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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 16:30:41 UTC

Update Date

2021-09-26 23:11:41 UTC

HMDB ID

HMDB0256189

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-Aminoethyl 2-[[2-[4-(4-chlorophenoxy)phenoxy]acetyl]amino]ethyl hydrogen phosphate

Description

N-(2-{[(2-aminoethoxy)(hydroxy)phosphoryl]oxy}ethyl)-2-[4-(4-chlorophenoxy)phenoxy]ethanimidic acid 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 N-(2-{[(2-aminoethoxy)(hydroxy)phosphoryl]oxy}ethyl)-2-[4-(4-chlorophenoxy)phenoxy]ethanimidic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-aminoethyl 2-[[2-[4-(4-chlorophenoxy)phenoxy]acetyl]amino]ethyl hydrogen phosphate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Aminoethyl 2-[[2-[4-(4-chlorophenoxy)phenoxy]acetyl]amino]ethyl hydrogen phosphate 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


  Mrv1652309112118302D          

 29 30  0  0  0  0            999 V2000
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
  3 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 26 29  1  0  0  0  0
M  END

HMDB0256189
     RDKit          3D
2-Aminoethyl 2-[[2-[4-(4-chlorophenoxy)phenoxy]acetyl]amino]ethyl hydrogen ph...
 51 52  0  0  0  0  0  0  0  0999 V2000
    8.1101    2.8011   -0.1616 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0136    1.3773   -0.3599 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9231    0.7447    0.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6636    1.2644    0.1327 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4431    0.5617    1.0279 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.0888    1.3734    2.2508 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9243   -0.9944    1.4786 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0708    0.4021    0.0328 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5251    0.2583   -1.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4905    0.1012   -2.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6585   -1.0478   -2.1324 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8136   -1.2530   -1.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7004   -0.4387   -0.1013 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0082   -2.5171   -0.9818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7989   -2.4943    0.1417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7959   -1.6006    0.4418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4686   -1.7785    1.6583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4871   -0.9409    2.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8834    0.1112    1.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9055    0.9754    1.6449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2412    0.7488    1.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0788    0.0284    2.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3965   -0.1805    1.7857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9383    0.3075    0.6141 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6233    0.0251    0.1895 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -8.0960    1.0272   -0.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7778    1.2390    0.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2248    0.2871    0.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2006   -0.5449   -0.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9445    2.9656    0.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2375    3.1245    0.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9598    0.8691   -0.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7952    1.1963   -1.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8810   -0.3410    0.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0811    0.8494    1.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1559   -1.4354    1.9571 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    1.1144   -1.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2199   -0.6210   -1.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9677    0.0174   -3.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8705    1.0331   -2.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6858   -1.7967   -2.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7172   -3.3536   -0.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5513   -2.5917   -1.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1929   -2.5977    2.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9803   -1.1152    3.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6544   -0.3561    3.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0216   -0.7564    2.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5033    1.4219   -1.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1192    1.8096   -0.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4956    1.0998   -0.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7141   -0.3793   -1.2891 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  2  0
  5  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 19 28  1  0
 28 29  2  0
 29 16  1  0
 27 21  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  7 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 14 42  1  0
 14 43  1  0
 17 44  1  0
 18 45  1  0
 22 46  1  0
 23 47  1  0
 26 48  1  0
 27 49  1  0
 28 50  1  0
 29 51  1  0
M  END


  Mrv1652309112118302D          

 29 30  0  0  0  0            999 V2000
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
  3 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256189

> <DATABASE_NAME>
hmdb

> <SMILES>
NCCOP(O)(=O)OCCNC(=O)COC1=CC=C(OC2=CC=C(Cl)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H22ClN2O7P/c19-14-1-3-16(4-2-14)28-17-7-5-15(6-8-17)25-13-18(22)21-10-12-27-29(23,24)26-11-9-20/h1-8H,9-13,20H2,(H,21,22)(H,23,24)

> <INCHI_KEY>
KGTCPALFAMCJQQ-UHFFFAOYSA-N

> <FORMULA>
C18H22ClN2O7P

> <MOLECULAR_WEIGHT>
444.8

> <EXACT_MASS>
444.0853158

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
42.890147695967684

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2-aminoethoxy)(2-{2-[4-(4-chlorophenoxy)phenoxy]acetamido}ethoxy)phosphinic acid

> <ALOGPS_LOGP>
1.65

> <JCHEM_LOGP>
0.5723417503931734

> <ALOGPS_LOGS>
-4.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.570065693130807

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8820375662075461

> <JCHEM_PKA_STRONGEST_BASIC>
9.999910414021306

> <JCHEM_POLAR_SURFACE_AREA>
129.34

> <JCHEM_REFRACTIVITY>
105.9676

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.11e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy(2-{2-[4-(4-chlorophenoxy)phenoxy]acetamido}ethoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0256189
     RDKit          3D
2-Aminoethyl 2-[[2-[4-(4-chlorophenoxy)phenoxy]acetyl]amino]ethyl hydrogen ph...
 51 52  0  0  0  0  0  0  0  0999 V2000
    8.1101    2.8011   -0.1616 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0136    1.3773   -0.3599 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9231    0.7447    0.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6636    1.2644    0.1327 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4431    0.5617    1.0279 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.0888    1.3734    2.2508 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9243   -0.9944    1.4786 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0708    0.4021    0.0328 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5251    0.2583   -1.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4905    0.1012   -2.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6585   -1.0478   -2.1324 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8136   -1.2530   -1.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7004   -0.4387   -0.1013 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0082   -2.5171   -0.9818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7989   -2.4943    0.1417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7959   -1.6006    0.4418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4686   -1.7785    1.6583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4871   -0.9409    2.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8834    0.1112    1.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9055    0.9754    1.6449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2412    0.7488    1.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0788    0.0284    2.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3965   -0.1805    1.7857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9383    0.3075    0.6141 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6233    0.0251    0.1895 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -8.0960    1.0272   -0.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7778    1.2390    0.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2248    0.2871    0.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2006   -0.5449   -0.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9445    2.9656    0.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2375    3.1245    0.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9598    0.8691   -0.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7952    1.1963   -1.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8810   -0.3410    0.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0811    0.8494    1.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1559   -1.4354    1.9571 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    1.1144   -1.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2199   -0.6210   -1.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9677    0.0174   -3.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8705    1.0331   -2.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6858   -1.7967   -2.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7172   -3.3536   -0.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5513   -2.5917   -1.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1929   -2.5977    2.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9803   -1.1152    3.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6544   -0.3561    3.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0216   -0.7564    2.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5033    1.4219   -1.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1192    1.8096   -0.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4956    1.0998   -0.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7141   -0.3793   -1.2891 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  2  0
  5  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 19 28  1  0
 28 29  2  0
 29 16  1  0
 27 21  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  7 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 14 42  1  0
 14 43  1  0
 17 44  1  0
 18 45  1  0
 22 46  1  0
 23 47  1  0
 26 48  1  0
 27 49  1  0
 28 50  1  0
 29 51  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      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0       0.000  -4.620   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   15  P   UNK     0       5.335  -4.620   0.000  0.00  0.00           P+0
HETATM   16  O   UNK     0       4.565  -3.286   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       6.105  -5.954   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       6.668  -3.850   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.336  -3.850   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      10.669  -4.620   0.000  0.00  0.00           N+0
HETATM   22  O   UNK     0      -9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0     -10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   29 Cl   UNK     0     -14.670  -5.390   0.000  0.00  0.00          Cl+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   22                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17   18                                             
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   15   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22    3   23                                                       
CONECT   23   22   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   29                                                  
CONECT   27   26   28                                                       
CONECT   28   27   23                                                       
CONECT   29   26                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   60    0
END

COMPND    HMDB0256189
HETATM    1  N1  UNL     1       8.110   2.801  -0.162  1.00  0.00           N  
HETATM    2  C1  UNL     1       8.014   1.377  -0.360  1.00  0.00           C  
HETATM    3  C2  UNL     1       6.923   0.745   0.445  1.00  0.00           C  
HETATM    4  O1  UNL     1       5.664   1.264   0.133  1.00  0.00           O  
HETATM    5  P1  UNL     1       4.443   0.562   1.028  1.00  0.00           P  
HETATM    6  O2  UNL     1       4.089   1.373   2.251  1.00  0.00           O  
HETATM    7  O3  UNL     1       4.924  -0.994   1.479  1.00  0.00           O  
HETATM    8  O4  UNL     1       3.071   0.402   0.033  1.00  0.00           O  
HETATM    9  C3  UNL     1       3.525   0.258  -1.261  1.00  0.00           C  
HETATM   10  C4  UNL     1       2.491   0.101  -2.315  1.00  0.00           C  
HETATM   11  N2  UNL     1       1.659  -1.048  -2.132  1.00  0.00           N  
HETATM   12  C5  UNL     1       0.814  -1.253  -1.033  1.00  0.00           C  
HETATM   13  O5  UNL     1       0.700  -0.439  -0.101  1.00  0.00           O  
HETATM   14  C6  UNL     1       0.008  -2.517  -0.982  1.00  0.00           C  
HETATM   15  O6  UNL     1      -0.799  -2.494   0.142  1.00  0.00           O  
HETATM   16  C7  UNL     1      -1.796  -1.601   0.442  1.00  0.00           C  
HETATM   17  C8  UNL     1      -2.469  -1.778   1.658  1.00  0.00           C  
HETATM   18  C9  UNL     1      -3.487  -0.941   2.060  1.00  0.00           C  
HETATM   19  C10 UNL     1      -3.883   0.111   1.272  1.00  0.00           C  
HETATM   20  O7  UNL     1      -4.906   0.975   1.645  1.00  0.00           O  
HETATM   21  C11 UNL     1      -6.241   0.749   1.313  1.00  0.00           C  
HETATM   22  C12 UNL     1      -7.079   0.028   2.139  1.00  0.00           C  
HETATM   23  C13 UNL     1      -8.396  -0.180   1.786  1.00  0.00           C  
HETATM   24  C14 UNL     1      -8.938   0.307   0.614  1.00  0.00           C  
HETATM   25 CL1  UNL     1     -10.623   0.025   0.189  1.00  0.00          CL  
HETATM   26  C15 UNL     1      -8.096   1.027  -0.208  1.00  0.00           C  
HETATM   27  C16 UNL     1      -6.778   1.239   0.140  1.00  0.00           C  
HETATM   28  C17 UNL     1      -3.225   0.287   0.078  1.00  0.00           C  
HETATM   29  C18 UNL     1      -2.201  -0.545  -0.340  1.00  0.00           C  
HETATM   30  H1  UNL     1       8.945   2.966   0.452  1.00  0.00           H  
HETATM   31  H2  UNL     1       7.237   3.125   0.299  1.00  0.00           H  
HETATM   32  H3  UNL     1       8.960   0.869  -0.119  1.00  0.00           H  
HETATM   33  H4  UNL     1       7.795   1.196  -1.436  1.00  0.00           H  
HETATM   34  H5  UNL     1       6.881  -0.341   0.229  1.00  0.00           H  
HETATM   35  H6  UNL     1       7.081   0.849   1.535  1.00  0.00           H  
HETATM   36  H7  UNL     1       4.156  -1.435   1.957  1.00  0.00           H  
HETATM   37  H8  UNL     1       4.200   1.114  -1.560  1.00  0.00           H  
HETATM   38  H9  UNL     1       4.220  -0.621  -1.243  1.00  0.00           H  
HETATM   39  H10 UNL     1       2.968   0.017  -3.338  1.00  0.00           H  
HETATM   40  H11 UNL     1       1.871   1.033  -2.365  1.00  0.00           H  
HETATM   41  H12 UNL     1       1.686  -1.797  -2.884  1.00  0.00           H  
HETATM   42  H13 UNL     1       0.717  -3.354  -0.899  1.00  0.00           H  
HETATM   43  H14 UNL     1      -0.551  -2.592  -1.937  1.00  0.00           H  
HETATM   44  H15 UNL     1      -2.193  -2.598   2.321  1.00  0.00           H  
HETATM   45  H16 UNL     1      -3.980  -1.115   3.010  1.00  0.00           H  
HETATM   46  H17 UNL     1      -6.654  -0.356   3.061  1.00  0.00           H  
HETATM   47  H18 UNL     1      -9.022  -0.756   2.471  1.00  0.00           H  
HETATM   48  H19 UNL     1      -8.503   1.422  -1.139  1.00  0.00           H  
HETATM   49  H20 UNL     1      -6.119   1.810  -0.517  1.00  0.00           H  
HETATM   50  H21 UNL     1      -3.496   1.100  -0.583  1.00  0.00           H  
HETATM   51  H22 UNL     1      -1.714  -0.379  -1.289  1.00  0.00           H  
CONECT    1    2   30   31
CONECT    2    3   32   33
CONECT    3    4   34   35
CONECT    4    5
CONECT    5    6    6    7    8
CONECT    7   36
CONECT    8    9
CONECT    9   10   37   38
CONECT   10   11   39   40
CONECT   11   12   41
CONECT   12   13   13   14
CONECT   14   15   42   43
CONECT   15   16
CONECT   16   17   17   29
CONECT   17   18   44
CONECT   18   19   19   45
CONECT   19   20   28
CONECT   20   21
CONECT   21   22   22   27
CONECT   22   23   46
CONECT   23   24   24   47
CONECT   24   25   26
CONECT   26   27   27   48
CONECT   27   49
CONECT   28   29   29   50
CONECT   29   51
END

HMDB0256189
     RDKit          3D
2-Aminoethyl 2-[[2-[4-(4-chlorophenoxy)phenoxy]acetyl]amino]ethyl hydrogen ph...
 51 52  0  0  0  0  0  0  0  0999 V2000
    8.1101    2.8011   -0.1616 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0136    1.3773   -0.3599 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9231    0.7447    0.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6636    1.2644    0.1327 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4431    0.5617    1.0279 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.0888    1.3734    2.2508 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9243   -0.9944    1.4786 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0708    0.4021    0.0328 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5251    0.2583   -1.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4905    0.1012   -2.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6585   -1.0478   -2.1324 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8136   -1.2530   -1.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7004   -0.4387   -0.1013 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0082   -2.5171   -0.9818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7989   -2.4943    0.1417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7959   -1.6006    0.4418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4686   -1.7785    1.6583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4871   -0.9409    2.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8834    0.1112    1.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9055    0.9754    1.6449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2412    0.7488    1.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0788    0.0284    2.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3965   -0.1805    1.7857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9383    0.3075    0.6141 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6233    0.0251    0.1895 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -8.0960    1.0272   -0.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7778    1.2390    0.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2248    0.2871    0.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2006   -0.5449   -0.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9445    2.9656    0.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2375    3.1245    0.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9598    0.8691   -0.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7952    1.1963   -1.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8810   -0.3410    0.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0811    0.8494    1.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1559   -1.4354    1.9571 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    1.1144   -1.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2199   -0.6210   -1.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9677    0.0174   -3.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8705    1.0331   -2.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6858   -1.7967   -2.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7172   -3.3536   -0.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5513   -2.5917   -1.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1929   -2.5977    2.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9803   -1.1152    3.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6544   -0.3561    3.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0216   -0.7564    2.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5033    1.4219   -1.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1192    1.8096   -0.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4956    1.0998   -0.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7141   -0.3793   -1.2891 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  2  0
  5  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 19 28  1  0
 28 29  2  0
 29 16  1  0
 27 21  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  7 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 14 42  1  0
 14 43  1  0
 17 44  1  0
 18 45  1  0
 22 46  1  0
 23 47  1  0
 26 48  1  0
 27 49  1  0
 28 50  1  0
 29 51  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-(2-{[(2-aminoethoxy)(hydroxy)phosphoryl]oxy}ethyl)-2-[4-(4-chlorophenoxy)phenoxy]ethanimidate	Generator
2-Aminoethyl 2-[[2-[4-(4-chlorophenoxy)phenoxy]acetyl]amino]ethyl hydrogen phosphoric acid	Generator
2-(4-(4'-Chlorophenoxy)phenoxyacetylamino)ethylphosphorylethanolamine	MeSH

Chemical Formula

C₁₈H₂₂ClN₂O₇P

Average Molecular Weight

444.8

Monoisotopic Molecular Weight

444.0853158

IUPAC Name

(2-aminoethoxy)(2-{2-[4-(4-chlorophenoxy)phenoxy]acetamido}ethoxy)phosphinic acid

Traditional Name

2-aminoethoxy(2-{2-[4-(4-chlorophenoxy)phenoxy]acetamido}ethoxy)phosphinic acid

CAS Registry Number

Not Available

SMILES

NCCOP(O)(=O)OCCNC(=O)COC1=CC=C(OC2=CC=C(Cl)C=C2)C=C1

InChI Identifier

InChI=1S/C18H22ClN2O7P/c19-14-1-3-16(4-2-14)28-17-7-5-15(6-8-17)25-13-18(22)21-10-12-27-29(23,24)26-11-9-20/h1-8H,9-13,20H2,(H,21,22)(H,23,24)

InChI Key

KGTCPALFAMCJQQ-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
Phenoxy compound
Phenol ether
Phosphoethanolamine
Alkyl aryl ether
Halobenzene
Dialkyl phosphate
Chlorobenzene
Organic phosphoric acid derivative
Aryl chloride
Aryl halide
Alkyl phosphate
Phosphoric acid ester
Carboxamide group
Amino acid or derivatives
Secondary carboxylic acid amide
Carboxylic acid derivative
Ether
Primary aliphatic amine
Organonitrogen compound
Amine
Organooxygen compound
Primary amine
Organic nitrogen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organohalogen compound
Organochloride
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	1.65	ALOGPS
logP	0.57	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	1.88	ChemAxon
pKa (Strongest Basic)	10	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	129.34 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	105.97 m³·mol⁻¹	ChemAxon
Polarizability	42.89 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]+	196.101	30932474
DeepCCS	[M-H]-	193.743	30932474
DeepCCS	[M-2H]-	227.561	30932474
DeepCCS	[M+Na]+	202.789	30932474
AllCCS	[M+H]+	193.1	32859911
AllCCS	[M+H-H2O]+	191.2	32859911
AllCCS	[M+NH4]+	194.8	32859911
AllCCS	[M+Na]+	195.3	32859911
AllCCS	[M-H]-	191.4	32859911
AllCCS	[M+Na-2H]-	192.0	32859911
AllCCS	[M+HCOO]-	192.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Aminoethyl 2-[[2-[4-(4-chlorophenoxy)phenoxy]acetyl]amino]ethyl hydrogen phosphate	NCCOP(O)(=O)OCCNC(=O)COC1=CC=C(OC2=CC=C(Cl)C=C2)C=C1	4719.1	Standard polar	33892256
2-Aminoethyl 2-[[2-[4-(4-chlorophenoxy)phenoxy]acetyl]amino]ethyl hydrogen phosphate	NCCOP(O)(=O)OCCNC(=O)COC1=CC=C(OC2=CC=C(Cl)C=C2)C=C1	3339.6	Standard non polar	33892256
2-Aminoethyl 2-[[2-[4-(4-chlorophenoxy)phenoxy]acetyl]amino]ethyl hydrogen phosphate	NCCOP(O)(=O)OCCNC(=O)COC1=CC=C(OC2=CC=C(Cl)C=C2)C=C1	3619.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Aminoethyl 2-[[2-[4-(4-chlorophenoxy)phenoxy]acetyl]amino]ethyl hydrogen phosphate,1TMS,isomer #1	C[Si](C)(C)OP(=O)(OCCN)OCCNC(=O)COC1=CC=C(OC2=CC=C(Cl)C=C2)C=C1	3636.4	Semi standard non polar	33892256
2-Aminoethyl 2-[[2-[4-(4-chlorophenoxy)phenoxy]acetyl]amino]ethyl hydrogen phosphate,1TMS,isomer #1	C[Si](C)(C)OP(=O)(OCCN)OCCNC(=O)COC1=CC=C(OC2=CC=C(Cl)C=C2)C=C1	3160.9	Standard non polar	33892256
2-Aminoethyl 2-[[2-[4-(4-chlorophenoxy)phenoxy]acetyl]amino]ethyl hydrogen phosphate,1TMS,isomer #1	C[Si](C)(C)OP(=O)(OCCN)OCCNC(=O)COC1=CC=C(OC2=CC=C(Cl)C=C2)C=C1	5310.5	Standard polar	33892256
2-Aminoethyl 2-[[2-[4-(4-chlorophenoxy)phenoxy]acetyl]amino]ethyl hydrogen phosphate,1TMS,isomer #2	C[Si](C)(C)NCCOP(=O)(O)OCCNC(=O)COC1=CC=C(OC2=CC=C(Cl)C=C2)C=C1	3729.8	Semi standard non polar	33892256
2-Aminoethyl 2-[[2-[4-(4-chlorophenoxy)phenoxy]acetyl]amino]ethyl hydrogen phosphate,1TMS,isomer #2	C[Si](C)(C)NCCOP(=O)(O)OCCNC(=O)COC1=CC=C(OC2=CC=C(Cl)C=C2)C=C1	3294.0	Standard non polar	33892256
2-Aminoethyl 2-[[2-[4-(4-chlorophenoxy)phenoxy]acetyl]amino]ethyl hydrogen phosphate,1TMS,isomer #2	C[Si](C)(C)NCCOP(=O)(O)OCCNC(=O)COC1=CC=C(OC2=CC=C(Cl)C=C2)C=C1	5569.0	Standard polar	33892256
2-Aminoethyl 2-[[2-[4-(4-chlorophenoxy)phenoxy]acetyl]amino]ethyl hydrogen phosphate,1TMS,isomer #3	C[Si](C)(C)N(CCOP(=O)(O)OCCN)C(=O)COC1=CC=C(OC2=CC=C(Cl)C=C2)C=C1	3698.3	Semi standard non polar	33892256
2-Aminoethyl 2-[[2-[4-(4-chlorophenoxy)phenoxy]acetyl]amino]ethyl hydrogen phosphate,1TMS,isomer #3	C[Si](C)(C)N(CCOP(=O)(O)OCCN)C(=O)COC1=CC=C(OC2=CC=C(Cl)C=C2)C=C1	3188.1	Standard non polar	33892256
2-Aminoethyl 2-[[2-[4-(4-chlorophenoxy)phenoxy]acetyl]amino]ethyl hydrogen phosphate,1TMS,isomer #3	C[Si](C)(C)N(CCOP(=O)(O)OCCN)C(=O)COC1=CC=C(OC2=CC=C(Cl)C=C2)C=C1	5841.0	Standard polar	33892256
2-Aminoethyl 2-[[2-[4-(4-chlorophenoxy)phenoxy]acetyl]amino]ethyl hydrogen phosphate,2TMS,isomer #1	C[Si](C)(C)NCCOP(=O)(OCCNC(=O)COC1=CC=C(OC2=CC=C(Cl)C=C2)C=C1)O[Si](C)(C)C	3667.7	Semi standard non polar	33892256
2-Aminoethyl 2-[[2-[4-(4-chlorophenoxy)phenoxy]acetyl]amino]ethyl hydrogen phosphate,2TMS,isomer #1	C[Si](C)(C)NCCOP(=O)(OCCNC(=O)COC1=CC=C(OC2=CC=C(Cl)C=C2)C=C1)O[Si](C)(C)C	3306.7	Standard non polar	33892256
2-Aminoethyl 2-[[2-[4-(4-chlorophenoxy)phenoxy]acetyl]amino]ethyl hydrogen phosphate,2TMS,isomer #1	C[Si](C)(C)NCCOP(=O)(OCCNC(=O)COC1=CC=C(OC2=CC=C(Cl)C=C2)C=C1)O[Si](C)(C)C	4623.7	Standard polar	33892256
2-Aminoethyl 2-[[2-[4-(4-chlorophenoxy)phenoxy]acetyl]amino]ethyl hydrogen phosphate,2TMS,isomer #2	C[Si](C)(C)OP(=O)(OCCN)OCCN(C(=O)COC1=CC=C(OC2=CC=C(Cl)C=C2)C=C1)[Si](C)(C)C	3660.8	Semi standard non polar	33892256
2-Aminoethyl 2-[[2-[4-(4-chlorophenoxy)phenoxy]acetyl]amino]ethyl hydrogen phosphate,2TMS,isomer #2	C[Si](C)(C)OP(=O)(OCCN)OCCN(C(=O)COC1=CC=C(OC2=CC=C(Cl)C=C2)C=C1)[Si](C)(C)C	3184.2	Standard non polar	33892256
2-Aminoethyl 2-[[2-[4-(4-chlorophenoxy)phenoxy]acetyl]amino]ethyl hydrogen phosphate,2TMS,isomer #2	C[Si](C)(C)OP(=O)(OCCN)OCCN(C(=O)COC1=CC=C(OC2=CC=C(Cl)C=C2)C=C1)[Si](C)(C)C	4983.6	Standard polar	33892256
2-Aminoethyl 2-[[2-[4-(4-chlorophenoxy)phenoxy]acetyl]amino]ethyl hydrogen phosphate,2TMS,isomer #3	C[Si](C)(C)N(CCOP(=O)(O)OCCNC(=O)COC1=CC=C(OC2=CC=C(Cl)C=C2)C=C1)[Si](C)(C)C	3866.7	Semi standard non polar	33892256
2-Aminoethyl 2-[[2-[4-(4-chlorophenoxy)phenoxy]acetyl]amino]ethyl hydrogen phosphate,2TMS,isomer #3	C[Si](C)(C)N(CCOP(=O)(O)OCCNC(=O)COC1=CC=C(OC2=CC=C(Cl)C=C2)C=C1)[Si](C)(C)C	3407.3	Standard non polar	33892256
2-Aminoethyl 2-[[2-[4-(4-chlorophenoxy)phenoxy]acetyl]amino]ethyl hydrogen phosphate,2TMS,isomer #3	C[Si](C)(C)N(CCOP(=O)(O)OCCNC(=O)COC1=CC=C(OC2=CC=C(Cl)C=C2)C=C1)[Si](C)(C)C	5234.4	Standard polar	33892256
2-Aminoethyl 2-[[2-[4-(4-chlorophenoxy)phenoxy]acetyl]amino]ethyl hydrogen phosphate,2TMS,isomer #4	C[Si](C)(C)NCCOP(=O)(O)OCCN(C(=O)COC1=CC=C(OC2=CC=C(Cl)C=C2)C=C1)[Si](C)(C)C	3716.4	Semi standard non polar	33892256
2-Aminoethyl 2-[[2-[4-(4-chlorophenoxy)phenoxy]acetyl]amino]ethyl hydrogen phosphate,2TMS,isomer #4	C[Si](C)(C)NCCOP(=O)(O)OCCN(C(=O)COC1=CC=C(OC2=CC=C(Cl)C=C2)C=C1)[Si](C)(C)C	3322.5	Standard non polar	33892256
2-Aminoethyl 2-[[2-[4-(4-chlorophenoxy)phenoxy]acetyl]amino]ethyl hydrogen phosphate,2TMS,isomer #4	C[Si](C)(C)NCCOP(=O)(O)OCCN(C(=O)COC1=CC=C(OC2=CC=C(Cl)C=C2)C=C1)[Si](C)(C)C	5194.1	Standard polar	33892256
2-Aminoethyl 2-[[2-[4-(4-chlorophenoxy)phenoxy]acetyl]amino]ethyl hydrogen phosphate,3TMS,isomer #1	C[Si](C)(C)OP(=O)(OCCNC(=O)COC1=CC=C(OC2=CC=C(Cl)C=C2)C=C1)OCCN([Si](C)(C)C)[Si](C)(C)C	3828.8	Semi standard non polar	33892256
2-Aminoethyl 2-[[2-[4-(4-chlorophenoxy)phenoxy]acetyl]amino]ethyl hydrogen phosphate,3TMS,isomer #1	C[Si](C)(C)OP(=O)(OCCNC(=O)COC1=CC=C(OC2=CC=C(Cl)C=C2)C=C1)OCCN([Si](C)(C)C)[Si](C)(C)C	3388.0	Standard non polar	33892256
2-Aminoethyl 2-[[2-[4-(4-chlorophenoxy)phenoxy]acetyl]amino]ethyl hydrogen phosphate,3TMS,isomer #1	C[Si](C)(C)OP(=O)(OCCNC(=O)COC1=CC=C(OC2=CC=C(Cl)C=C2)C=C1)OCCN([Si](C)(C)C)[Si](C)(C)C	4400.2	Standard polar	33892256
2-Aminoethyl 2-[[2-[4-(4-chlorophenoxy)phenoxy]acetyl]amino]ethyl hydrogen phosphate,3TMS,isomer #2	C[Si](C)(C)NCCOP(=O)(OCCN(C(=O)COC1=CC=C(OC2=CC=C(Cl)C=C2)C=C1)[Si](C)(C)C)O[Si](C)(C)C	3678.2	Semi standard non polar	33892256
2-Aminoethyl 2-[[2-[4-(4-chlorophenoxy)phenoxy]acetyl]amino]ethyl hydrogen phosphate,3TMS,isomer #2	C[Si](C)(C)NCCOP(=O)(OCCN(C(=O)COC1=CC=C(OC2=CC=C(Cl)C=C2)C=C1)[Si](C)(C)C)O[Si](C)(C)C	3314.0	Standard non polar	33892256
2-Aminoethyl 2-[[2-[4-(4-chlorophenoxy)phenoxy]acetyl]amino]ethyl hydrogen phosphate,3TMS,isomer #2	C[Si](C)(C)NCCOP(=O)(OCCN(C(=O)COC1=CC=C(OC2=CC=C(Cl)C=C2)C=C1)[Si](C)(C)C)O[Si](C)(C)C	4375.8	Standard polar	33892256
2-Aminoethyl 2-[[2-[4-(4-chlorophenoxy)phenoxy]acetyl]amino]ethyl hydrogen phosphate,3TMS,isomer #3	C[Si](C)(C)N(CCOP(=O)(O)OCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)COC1=CC=C(OC2=CC=C(Cl)C=C2)C=C1	3887.2	Semi standard non polar	33892256
2-Aminoethyl 2-[[2-[4-(4-chlorophenoxy)phenoxy]acetyl]amino]ethyl hydrogen phosphate,3TMS,isomer #3	C[Si](C)(C)N(CCOP(=O)(O)OCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)COC1=CC=C(OC2=CC=C(Cl)C=C2)C=C1	3432.0	Standard non polar	33892256
2-Aminoethyl 2-[[2-[4-(4-chlorophenoxy)phenoxy]acetyl]amino]ethyl hydrogen phosphate,3TMS,isomer #3	C[Si](C)(C)N(CCOP(=O)(O)OCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)COC1=CC=C(OC2=CC=C(Cl)C=C2)C=C1	4872.6	Standard polar	33892256
2-Aminoethyl 2-[[2-[4-(4-chlorophenoxy)phenoxy]acetyl]amino]ethyl hydrogen phosphate,4TMS,isomer #1	C[Si](C)(C)OP(=O)(OCCN(C(=O)COC1=CC=C(OC2=CC=C(Cl)C=C2)C=C1)[Si](C)(C)C)OCCN([Si](C)(C)C)[Si](C)(C)C	3872.3	Semi standard non polar	33892256
2-Aminoethyl 2-[[2-[4-(4-chlorophenoxy)phenoxy]acetyl]amino]ethyl hydrogen phosphate,4TMS,isomer #1	C[Si](C)(C)OP(=O)(OCCN(C(=O)COC1=CC=C(OC2=CC=C(Cl)C=C2)C=C1)[Si](C)(C)C)OCCN([Si](C)(C)C)[Si](C)(C)C	3412.8	Standard non polar	33892256
2-Aminoethyl 2-[[2-[4-(4-chlorophenoxy)phenoxy]acetyl]amino]ethyl hydrogen phosphate,4TMS,isomer #1	C[Si](C)(C)OP(=O)(OCCN(C(=O)COC1=CC=C(OC2=CC=C(Cl)C=C2)C=C1)[Si](C)(C)C)OCCN([Si](C)(C)C)[Si](C)(C)C	4194.9	Standard polar	33892256
2-Aminoethyl 2-[[2-[4-(4-chlorophenoxy)phenoxy]acetyl]amino]ethyl hydrogen phosphate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(=O)(OCCN)OCCNC(=O)COC1=CC=C(OC2=CC=C(Cl)C=C2)C=C1	3913.6	Semi standard non polar	33892256
2-Aminoethyl 2-[[2-[4-(4-chlorophenoxy)phenoxy]acetyl]amino]ethyl hydrogen phosphate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(=O)(OCCN)OCCNC(=O)COC1=CC=C(OC2=CC=C(Cl)C=C2)C=C1	3322.8	Standard non polar	33892256
2-Aminoethyl 2-[[2-[4-(4-chlorophenoxy)phenoxy]acetyl]amino]ethyl hydrogen phosphate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(=O)(OCCN)OCCNC(=O)COC1=CC=C(OC2=CC=C(Cl)C=C2)C=C1	5317.2	Standard polar	33892256
2-Aminoethyl 2-[[2-[4-(4-chlorophenoxy)phenoxy]acetyl]amino]ethyl hydrogen phosphate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCOP(=O)(O)OCCNC(=O)COC1=CC=C(OC2=CC=C(Cl)C=C2)C=C1	4028.2	Semi standard non polar	33892256
2-Aminoethyl 2-[[2-[4-(4-chlorophenoxy)phenoxy]acetyl]amino]ethyl hydrogen phosphate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCOP(=O)(O)OCCNC(=O)COC1=CC=C(OC2=CC=C(Cl)C=C2)C=C1	3480.3	Standard non polar	33892256
2-Aminoethyl 2-[[2-[4-(4-chlorophenoxy)phenoxy]acetyl]amino]ethyl hydrogen phosphate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCOP(=O)(O)OCCNC(=O)COC1=CC=C(OC2=CC=C(Cl)C=C2)C=C1	5487.1	Standard polar	33892256
2-Aminoethyl 2-[[2-[4-(4-chlorophenoxy)phenoxy]acetyl]amino]ethyl hydrogen phosphate,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(CCOP(=O)(O)OCCN)C(=O)COC1=CC=C(OC2=CC=C(Cl)C=C2)C=C1	3956.2	Semi standard non polar	33892256
2-Aminoethyl 2-[[2-[4-(4-chlorophenoxy)phenoxy]acetyl]amino]ethyl hydrogen phosphate,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(CCOP(=O)(O)OCCN)C(=O)COC1=CC=C(OC2=CC=C(Cl)C=C2)C=C1	3380.3	Standard non polar	33892256
2-Aminoethyl 2-[[2-[4-(4-chlorophenoxy)phenoxy]acetyl]amino]ethyl hydrogen phosphate,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(CCOP(=O)(O)OCCN)C(=O)COC1=CC=C(OC2=CC=C(Cl)C=C2)C=C1	5733.9	Standard polar	33892256
2-Aminoethyl 2-[[2-[4-(4-chlorophenoxy)phenoxy]acetyl]amino]ethyl hydrogen phosphate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCOP(=O)(OCCNC(=O)COC1=CC=C(OC2=CC=C(Cl)C=C2)C=C1)O[Si](C)(C)C(C)(C)C	4225.2	Semi standard non polar	33892256
2-Aminoethyl 2-[[2-[4-(4-chlorophenoxy)phenoxy]acetyl]amino]ethyl hydrogen phosphate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCOP(=O)(OCCNC(=O)COC1=CC=C(OC2=CC=C(Cl)C=C2)C=C1)O[Si](C)(C)C(C)(C)C	3622.8	Standard non polar	33892256
2-Aminoethyl 2-[[2-[4-(4-chlorophenoxy)phenoxy]acetyl]amino]ethyl hydrogen phosphate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCOP(=O)(OCCNC(=O)COC1=CC=C(OC2=CC=C(Cl)C=C2)C=C1)O[Si](C)(C)C(C)(C)C	4672.4	Standard polar	33892256
2-Aminoethyl 2-[[2-[4-(4-chlorophenoxy)phenoxy]acetyl]amino]ethyl hydrogen phosphate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OP(=O)(OCCN)OCCN(C(=O)COC1=CC=C(OC2=CC=C(Cl)C=C2)C=C1)[Si](C)(C)C(C)(C)C	4159.5	Semi standard non polar	33892256
2-Aminoethyl 2-[[2-[4-(4-chlorophenoxy)phenoxy]acetyl]amino]ethyl hydrogen phosphate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OP(=O)(OCCN)OCCN(C(=O)COC1=CC=C(OC2=CC=C(Cl)C=C2)C=C1)[Si](C)(C)C(C)(C)C	3513.3	Standard non polar	33892256
2-Aminoethyl 2-[[2-[4-(4-chlorophenoxy)phenoxy]acetyl]amino]ethyl hydrogen phosphate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OP(=O)(OCCN)OCCN(C(=O)COC1=CC=C(OC2=CC=C(Cl)C=C2)C=C1)[Si](C)(C)C(C)(C)C	4931.3	Standard polar	33892256
2-Aminoethyl 2-[[2-[4-(4-chlorophenoxy)phenoxy]acetyl]amino]ethyl hydrogen phosphate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(CCOP(=O)(O)OCCNC(=O)COC1=CC=C(OC2=CC=C(Cl)C=C2)C=C1)[Si](C)(C)C(C)(C)C	4383.3	Semi standard non polar	33892256
2-Aminoethyl 2-[[2-[4-(4-chlorophenoxy)phenoxy]acetyl]amino]ethyl hydrogen phosphate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(CCOP(=O)(O)OCCNC(=O)COC1=CC=C(OC2=CC=C(Cl)C=C2)C=C1)[Si](C)(C)C(C)(C)C	3693.6	Standard non polar	33892256
2-Aminoethyl 2-[[2-[4-(4-chlorophenoxy)phenoxy]acetyl]amino]ethyl hydrogen phosphate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(CCOP(=O)(O)OCCNC(=O)COC1=CC=C(OC2=CC=C(Cl)C=C2)C=C1)[Si](C)(C)C(C)(C)C	5074.6	Standard polar	33892256
2-Aminoethyl 2-[[2-[4-(4-chlorophenoxy)phenoxy]acetyl]amino]ethyl hydrogen phosphate,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NCCOP(=O)(O)OCCN(C(=O)COC1=CC=C(OC2=CC=C(Cl)C=C2)C=C1)[Si](C)(C)C(C)(C)C	4247.7	Semi standard non polar	33892256
2-Aminoethyl 2-[[2-[4-(4-chlorophenoxy)phenoxy]acetyl]amino]ethyl hydrogen phosphate,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NCCOP(=O)(O)OCCN(C(=O)COC1=CC=C(OC2=CC=C(Cl)C=C2)C=C1)[Si](C)(C)C(C)(C)C	3668.6	Standard non polar	33892256
2-Aminoethyl 2-[[2-[4-(4-chlorophenoxy)phenoxy]acetyl]amino]ethyl hydrogen phosphate,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NCCOP(=O)(O)OCCN(C(=O)COC1=CC=C(OC2=CC=C(Cl)C=C2)C=C1)[Si](C)(C)C(C)(C)C	5075.4	Standard polar	33892256
2-Aminoethyl 2-[[2-[4-(4-chlorophenoxy)phenoxy]acetyl]amino]ethyl hydrogen phosphate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(=O)(OCCNC(=O)COC1=CC=C(OC2=CC=C(Cl)C=C2)C=C1)OCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4559.5	Semi standard non polar	33892256
2-Aminoethyl 2-[[2-[4-(4-chlorophenoxy)phenoxy]acetyl]amino]ethyl hydrogen phosphate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(=O)(OCCNC(=O)COC1=CC=C(OC2=CC=C(Cl)C=C2)C=C1)OCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3779.4	Standard non polar	33892256
2-Aminoethyl 2-[[2-[4-(4-chlorophenoxy)phenoxy]acetyl]amino]ethyl hydrogen phosphate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(=O)(OCCNC(=O)COC1=CC=C(OC2=CC=C(Cl)C=C2)C=C1)OCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4458.4	Standard polar	33892256
2-Aminoethyl 2-[[2-[4-(4-chlorophenoxy)phenoxy]acetyl]amino]ethyl hydrogen phosphate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCOP(=O)(OCCN(C(=O)COC1=CC=C(OC2=CC=C(Cl)C=C2)C=C1)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4416.1	Semi standard non polar	33892256
2-Aminoethyl 2-[[2-[4-(4-chlorophenoxy)phenoxy]acetyl]amino]ethyl hydrogen phosphate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCOP(=O)(OCCN(C(=O)COC1=CC=C(OC2=CC=C(Cl)C=C2)C=C1)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3768.9	Standard non polar	33892256
2-Aminoethyl 2-[[2-[4-(4-chlorophenoxy)phenoxy]acetyl]amino]ethyl hydrogen phosphate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCOP(=O)(OCCN(C(=O)COC1=CC=C(OC2=CC=C(Cl)C=C2)C=C1)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4472.7	Standard polar	33892256
2-Aminoethyl 2-[[2-[4-(4-chlorophenoxy)phenoxy]acetyl]amino]ethyl hydrogen phosphate,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(CCOP(=O)(O)OCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)COC1=CC=C(OC2=CC=C(Cl)C=C2)C=C1	4561.3	Semi standard non polar	33892256
2-Aminoethyl 2-[[2-[4-(4-chlorophenoxy)phenoxy]acetyl]amino]ethyl hydrogen phosphate,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(CCOP(=O)(O)OCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)COC1=CC=C(OC2=CC=C(Cl)C=C2)C=C1	3861.7	Standard non polar	33892256
2-Aminoethyl 2-[[2-[4-(4-chlorophenoxy)phenoxy]acetyl]amino]ethyl hydrogen phosphate,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(CCOP(=O)(O)OCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)COC1=CC=C(OC2=CC=C(Cl)C=C2)C=C1	4779.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Aminoethyl 2-[[2-[4-(4-chlorophenoxy)phenoxy]acetyl]amino]ethyl hydrogen phosphate GC-MS (Non-derivatized) - 70eV, Positive	splash10-01wf-3930100000-3f8a500ead5bde37038d	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Aminoethyl 2-[[2-[4-(4-chlorophenoxy)phenoxy]acetyl]amino]ethyl hydrogen phosphate 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

166241

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-Aminoethyl 2-[[2-[4-(4-chlorophenoxy)phenoxy]acetyl]amino]ethyl hydrogen phosphate (HMDB0256189)

MOL for HMDB0256189 (2-Aminoethyl 2-[[2-[4-(4-chlorophenoxy)phenoxy]acetyl]amino]ethyl hydrogen phosphate)

3D MOL for HMDB0256189 (2-Aminoethyl 2-[[2-[4-(4-chlorophenoxy)phenoxy]acetyl]amino]ethyl hydrogen phosphate)

3D SDF for HMDB0256189 (2-Aminoethyl 2-[[2-[4-(4-chlorophenoxy)phenoxy]acetyl]amino]ethyl hydrogen phosphate)

3D-SDF for HMDB0256189 (2-Aminoethyl 2-[[2-[4-(4-chlorophenoxy)phenoxy]acetyl]amino]ethyl hydrogen phosphate)

PDB for HMDB0256189 (2-Aminoethyl 2-[[2-[4-(4-chlorophenoxy)phenoxy]acetyl]amino]ethyl hydrogen phosphate)

3D PDB for HMDB0256189 (2-Aminoethyl 2-[[2-[4-(4-chlorophenoxy)phenoxy]acetyl]amino]ethyl hydrogen phosphate)

SMILES for HMDB0256189 (2-Aminoethyl 2-[[2-[4-(4-chlorophenoxy)phenoxy]acetyl]amino]ethyl hydrogen phosphate)

INCHI for HMDB0256189 (2-Aminoethyl 2-[[2-[4-(4-chlorophenoxy)phenoxy]acetyl]amino]ethyl hydrogen phosphate)

Structure for HMDB0256189 (2-Aminoethyl 2-[[2-[4-(4-chlorophenoxy)phenoxy]acetyl]amino]ethyl hydrogen phosphate)

3D Structure for HMDB0256189 (2-Aminoethyl 2-[[2-[4-(4-chlorophenoxy)phenoxy]acetyl]amino]ethyl hydrogen phosphate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra