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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 19:25:58 UTC

Update Date

2021-09-26 23:14:57 UTC

HMDB ID

HMDB0258196

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-[4-[(2,5-Difluorophenyl)methoxy]phenoxy]-5-ethoxyaniline

Description

2-{4-[(2,5-difluorophenyl)methoxy]phenoxy}-5-ethoxyaniline belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group. Based on a literature review very few articles have been published on 2-{4-[(2,5-difluorophenyl)methoxy]phenoxy}-5-ethoxyaniline. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-[4-[(2,5-difluorophenyl)methoxy]phenoxy]-5-ethoxyaniline is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-[4-[(2,5-Difluorophenyl)methoxy]phenoxy]-5-ethoxyaniline 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


  Mrv1652309112121262D          

 27 29  0  0  0  0            999 V2000
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   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
    0.7145   -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
    2.1434   -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
    1.4289   -9.0750    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
    2.8579   -9.0750    0.0000 O   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
    4.2868   -9.0750    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
    5.7158   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -11.1375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 N   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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 23 25  1  0  0  0  0
 20 26  1  0  0  0  0
  6 27  1  0  0  0  0
M  END

HMDB0258196
     RDKit          3D
2-[4-[(2,5-Difluorophenyl)methoxy]phenoxy]-5-ethoxyaniline
 46 48  0  0  0  0  0  0  0  0999 V2000
    7.6245   -1.2724    0.4718 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4656   -2.2099    0.5035 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2985   -1.9033   -0.0558 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3899   -0.8982   -0.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1661   -1.0813   -0.7874 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2316   -0.0757   -0.9329 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5857    1.1482   -0.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6783    2.2809   -0.4534 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3313    1.8823   -0.5735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2052    1.3866    0.6198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4760    0.9397    0.7025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2924    0.9539   -0.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5394    0.4740   -0.2979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9926   -0.2523    0.8525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4143   -0.5982    0.5664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2969    0.4015    0.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6731    0.1437    0.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4655    1.1730   -0.1914 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1375   -1.1446    0.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2795   -2.1407    0.6933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9251   -1.8755    0.8040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0697   -2.8683    1.1078 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7534    1.4604   -1.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4507    1.9120   -1.6470 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7647    1.3866    0.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1515    2.7081    0.6542 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6856    0.3854    0.3475 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8229   -0.7438   -0.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5701   -1.8418    0.7351 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5296   -0.5776    1.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8712   -3.0834   -0.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4749   -2.7664    1.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9022   -2.0648   -1.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2870   -0.2341   -1.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4671    1.4019    1.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8447    0.5862    1.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0518    0.4892    1.7167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4006   -1.0948    1.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9198    1.4288    0.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2199   -1.3427    0.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6355   -3.1682    0.8478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3712    1.4768   -2.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0283    2.2743   -2.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9003    3.4741    0.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6333    2.8564    1.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6112    0.6139    0.8500 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 12 23  1  0
 23 24  2  0
  7 25  1  0
 25 26  1  0
 25 27  2  0
 27  4  1  0
 24  9  1  0
 21 15  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  5 33  1  0
  6 34  1  0
 10 35  1  0
 11 36  1  0
 14 37  1  0
 14 38  1  0
 16 39  1  0
 19 40  1  0
 20 41  1  0
 23 42  1  0
 24 43  1  0
 26 44  1  0
 26 45  1  0
 27 46  1  0
M  END


  Mrv1652309112121262D          

 27 29  0  0  0  0            999 V2000
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   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
    0.7145   -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
    2.1434   -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
    1.4289   -9.0750    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
    2.8579   -9.0750    0.0000 O   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
    4.2868   -9.0750    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
    5.7158   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -11.1375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 N   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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 23 25  1  0  0  0  0
 20 26  1  0  0  0  0
  6 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258196

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOC1=CC(N)=C(OC2=CC=C(OCC3=C(F)C=CC(F)=C3)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H19F2NO3/c1-2-25-18-8-10-21(20(24)12-18)27-17-6-4-16(5-7-17)26-13-14-11-15(22)3-9-19(14)23/h3-12H,2,13,24H2,1H3

> <INCHI_KEY>
YSUBLPUJDOWYDP-UHFFFAOYSA-N

> <FORMULA>
C21H19F2NO3

> <MOLECULAR_WEIGHT>
371.384

> <EXACT_MASS>
371.133299802

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
37.44047215965056

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{4-[(2,5-difluorophenyl)methoxy]phenoxy}-5-ethoxyaniline

> <ALOGPS_LOGP>
4.89

> <JCHEM_LOGP>
4.695949458333334

> <ALOGPS_LOGS>
-5.41

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.741317631160953

> <JCHEM_PKA_STRONGEST_BASIC>
2.530459214060128

> <JCHEM_POLAR_SURFACE_AREA>
53.71

> <JCHEM_REFRACTIVITY>
99.7196

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.43e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{4-[(2,5-difluorophenyl)methoxy]phenoxy}-5-ethoxyaniline

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0258196
     RDKit          3D
2-[4-[(2,5-Difluorophenyl)methoxy]phenoxy]-5-ethoxyaniline
 46 48  0  0  0  0  0  0  0  0999 V2000
    7.6245   -1.2724    0.4718 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4656   -2.2099    0.5035 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2985   -1.9033   -0.0558 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3899   -0.8982   -0.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1661   -1.0813   -0.7874 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2316   -0.0757   -0.9329 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5857    1.1482   -0.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6783    2.2809   -0.4534 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3313    1.8823   -0.5735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2052    1.3866    0.6198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4760    0.9397    0.7025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2924    0.9539   -0.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5394    0.4740   -0.2979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9926   -0.2523    0.8525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4143   -0.5982    0.5664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2969    0.4015    0.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6731    0.1437    0.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4655    1.1730   -0.1914 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1375   -1.1446    0.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2795   -2.1407    0.6933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9251   -1.8755    0.8040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0697   -2.8683    1.1078 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7534    1.4604   -1.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4507    1.9120   -1.6470 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7647    1.3866    0.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1515    2.7081    0.6542 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6856    0.3854    0.3475 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8229   -0.7438   -0.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5701   -1.8418    0.7351 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5296   -0.5776    1.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8712   -3.0834   -0.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4749   -2.7664    1.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9022   -2.0648   -1.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2870   -0.2341   -1.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4671    1.4019    1.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8447    0.5862    1.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0518    0.4892    1.7167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4006   -1.0948    1.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9198    1.4288    0.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2199   -1.3427    0.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6355   -3.1682    0.8478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3712    1.4768   -2.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0283    2.2743   -2.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9003    3.4741    0.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6333    2.8564    1.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6112    0.6139    0.8500 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 12 23  1  0
 23 24  2  0
  7 25  1  0
 25 26  1  0
 25 27  2  0
 27  4  1  0
 24  9  1  0
 21 15  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  5 33  1  0
  6 34  1  0
 10 35  1  0
 11 36  1  0
 14 37  1  0
 14 38  1  0
 16 39  1  0
 19 40  1  0
 20 41  1  0
 23 42  1  0
 24 43  1  0
 26 44  1  0
 26 45  1  0
 27 46  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.000  -7.700   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000 -12.320   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.000 -13.860   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001 -16.170   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667 -16.940   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334 -16.170   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       5.335 -16.940   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       6.668 -16.170   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.002 -16.940   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.336 -16.170   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.669 -16.940   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.669 -18.480   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.336 -19.250   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.002 -18.480   0.000  0.00  0.00           C+0
HETATM   25  F   UNK     0       9.336 -20.790   0.000  0.00  0.00           F+0
HETATM   26  F   UNK     0       9.336 -14.630   0.000  0.00  0.00           F+0
HETATM   27  N   UNK     0       2.667 -12.320   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   27                                                  
CONECT    7    6    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8    4                                                       
CONECT   10    7   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15   11                                                       
CONECT   17   14   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   21   26                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23   19                                                       
CONECT   25   23                                                            
CONECT   26   20                                                            
CONECT   27    6                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

COMPND    HMDB0258196
HETATM    1  C1  UNL     1       7.625  -1.272   0.472  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.466  -2.210   0.503  1.00  0.00           C  
HETATM    3  O1  UNL     1       5.299  -1.903  -0.056  1.00  0.00           O  
HETATM    4  C3  UNL     1       4.390  -0.898  -0.162  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.166  -1.081  -0.787  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.232  -0.076  -0.933  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.586   1.148  -0.407  1.00  0.00           C  
HETATM    8  O2  UNL     1       1.678   2.281  -0.453  1.00  0.00           O  
HETATM    9  C7  UNL     1       0.331   1.882  -0.574  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.205   1.387   0.620  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.476   0.940   0.702  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.292   0.954  -0.384  1.00  0.00           C  
HETATM   13  O3  UNL     1      -3.539   0.474  -0.298  1.00  0.00           O  
HETATM   14  C11 UNL     1      -3.993  -0.252   0.852  1.00  0.00           C  
HETATM   15  C12 UNL     1      -5.414  -0.598   0.566  1.00  0.00           C  
HETATM   16  C13 UNL     1      -6.297   0.401   0.223  1.00  0.00           C  
HETATM   17  C14 UNL     1      -7.673   0.144   0.112  1.00  0.00           C  
HETATM   18  F1  UNL     1      -8.465   1.173  -0.191  1.00  0.00           F  
HETATM   19  C15 UNL     1      -8.138  -1.145   0.353  1.00  0.00           C  
HETATM   20  C16 UNL     1      -7.279  -2.141   0.693  1.00  0.00           C  
HETATM   21  C17 UNL     1      -5.925  -1.875   0.804  1.00  0.00           C  
HETATM   22  F2  UNL     1      -5.070  -2.868   1.108  1.00  0.00           F  
HETATM   23  C18 UNL     1      -1.753   1.460  -1.587  1.00  0.00           C  
HETATM   24  C19 UNL     1      -0.451   1.912  -1.647  1.00  0.00           C  
HETATM   25  C20 UNL     1       3.765   1.387   0.204  1.00  0.00           C  
HETATM   26  N1  UNL     1       4.151   2.708   0.654  1.00  0.00           N  
HETATM   27  C21 UNL     1       4.686   0.385   0.348  1.00  0.00           C  
HETATM   28  H1  UNL     1       7.823  -0.744  -0.444  1.00  0.00           H  
HETATM   29  H2  UNL     1       8.570  -1.842   0.735  1.00  0.00           H  
HETATM   30  H3  UNL     1       7.530  -0.578   1.390  1.00  0.00           H  
HETATM   31  H4  UNL     1       6.871  -3.083  -0.225  1.00  0.00           H  
HETATM   32  H5  UNL     1       6.475  -2.766   1.483  1.00  0.00           H  
HETATM   33  H6  UNL     1       2.902  -2.065  -1.183  1.00  0.00           H  
HETATM   34  H7  UNL     1       1.287  -0.234  -1.413  1.00  0.00           H  
HETATM   35  H8  UNL     1       0.467   1.402   1.503  1.00  0.00           H  
HETATM   36  H9  UNL     1      -1.845   0.586   1.680  1.00  0.00           H  
HETATM   37  H10 UNL     1      -4.052   0.489   1.717  1.00  0.00           H  
HETATM   38  H11 UNL     1      -3.401  -1.095   1.184  1.00  0.00           H  
HETATM   39  H12 UNL     1      -5.920   1.429   0.107  1.00  0.00           H  
HETATM   40  H13 UNL     1      -9.220  -1.343   0.237  1.00  0.00           H  
HETATM   41  H14 UNL     1      -7.635  -3.168   0.848  1.00  0.00           H  
HETATM   42  H15 UNL     1      -2.371   1.477  -2.469  1.00  0.00           H  
HETATM   43  H16 UNL     1      -0.028   2.274  -2.593  1.00  0.00           H  
HETATM   44  H17 UNL     1       3.900   3.474   0.032  1.00  0.00           H  
HETATM   45  H18 UNL     1       4.633   2.856   1.535  1.00  0.00           H  
HETATM   46  H19 UNL     1       5.611   0.614   0.850  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3   31   32
CONECT    3    4
CONECT    4    5    5   27
CONECT    5    6   33
CONECT    6    7    7   34
CONECT    7    8   25
CONECT    8    9
CONECT    9   10   10   24
CONECT   10   11   35
CONECT   11   12   12   36
CONECT   12   13   23
CONECT   13   14
CONECT   14   15   37   38
CONECT   15   16   16   21
CONECT   16   17   39
CONECT   17   18   19   19
CONECT   19   20   40
CONECT   20   21   21   41
CONECT   21   22
CONECT   23   24   24   42
CONECT   24   43
CONECT   25   26   27   27
CONECT   26   44   45
CONECT   27   46
END

HMDB0258196
     RDKit          3D
2-[4-[(2,5-Difluorophenyl)methoxy]phenoxy]-5-ethoxyaniline
 46 48  0  0  0  0  0  0  0  0999 V2000
    7.6245   -1.2724    0.4718 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4656   -2.2099    0.5035 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2985   -1.9033   -0.0558 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3899   -0.8982   -0.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1661   -1.0813   -0.7874 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2316   -0.0757   -0.9329 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5857    1.1482   -0.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6783    2.2809   -0.4534 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3313    1.8823   -0.5735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2052    1.3866    0.6198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4760    0.9397    0.7025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2924    0.9539   -0.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5394    0.4740   -0.2979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9926   -0.2523    0.8525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4143   -0.5982    0.5664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2969    0.4015    0.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6731    0.1437    0.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4655    1.1730   -0.1914 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1375   -1.1446    0.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2795   -2.1407    0.6933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9251   -1.8755    0.8040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0697   -2.8683    1.1078 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7534    1.4604   -1.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4507    1.9120   -1.6470 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7647    1.3866    0.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1515    2.7081    0.6542 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6856    0.3854    0.3475 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8229   -0.7438   -0.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5701   -1.8418    0.7351 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5296   -0.5776    1.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8712   -3.0834   -0.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4749   -2.7664    1.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9022   -2.0648   -1.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2870   -0.2341   -1.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4671    1.4019    1.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8447    0.5862    1.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0518    0.4892    1.7167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4006   -1.0948    1.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9198    1.4288    0.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2199   -1.3427    0.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6355   -3.1682    0.8478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3712    1.4768   -2.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0283    2.2743   -2.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9003    3.4741    0.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6333    2.8564    1.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6112    0.6139    0.8500 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 12 23  1  0
 23 24  2  0
  7 25  1  0
 25 26  1  0
 25 27  2  0
 27  4  1  0
 24  9  1  0
 21 15  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  5 33  1  0
  6 34  1  0
 10 35  1  0
 11 36  1  0
 14 37  1  0
 14 38  1  0
 16 39  1  0
 19 40  1  0
 20 41  1  0
 23 42  1  0
 24 43  1  0
 26 44  1  0
 26 45  1  0
 27 46  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-(4-((2,5-Difluorophenyl)methoxy)phenoxy)-5-ethoxyaniline	MeSH

Chemical Formula

C₂₁H₁₉F₂NO₃

Average Molecular Weight

371.384

Monoisotopic Molecular Weight

371.133299802

IUPAC Name

2-{4-[(2,5-difluorophenyl)methoxy]phenoxy}-5-ethoxyaniline

Traditional Name

2-{4-[(2,5-difluorophenyl)methoxy]phenoxy}-5-ethoxyaniline

CAS Registry Number

Not Available

SMILES

CCOC1=CC(N)=C(OC2=CC=C(OCC3=C(F)C=CC(F)=C3)C=C2)C=C1

InChI Identifier

InChI=1S/C21H19F2NO3/c1-2-25-18-8-10-21(20(24)12-18)27-17-6-4-16(5-7-17)26-13-14-11-15(22)3-9-19(14)23/h3-12H,2,13,24H2,1H3

InChI Key

YSUBLPUJDOWYDP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylethers

Direct Parent

Diphenylethers

Alternative Parents

Substituents

Diphenylether
Diaryl ether
Aminophenyl ether
Phenoxy compound
Aniline or substituted anilines
Phenol ether
Alkyl aryl ether
Fluorobenzene
Halobenzene
Aryl fluoride
Aryl halide
Ether
Organic nitrogen compound
Organofluoride
Organohalogen compound
Organonitrogen compound
Organooxygen compound
Primary amine
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
Amine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	4.89	ALOGPS
logP	4.7	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	19.74	ChemAxon
pKa (Strongest Basic)	2.53	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	53.71 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	99.72 m³·mol⁻¹	ChemAxon
Polarizability	37.44 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
DeepCCS	[M+H]+	194.067	30932474
DeepCCS	[M-H]-	191.709	30932474
DeepCCS	[M-2H]-	225.985	30932474
DeepCCS	[M+Na]+	201.488	30932474
AllCCS	[M+H]+	187.7	32859911
AllCCS	[M+H-H2O]+	184.9	32859911
AllCCS	[M+NH4]+	190.3	32859911
AllCCS	[M+Na]+	191.1	32859911
AllCCS	[M-H]-	184.3	32859911
AllCCS	[M+Na-2H]-	183.2	32859911
AllCCS	[M+HCOO]-	182.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-[4-[(2,5-Difluorophenyl)methoxy]phenoxy]-5-ethoxyaniline	CCOC1=CC(N)=C(OC2=CC=C(OCC3=C(F)C=CC(F)=C3)C=C2)C=C1	4467.5	Standard polar	33892256
2-[4-[(2,5-Difluorophenyl)methoxy]phenoxy]-5-ethoxyaniline	CCOC1=CC(N)=C(OC2=CC=C(OCC3=C(F)C=CC(F)=C3)C=C2)C=C1	3022.1	Standard non polar	33892256
2-[4-[(2,5-Difluorophenyl)methoxy]phenoxy]-5-ethoxyaniline	CCOC1=CC(N)=C(OC2=CC=C(OCC3=C(F)C=CC(F)=C3)C=C2)C=C1	2901.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-[4-[(2,5-Difluorophenyl)methoxy]phenoxy]-5-ethoxyaniline,1TMS,isomer #1	CCOC1=CC=C(OC2=CC=C(OCC3=CC(F)=CC=C3F)C=C2)C(N[Si](C)(C)C)=C1	3121.7	Semi standard non polar	33892256
2-[4-[(2,5-Difluorophenyl)methoxy]phenoxy]-5-ethoxyaniline,1TMS,isomer #1	CCOC1=CC=C(OC2=CC=C(OCC3=CC(F)=CC=C3F)C=C2)C(N[Si](C)(C)C)=C1	2741.7	Standard non polar	33892256
2-[4-[(2,5-Difluorophenyl)methoxy]phenoxy]-5-ethoxyaniline,1TMS,isomer #1	CCOC1=CC=C(OC2=CC=C(OCC3=CC(F)=CC=C3F)C=C2)C(N[Si](C)(C)C)=C1	3518.3	Standard polar	33892256
2-[4-[(2,5-Difluorophenyl)methoxy]phenoxy]-5-ethoxyaniline,2TMS,isomer #1	CCOC1=CC=C(OC2=CC=C(OCC3=CC(F)=CC=C3F)C=C2)C(N([Si](C)(C)C)[Si](C)(C)C)=C1	2986.6	Semi standard non polar	33892256
2-[4-[(2,5-Difluorophenyl)methoxy]phenoxy]-5-ethoxyaniline,2TMS,isomer #1	CCOC1=CC=C(OC2=CC=C(OCC3=CC(F)=CC=C3F)C=C2)C(N([Si](C)(C)C)[Si](C)(C)C)=C1	2657.1	Standard non polar	33892256
2-[4-[(2,5-Difluorophenyl)methoxy]phenoxy]-5-ethoxyaniline,2TMS,isomer #1	CCOC1=CC=C(OC2=CC=C(OCC3=CC(F)=CC=C3F)C=C2)C(N([Si](C)(C)C)[Si](C)(C)C)=C1	3298.5	Standard polar	33892256
2-[4-[(2,5-Difluorophenyl)methoxy]phenoxy]-5-ethoxyaniline,1TBDMS,isomer #1	CCOC1=CC=C(OC2=CC=C(OCC3=CC(F)=CC=C3F)C=C2)C(N[Si](C)(C)C(C)(C)C)=C1	3310.4	Semi standard non polar	33892256
2-[4-[(2,5-Difluorophenyl)methoxy]phenoxy]-5-ethoxyaniline,1TBDMS,isomer #1	CCOC1=CC=C(OC2=CC=C(OCC3=CC(F)=CC=C3F)C=C2)C(N[Si](C)(C)C(C)(C)C)=C1	2933.6	Standard non polar	33892256
2-[4-[(2,5-Difluorophenyl)methoxy]phenoxy]-5-ethoxyaniline,1TBDMS,isomer #1	CCOC1=CC=C(OC2=CC=C(OCC3=CC(F)=CC=C3F)C=C2)C(N[Si](C)(C)C(C)(C)C)=C1	3623.4	Standard polar	33892256
2-[4-[(2,5-Difluorophenyl)methoxy]phenoxy]-5-ethoxyaniline,2TBDMS,isomer #1	CCOC1=CC=C(OC2=CC=C(OCC3=CC(F)=CC=C3F)C=C2)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	3417.2	Semi standard non polar	33892256
2-[4-[(2,5-Difluorophenyl)methoxy]phenoxy]-5-ethoxyaniline,2TBDMS,isomer #1	CCOC1=CC=C(OC2=CC=C(OCC3=CC(F)=CC=C3F)C=C2)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	3002.1	Standard non polar	33892256
2-[4-[(2,5-Difluorophenyl)methoxy]phenoxy]-5-ethoxyaniline,2TBDMS,isomer #1	CCOC1=CC=C(OC2=CC=C(OCC3=CC(F)=CC=C3F)C=C2)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	3447.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[4-[(2,5-Difluorophenyl)methoxy]phenoxy]-5-ethoxyaniline GC-MS (Non-derivatized) - 70eV, Positive	splash10-004l-0926000000-250953d22a7ae0d620e5	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[4-[(2,5-Difluorophenyl)methoxy]phenoxy]-5-ethoxyaniline GC-MS (Non-derivatized) - 70eV, Positive	Not Available	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

559140

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

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for 2-[4-[(2,5-Difluorophenyl)methoxy]phenoxy]-5-ethoxyaniline (HMDB0258196)

MOL for HMDB0258196 (2-[4-[(2,5-Difluorophenyl)methoxy]phenoxy]-5-ethoxyaniline)

3D MOL for HMDB0258196 (2-[4-[(2,5-Difluorophenyl)methoxy]phenoxy]-5-ethoxyaniline)

3D SDF for HMDB0258196 (2-[4-[(2,5-Difluorophenyl)methoxy]phenoxy]-5-ethoxyaniline)

3D-SDF for HMDB0258196 (2-[4-[(2,5-Difluorophenyl)methoxy]phenoxy]-5-ethoxyaniline)

PDB for HMDB0258196 (2-[4-[(2,5-Difluorophenyl)methoxy]phenoxy]-5-ethoxyaniline)

3D PDB for HMDB0258196 (2-[4-[(2,5-Difluorophenyl)methoxy]phenoxy]-5-ethoxyaniline)

SMILES for HMDB0258196 (2-[4-[(2,5-Difluorophenyl)methoxy]phenoxy]-5-ethoxyaniline)

INCHI for HMDB0258196 (2-[4-[(2,5-Difluorophenyl)methoxy]phenoxy]-5-ethoxyaniline)

Structure for HMDB0258196 (2-[4-[(2,5-Difluorophenyl)methoxy]phenoxy]-5-ethoxyaniline)

3D Structure for HMDB0258196 (2-[4-[(2,5-Difluorophenyl)methoxy]phenoxy]-5-ethoxyaniline)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra