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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 03:54:11 UTC

Update Date

2021-09-26 23:00:12 UTC

HMDB ID

HMDB0249391

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Methyl 4-(2-(2-hydroxy-2-(3-chlorophenyl)ethylamino)propyl)phenoxyacetate

Description

methyl 2-[4-(2-{[2-(3-chlorophenyl)-2-hydroxyethyl]amino}propyl)phenoxy]acetate belongs to the class of organic compounds known as phenoxyacetic acid derivatives. Phenoxyacetic acid derivatives are compounds containing an anisole where the methane group is linked to an acetic acid or a derivative. Based on a literature review very few articles have been published on methyl 2-[4-(2-{[2-(3-chlorophenyl)-2-hydroxyethyl]amino}propyl)phenoxy]acetate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Methyl 4-(2-(2-hydroxy-2-(3-chlorophenyl)ethylamino)propyl)phenoxyacetate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Methyl 4-(2-(2-hydroxy-2-(3-chlorophenyl)ethylamino)propyl)phenoxyacetate 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


  Mrv1652309112105542D          

 26 27  0  0  0  0            999 V2000
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -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
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    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
   -0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    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
  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  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
  2 16  1  0  0  0  0
 16 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
 21 25  1  0  0  0  0
 18 26  1  0  0  0  0
M  END

HMDB0249992
     RDKit          3D
(4-{(R)-2-[(R)-2-(3-Chloro-phenyl)-2-hydroxy-ethylamino]-propyl}-phenoxy)-ace...
 50 51  0  0  0  0  0  0  0  0999 V2000
    8.9287    0.5629    2.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6413    0.4215    1.6042 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4659    0.0669    0.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4995   -0.1185   -0.4167 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1355   -0.1007   -0.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1580    0.1590    0.6342 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7912    0.0921    0.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3205   -0.2257   -0.9151 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9588   -0.2867   -1.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0314   -0.0272   -0.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4515   -0.0688   -0.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9419   -1.4643   -0.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7488   -1.8993    1.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1879   -1.7282   -0.8282 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3821   -1.1213   -0.5080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6181    0.2947   -0.8975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4876    0.3989   -2.2953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0611    0.6619   -0.5779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0100    0.1319   -1.4326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3298    0.4422   -1.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7030    1.2426   -0.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7072    1.7451    0.7132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1009    2.7676    2.0808 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.3756    1.4657    0.4945 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5017    0.2896    1.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8609    0.3513    1.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6460    0.0543    1.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9270    0.1381    3.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2565    1.6197    2.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9841    0.5443   -1.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0440   -1.1619   -0.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0571   -0.4329   -1.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5949   -0.5363   -2.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7089    0.3441   -1.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8946    0.6497    0.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1389   -2.1204   -0.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3894   -2.7871    1.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0545   -1.0985    1.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2757   -2.1836    1.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1343   -2.2531   -1.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2440   -1.7275   -0.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6090   -1.2225    0.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9968    0.9853   -0.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6541    1.3380   -2.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6988   -0.4978   -2.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0935    0.0393   -1.8255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7480    1.4915    0.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5678    1.8444    1.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7493    0.4914    1.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2103    0.6036    2.3193 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 10 25  1  0
 25 26  2  0
 26  7  1  0
 24 18  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  5 30  1  0
  5 31  1  0
  8 32  1  0
  9 33  1  0
 11 34  1  0
 11 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 15 41  1  0
 15 42  1  0
 16 43  1  0
 17 44  1  0
 19 45  1  0
 20 46  1  0
 21 47  1  0
 24 48  1  0
 25 49  1  0
 26 50  1  0
M  END


  Mrv1652309112105542D          

 26 27  0  0  0  0            999 V2000
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -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
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    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
   -0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    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
  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  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
  2 16  1  0  0  0  0
 16 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
 21 25  1  0  0  0  0
 18 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249391

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)COC1=CC=C(CC(C)NCC(O)C2=CC(Cl)=CC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H24ClNO4/c1-14(22-12-19(23)16-4-3-5-17(21)11-16)10-15-6-8-18(9-7-15)26-13-20(24)25-2/h3-9,11,14,19,22-23H,10,12-13H2,1-2H3

> <INCHI_KEY>
ZFLBZHXQAMUEFS-UHFFFAOYSA-N

> <FORMULA>
C20H24ClNO4

> <MOLECULAR_WEIGHT>
377.87

> <EXACT_MASS>
377.139386

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
40.92180522320213

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 2-[4-(2-{[2-(3-chlorophenyl)-2-hydroxyethyl]amino}propyl)phenoxy]acetate

> <ALOGPS_LOGP>
3.77

> <JCHEM_LOGP>
3.4012198256666664

> <ALOGPS_LOGS>
-5.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.032810515622128

> <JCHEM_PKA_STRONGEST_BASIC>
9.64446342529646

> <JCHEM_POLAR_SURFACE_AREA>
67.79

> <JCHEM_REFRACTIVITY>
101.17660000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.77e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 4-(2-{[2-(3-chlorophenyl)-2-hydroxyethyl]amino}propyl)phenoxyacetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249992
     RDKit          3D
(4-{(R)-2-[(R)-2-(3-Chloro-phenyl)-2-hydroxy-ethylamino]-propyl}-phenoxy)-ace...
 50 51  0  0  0  0  0  0  0  0999 V2000
    8.9287    0.5629    2.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6413    0.4215    1.6042 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4659    0.0669    0.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4995   -0.1185   -0.4167 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1355   -0.1007   -0.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1580    0.1590    0.6342 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7912    0.0921    0.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3205   -0.2257   -0.9151 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9588   -0.2867   -1.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0314   -0.0272   -0.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4515   -0.0688   -0.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9419   -1.4643   -0.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7488   -1.8993    1.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1879   -1.7282   -0.8282 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3821   -1.1213   -0.5080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6181    0.2947   -0.8975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4876    0.3989   -2.2953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0611    0.6619   -0.5779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0100    0.1319   -1.4326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3298    0.4422   -1.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7030    1.2426   -0.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7072    1.7451    0.7132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1009    2.7676    2.0808 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.3756    1.4657    0.4945 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5017    0.2896    1.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8609    0.3513    1.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6460    0.0543    1.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9270    0.1381    3.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2565    1.6197    2.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9841    0.5443   -1.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0440   -1.1619   -0.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0571   -0.4329   -1.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5949   -0.5363   -2.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7089    0.3441   -1.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8946    0.6497    0.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1389   -2.1204   -0.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3894   -2.7871    1.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0545   -1.0985    1.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2757   -2.1836    1.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1343   -2.2531   -1.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2440   -1.7275   -0.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6090   -1.2225    0.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9968    0.9853   -0.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6541    1.3380   -2.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6988   -0.4978   -2.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0935    0.0393   -1.8255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7480    1.4915    0.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5678    1.8444    1.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7493    0.4914    1.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2103    0.6036    2.3193 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 10 25  1  0
 25 26  2  0
 26  7  1  0
 24 18  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  5 30  1  0
  5 31  1  0
  8 32  1  0
  9 33  1  0
 11 34  1  0
 11 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 15 41  1  0
 15 42  1  0
 16 43  1  0
 17 44  1  0
 19 45  1  0
 20 46  1  0
 21 47  1  0
 24 48  1  0
 25 49  1  0
 26 50  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       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.334 -10.010   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -4.001 -11.550   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       6.668  -6.930   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   25 Cl   UNK     0      14.670  -6.930   0.000  0.00  0.00          Cl+0
HETATM   26  O   UNK     0       9.336  -5.390   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   16                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8    4                                                       
CONECT   10    7   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14                                                            
CONECT   16    2   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   26                                                  
CONECT   19   18   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   25                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   19                                                       
CONECT   25   21                                                            
CONECT   26   18                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   54    0
END

COMPND    HMDB0249391
HETATM    1  C1  UNL     1       6.936  -2.758   0.078  1.00  0.00           C  
HETATM    2  O1  UNL     1       6.453  -2.045   1.206  1.00  0.00           O  
HETATM    3  C2  UNL     1       5.860  -0.796   1.101  1.00  0.00           C  
HETATM    4  O2  UNL     1       5.729  -0.246  -0.019  1.00  0.00           O  
HETATM    5  C3  UNL     1       5.376  -0.103   2.309  1.00  0.00           C  
HETATM    6  O3  UNL     1       4.743   1.091   1.939  1.00  0.00           O  
HETATM    7  C4  UNL     1       3.603   1.114   1.150  1.00  0.00           C  
HETATM    8  C5  UNL     1       3.049   2.345   0.810  1.00  0.00           C  
HETATM    9  C6  UNL     1       1.923   2.482   0.038  1.00  0.00           C  
HETATM   10  C7  UNL     1       1.299   1.352  -0.433  1.00  0.00           C  
HETATM   11  C8  UNL     1       0.086   1.486  -1.264  1.00  0.00           C  
HETATM   12  C9  UNL     1      -1.179   1.503  -0.483  1.00  0.00           C  
HETATM   13  C10 UNL     1      -1.249   2.647   0.507  1.00  0.00           C  
HETATM   14  N1  UNL     1      -1.526   0.308   0.201  1.00  0.00           N  
HETATM   15  C11 UNL     1      -1.766  -0.826  -0.628  1.00  0.00           C  
HETATM   16  C12 UNL     1      -2.971  -0.769  -1.491  1.00  0.00           C  
HETATM   17  O4  UNL     1      -2.999  -1.973  -2.239  1.00  0.00           O  
HETATM   18  C13 UNL     1      -4.261  -0.611  -0.819  1.00  0.00           C  
HETATM   19  C14 UNL     1      -4.458  -0.299   0.498  1.00  0.00           C  
HETATM   20  C15 UNL     1      -5.748  -0.178   0.993  1.00  0.00           C  
HETATM   21  C16 UNL     1      -6.874  -0.355   0.226  1.00  0.00           C  
HETATM   22  C17 UNL     1      -6.669  -0.670  -1.100  1.00  0.00           C  
HETATM   23 CL1  UNL     1      -8.096  -0.902  -2.098  1.00  0.00          CL  
HETATM   24  C18 UNL     1      -5.393  -0.794  -1.608  1.00  0.00           C  
HETATM   25  C19 UNL     1       1.828   0.124  -0.111  1.00  0.00           C  
HETATM   26  C20 UNL     1       2.959   0.003   0.667  1.00  0.00           C  
HETATM   27  H1  UNL     1       6.072  -2.992  -0.576  1.00  0.00           H  
HETATM   28  H2  UNL     1       7.376  -3.704   0.466  1.00  0.00           H  
HETATM   29  H3  UNL     1       7.703  -2.177  -0.455  1.00  0.00           H  
HETATM   30  H4  UNL     1       6.294   0.137   2.917  1.00  0.00           H  
HETATM   31  H5  UNL     1       4.685  -0.760   2.902  1.00  0.00           H  
HETATM   32  H6  UNL     1       3.552   3.236   1.189  1.00  0.00           H  
HETATM   33  H7  UNL     1       1.534   3.488  -0.196  1.00  0.00           H  
HETATM   34  H8  UNL     1       0.125   2.407  -1.902  1.00  0.00           H  
HETATM   35  H9  UNL     1       0.050   0.647  -1.983  1.00  0.00           H  
HETATM   36  H10 UNL     1      -2.010   1.704  -1.222  1.00  0.00           H  
HETATM   37  H11 UNL     1      -1.265   3.634  -0.011  1.00  0.00           H  
HETATM   38  H12 UNL     1      -2.230   2.556   1.025  1.00  0.00           H  
HETATM   39  H13 UNL     1      -0.473   2.573   1.271  1.00  0.00           H  
HETATM   40  H14 UNL     1      -0.887   0.046   0.974  1.00  0.00           H  
HETATM   41  H15 UNL     1      -1.805  -1.761  -0.016  1.00  0.00           H  
HETATM   42  H16 UNL     1      -0.885  -0.991  -1.302  1.00  0.00           H  
HETATM   43  H17 UNL     1      -2.842   0.032  -2.257  1.00  0.00           H  
HETATM   44  H18 UNL     1      -3.717  -2.541  -1.866  1.00  0.00           H  
HETATM   45  H19 UNL     1      -3.595  -0.157   1.131  1.00  0.00           H  
HETATM   46  H20 UNL     1      -5.864   0.067   2.026  1.00  0.00           H  
HETATM   47  H21 UNL     1      -7.858  -0.250   0.658  1.00  0.00           H  
HETATM   48  H22 UNL     1      -5.304  -1.039  -2.640  1.00  0.00           H  
HETATM   49  H23 UNL     1       1.363  -0.811  -0.464  1.00  0.00           H  
HETATM   50  H24 UNL     1       3.327  -0.965   0.902  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6   30   31
CONECT    6    7
CONECT    7    8    8   26
CONECT    8    9   32
CONECT    9   10   10   33
CONECT   10   11   25
CONECT   11   12   34   35
CONECT   12   13   14   36
CONECT   13   37   38   39
CONECT   14   15   40
CONECT   15   16   41   42
CONECT   16   17   18   43
CONECT   17   44
CONECT   18   19   19   24
CONECT   19   20   45
CONECT   20   21   21   46
CONECT   21   22   47
CONECT   22   23   24   24
CONECT   24   48
CONECT   25   26   26   49
CONECT   26   50
END

HMDB0249992
     RDKit          3D
(4-{(R)-2-[(R)-2-(3-Chloro-phenyl)-2-hydroxy-ethylamino]-propyl}-phenoxy)-ace...
 50 51  0  0  0  0  0  0  0  0999 V2000
    8.9287    0.5629    2.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6413    0.4215    1.6042 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4659    0.0669    0.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4995   -0.1185   -0.4167 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1355   -0.1007   -0.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1580    0.1590    0.6342 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7912    0.0921    0.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3205   -0.2257   -0.9151 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9588   -0.2867   -1.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0314   -0.0272   -0.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4515   -0.0688   -0.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9419   -1.4643   -0.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7488   -1.8993    1.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1879   -1.7282   -0.8282 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3821   -1.1213   -0.5080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6181    0.2947   -0.8975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4876    0.3989   -2.2953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0611    0.6619   -0.5779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0100    0.1319   -1.4326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3298    0.4422   -1.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7030    1.2426   -0.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7072    1.7451    0.7132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1009    2.7676    2.0808 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.3756    1.4657    0.4945 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5017    0.2896    1.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8609    0.3513    1.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6460    0.0543    1.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9270    0.1381    3.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2565    1.6197    2.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9841    0.5443   -1.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0440   -1.1619   -0.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0571   -0.4329   -1.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5949   -0.5363   -2.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7089    0.3441   -1.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8946    0.6497    0.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1389   -2.1204   -0.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3894   -2.7871    1.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0545   -1.0985    1.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2757   -2.1836    1.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1343   -2.2531   -1.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2440   -1.7275   -0.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6090   -1.2225    0.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9968    0.9853   -0.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6541    1.3380   -2.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6988   -0.4978   -2.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0935    0.0393   -1.8255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7480    1.4915    0.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5678    1.8444    1.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7493    0.4914    1.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2103    0.6036    2.3193 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 10 25  1  0
 25 26  2  0
 26  7  1  0
 24 18  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  5 30  1  0
  5 31  1  0
  8 32  1  0
  9 33  1  0
 11 34  1  0
 11 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 15 41  1  0
 15 42  1  0
 16 43  1  0
 17 44  1  0
 19 45  1  0
 20 46  1  0
 21 47  1  0
 24 48  1  0
 25 49  1  0
 26 50  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Methyl 2-[4-(2-{[2-(3-chlorophenyl)-2-hydroxyethyl]amino}propyl)phenoxy]acetic acid	Generator
Methyl 4-(2-(2-hydroxy-2-(3-chlorophenyl)ethylamino)propyl)phenoxyacetic acid	Generator
BRL 35135, Hydrombromide, (r,r)-(+-)-isomer	MeSH

Chemical Formula

C₂₀H₂₄ClNO₄

Average Molecular Weight

377.87

Monoisotopic Molecular Weight

377.139386

IUPAC Name

methyl 2-[4-(2-{[2-(3-chlorophenyl)-2-hydroxyethyl]amino}propyl)phenoxy]acetate

Traditional Name

methyl 4-(2-{[2-(3-chlorophenyl)-2-hydroxyethyl]amino}propyl)phenoxyacetate

CAS Registry Number

Not Available

SMILES

COC(=O)COC1=CC=C(CC(C)NCC(O)C2=CC(Cl)=CC=C2)C=C1

InChI Identifier

InChI=1S/C20H24ClNO4/c1-14(22-12-19(23)16-4-3-5-17(21)11-16)10-15-6-8-18(9-7-15)26-13-20(24)25-2/h3-9,11,14,19,22-23H,10,12-13H2,1-2H3

InChI Key

ZFLBZHXQAMUEFS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenoxyacetic acid derivatives. Phenoxyacetic acid derivatives are compounds containing an anisole where the methane group is linked to an acetic acid or a derivative.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenoxyacetic acid derivatives

Direct Parent

Phenoxyacetic acid derivatives

Alternative Parents

Substituents

Phenoxyacetate
Amphetamine or derivatives
Phenylpropane
Phenoxy compound
Phenol ether
Alkyl aryl ether
Aralkylamine
Chlorobenzene
Halobenzene
Aryl chloride
Aryl halide
Methyl ester
1,2-aminoalcohol
Amino acid or derivatives
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Secondary amine
Secondary aliphatic amine
Ether
Monocarboxylic acid or derivatives
Organic oxygen compound
Organooxygen compound
Alcohol
Organic nitrogen compound
Carbonyl group
Aromatic alcohol
Hydrocarbon derivative
Organic oxide
Amine
Organonitrogen compound
Organopnictogen 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	3.77	ALOGPS
logP	3.4	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	14.03	ChemAxon
pKa (Strongest Basic)	9.64	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	67.79 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	101.18 m³·mol⁻¹	ChemAxon
Polarizability	40.92 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]+	187.219	30932474
DeepCCS	[M-H]-	184.483	30932474
DeepCCS	[M-2H]-	219.52	30932474
DeepCCS	[M+Na]+	195.81	30932474
AllCCS	[M+H]+	191.3	32859911
AllCCS	[M+H-H2O]+	188.6	32859911
AllCCS	[M+NH4]+	193.8	32859911
AllCCS	[M+Na]+	194.5	32859911
AllCCS	[M-H]-	190.0	32859911
AllCCS	[M+Na-2H]-	190.4	32859911
AllCCS	[M+HCOO]-	191.0	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Methyl 4-(2-(2-hydroxy-2-(3-chlorophenyl)ethylamino)propyl)phenoxyacetate,1TMS,isomer #1	COC(=O)COC1=CC=C(CC(C)NCC(O[Si](C)(C)C)C2=CC=CC(Cl)=C2)C=C1	2827.2	Semi standard non polar	33892256
Methyl 4-(2-(2-hydroxy-2-(3-chlorophenyl)ethylamino)propyl)phenoxyacetate,1TMS,isomer #1	COC(=O)COC1=CC=C(CC(C)NCC(O[Si](C)(C)C)C2=CC=CC(Cl)=C2)C=C1	2710.7	Standard non polar	33892256
Methyl 4-(2-(2-hydroxy-2-(3-chlorophenyl)ethylamino)propyl)phenoxyacetate,1TMS,isomer #1	COC(=O)COC1=CC=C(CC(C)NCC(O[Si](C)(C)C)C2=CC=CC(Cl)=C2)C=C1	3706.8	Standard polar	33892256
Methyl 4-(2-(2-hydroxy-2-(3-chlorophenyl)ethylamino)propyl)phenoxyacetate,2TMS,isomer #1	COC(=O)COC1=CC=C(CC(C)N(CC(O[Si](C)(C)C)C2=CC=CC(Cl)=C2)[Si](C)(C)C)C=C1	2942.6	Semi standard non polar	33892256
Methyl 4-(2-(2-hydroxy-2-(3-chlorophenyl)ethylamino)propyl)phenoxyacetate,2TMS,isomer #1	COC(=O)COC1=CC=C(CC(C)N(CC(O[Si](C)(C)C)C2=CC=CC(Cl)=C2)[Si](C)(C)C)C=C1	2794.7	Standard non polar	33892256
Methyl 4-(2-(2-hydroxy-2-(3-chlorophenyl)ethylamino)propyl)phenoxyacetate,2TMS,isomer #1	COC(=O)COC1=CC=C(CC(C)N(CC(O[Si](C)(C)C)C2=CC=CC(Cl)=C2)[Si](C)(C)C)C=C1	3532.7	Standard polar	33892256
Methyl 4-(2-(2-hydroxy-2-(3-chlorophenyl)ethylamino)propyl)phenoxyacetate,2TBDMS,isomer #1	COC(=O)COC1=CC=C(CC(C)N(CC(O[Si](C)(C)C(C)(C)C)C2=CC=CC(Cl)=C2)[Si](C)(C)C(C)(C)C)C=C1	3404.2	Semi standard non polar	33892256
Methyl 4-(2-(2-hydroxy-2-(3-chlorophenyl)ethylamino)propyl)phenoxyacetate,2TBDMS,isomer #1	COC(=O)COC1=CC=C(CC(C)N(CC(O[Si](C)(C)C(C)(C)C)C2=CC=CC(Cl)=C2)[Si](C)(C)C(C)(C)C)C=C1	3188.1	Standard non polar	33892256
Methyl 4-(2-(2-hydroxy-2-(3-chlorophenyl)ethylamino)propyl)phenoxyacetate,2TBDMS,isomer #1	COC(=O)COC1=CC=C(CC(C)N(CC(O[Si](C)(C)C(C)(C)C)C2=CC=CC(Cl)=C2)[Si](C)(C)C(C)(C)C)C=C1	3647.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl 4-(2-(2-hydroxy-2-(3-chlorophenyl)ethylamino)propyl)phenoxyacetate GC-MS (Non-derivatized) - 70eV, Positive	splash10-01p6-2921000000-6404f257c0d14ae1f67e	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl 4-(2-(2-hydroxy-2-(3-chlorophenyl)ethylamino)propyl)phenoxyacetate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl 4-(2-(2-hydroxy-2-(3-chlorophenyl)ethylamino)propyl)phenoxyacetate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl 4-(2-(2-hydroxy-2-(3-chlorophenyl)ethylamino)propyl)phenoxyacetate GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl 4-(2-(2-hydroxy-2-(3-chlorophenyl)ethylamino)propyl)phenoxyacetate GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl 4-(2-(2-hydroxy-2-(3-chlorophenyl)ethylamino)propyl)phenoxyacetate GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	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 - Methyl 4-(2-(2-hydroxy-2-(3-chlorophenyl)ethylamino)propyl)phenoxyacetate 10V, Positive-QTOF	splash10-000i-0079000000-66a863d44401518dc45a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 4-(2-(2-hydroxy-2-(3-chlorophenyl)ethylamino)propyl)phenoxyacetate 20V, Positive-QTOF	splash10-0210-0798000000-eced2e9156ea987339e2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 4-(2-(2-hydroxy-2-(3-chlorophenyl)ethylamino)propyl)phenoxyacetate 40V, Positive-QTOF	splash10-01p2-0920000000-67d3ccf26aad134e05a7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 4-(2-(2-hydroxy-2-(3-chlorophenyl)ethylamino)propyl)phenoxyacetate 10V, Negative-QTOF	splash10-0f79-0059000000-1f3b65bf4dc754ed94ce	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 4-(2-(2-hydroxy-2-(3-chlorophenyl)ethylamino)propyl)phenoxyacetate 20V, Negative-QTOF	splash10-0019-1964000000-cac08d30e82a9c2124f0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 4-(2-(2-hydroxy-2-(3-chlorophenyl)ethylamino)propyl)phenoxyacetate 40V, Negative-QTOF	splash10-01q9-7910000000-6a475b4063f6c265884d	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

108976

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

122186

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 Methyl 4-(2-(2-hydroxy-2-(3-chlorophenyl)ethylamino)propyl)phenoxyacetate (HMDB0249391)

MOL for HMDB0249391 (Methyl 4-(2-(2-hydroxy-2-(3-chlorophenyl)ethylamino)propyl)phenoxyacetate)

3D MOL for HMDB0249391 (Methyl 4-(2-(2-hydroxy-2-(3-chlorophenyl)ethylamino)propyl)phenoxyacetate)

3D SDF for HMDB0249391 (Methyl 4-(2-(2-hydroxy-2-(3-chlorophenyl)ethylamino)propyl)phenoxyacetate)

3D-SDF for HMDB0249391 (Methyl 4-(2-(2-hydroxy-2-(3-chlorophenyl)ethylamino)propyl)phenoxyacetate)

PDB for HMDB0249391 (Methyl 4-(2-(2-hydroxy-2-(3-chlorophenyl)ethylamino)propyl)phenoxyacetate)

3D PDB for HMDB0249391 (Methyl 4-(2-(2-hydroxy-2-(3-chlorophenyl)ethylamino)propyl)phenoxyacetate)

SMILES for HMDB0249391 (Methyl 4-(2-(2-hydroxy-2-(3-chlorophenyl)ethylamino)propyl)phenoxyacetate)

INCHI for HMDB0249391 (Methyl 4-(2-(2-hydroxy-2-(3-chlorophenyl)ethylamino)propyl)phenoxyacetate)

Structure for HMDB0249391 (Methyl 4-(2-(2-hydroxy-2-(3-chlorophenyl)ethylamino)propyl)phenoxyacetate)

3D Structure for HMDB0249391 (Methyl 4-(2-(2-hydroxy-2-(3-chlorophenyl)ethylamino)propyl)phenoxyacetate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra