QTOF	splash10-03dv-3940000000-98209baedb5c06849582	2017-07-26	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

DB08723

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

389867

KEGG Compound ID

C06493

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

441048

PDB ID

W54

ChEBI ID

10029

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 5-(5-(2,6-Dichloro-4-(4,5-Dihydro-2-Oxazoly)phenoxy)pentyl)-3-Methyl Isoxazole (HMDB0259896)

MOL for HMDB0259896 (5-(5-(2,6-Dichloro-4-(4,5-Dihydro-2-Oxazoly)phenoxy)pentyl)-3-Methyl Isoxazole)

3D MOL for HMDB0259896 (5-(5-(2,6-Dichloro-4-(4,5-Dihydro-2-Oxazoly)phenoxy)pentyl)-3-Methyl Isoxazole)

3D SDF for HMDB0259896 (5-(5-(2,6-Dichloro-4-(4,5-Dihydro-2-Oxazoly)phenoxy)pentyl)-3-Methyl Isoxazole)

3D-SDF for HMDB0259896 (5-(5-(2,6-Dichloro-4-(4,5-Dihydro-2-Oxazoly)phenoxy)pentyl)-3-Methyl Isoxazole)

PDB for HMDB0259896 (5-(5-(2,6-Dichloro-4-(4,5-Dihydro-2-Oxazoly)phenoxy)pentyl)-3-Methyl Isoxazole)

3D PDB for HMDB0259896 (5-(5-(2,6-Dichloro-4-(4,5-Dihydro-2-Oxazoly)phenoxy)pentyl)-3-Methyl Isoxazole)

SMILES for HMDB0259896 (5-(5-(2,6-Dichloro-4-(4,5-Dihydro-2-Oxazoly)phenoxy)pentyl)-3-Methyl Isoxazole)

INCHI for HMDB0259896 (5-(5-(2,6-Dichloro-4-(4,5-Dihydro-2-Oxazoly)phenoxy)pentyl)-3-Methyl Isoxazole)

Structure for HMDB0259896 (5-(5-(2,6-Dichloro-4-(4,5-Dihydro-2-Oxazoly)phenoxy)pentyl)-3-Methyl Isoxazole)

3D Structure for HMDB0259896 (5-(5-(2,6-Dichloro-4-(4,5-Dihydro-2-Oxazoly)phenoxy)pentyl)-3-Methyl Isoxazole)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra