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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:33:55 UTC

Update Date

2021-09-26 22:52:07 UTC

HMDB ID

HMDB0244403

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(4-(2-((2-(3-Chlorophenyl)-2-hydroxyethyl)amino)propyl)phenoxy)acetic acid

Description

(4-(2-((2-(3-Chlorophenyl)-2-hydroxyethyl)amino)propyl)phenoxy)acetic acid, also known as BRL-37344 sodium, 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 a significant number of articles have been published on (4-(2-((2-(3-Chlorophenyl)-2-hydroxyethyl)amino)propyl)phenoxy)acetic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). (4-(2-((2-(3-chlorophenyl)-2-hydroxyethyl)amino)propyl)phenoxy)acetic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (4-(2-((2-(3-Chlorophenyl)-2-hydroxyethyl)amino)propyl)phenoxy)acetic acid 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

  Mrv1652309102123342D          

 25 26  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
   -2.8579   -4.9500    0.0000 O   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
    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
  2 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 20 24  1  0  0  0  0
 17 25  1  0  0  0  0
M  END

HMDB0257519
     RDKit          3D
2-[4-[(2R)-2-[[2-(3-Chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]acetic ...
 47 48  0  0  0  0  0  0  0  0999 V2000
   -0.4735   -0.8819   -0.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4984   -0.7030    1.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4551    0.4128    1.3922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8538    0.2019    1.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3686    0.7406   -0.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6841    0.5270   -0.4595 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5048   -0.2369    0.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8349   -0.4762    0.0336 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4120    0.0814   -1.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4047    1.5576   -1.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9987    2.1408    0.0011 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8476    2.3711   -2.0661 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9996   -0.7993    1.5094 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6850   -0.5759    1.8392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7420   -0.3983    1.6053 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8141   -1.2924    1.5439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4869   -1.5220    0.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5189   -2.4789    0.5049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1422   -0.3577   -0.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8983    0.9226    0.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5768    1.9518   -0.6132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4793    1.7262   -1.6330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7114    0.4194   -2.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8498    0.0744   -3.3153 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.0483   -0.5984   -1.3917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5773   -1.9492   -0.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2524   -0.3167   -1.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5318   -0.6014   -0.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1112   -1.6278    1.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0930    1.4019    1.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3828    0.5280    2.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7753    1.3733   -0.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0591    0.9696   -1.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4340   -0.3053   -1.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8303   -0.1826   -2.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7794    2.2974   -2.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6368   -1.4073    2.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2886   -1.0198    2.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6094    0.1325    2.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6239   -0.8847    2.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6155   -2.2979    1.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8836   -1.9940   -0.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0772   -2.0479    1.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2212    1.2098    0.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3948    2.9750   -0.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9903    2.5553   -2.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2633   -1.6148   -1.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  7 13  1  0
 13 14  2  0
  2 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 14  4  1  0
 25 19  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  5 32  1  0
  6 33  1  0
  9 34  1  0
  9 35  1  0
 12 36  1  0
 13 37  1  0
 14 38  1  0
 15 39  1  0
 16 40  1  0
 16 41  1  0
 17 42  1  0
 18 43  1  0
 20 44  1  0
 21 45  1  0
 22 46  1  0
 25 47  1  0
M  END

  Mrv1652309102123342D          

 25 26  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
   -2.8579   -4.9500    0.0000 O   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
    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
  2 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 20 24  1  0  0  0  0
 17 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244403

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CC1=CC=C(OCC(O)=O)C=C1)NCC(O)C1=CC(Cl)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H22ClNO4/c1-13(21-11-18(22)15-3-2-4-16(20)10-15)9-14-5-7-17(8-6-14)25-12-19(23)24/h2-8,10,13,18,21-22H,9,11-12H2,1H3,(H,23,24)

> <INCHI_KEY>
ZGGNJJJYUVRADP-UHFFFAOYSA-N

> <FORMULA>
C19H22ClNO4

> <MOLECULAR_WEIGHT>
363.84

> <EXACT_MASS>
363.1237359

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
38.65868824735796

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.15

> <JCHEM_LOGP>
0.7830215360327298

> <ALOGPS_LOGS>
-4.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.032812779272703

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3408865293286727

> <JCHEM_PKA_STRONGEST_BASIC>
9.646769476584316

> <JCHEM_POLAR_SURFACE_AREA>
78.79

> <JCHEM_REFRACTIVITY>
96.4075

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.56e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0257519
     RDKit          3D
2-[4-[(2R)-2-[[2-(3-Chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]acetic ...
 47 48  0  0  0  0  0  0  0  0999 V2000
   -0.4735   -0.8819   -0.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4984   -0.7030    1.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4551    0.4128    1.3922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8538    0.2019    1.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3686    0.7406   -0.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6841    0.5270   -0.4595 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5048   -0.2369    0.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8349   -0.4762    0.0336 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4120    0.0814   -1.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4047    1.5576   -1.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9987    2.1408    0.0011 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8476    2.3711   -2.0661 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9996   -0.7993    1.5094 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6850   -0.5759    1.8392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7420   -0.3983    1.6053 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8141   -1.2924    1.5439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4869   -1.5220    0.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5189   -2.4789    0.5049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1422   -0.3577   -0.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8983    0.9226    0.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5768    1.9518   -0.6132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4793    1.7262   -1.6330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7114    0.4194   -2.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8498    0.0744   -3.3153 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.0483   -0.5984   -1.3917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5773   -1.9492   -0.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2524   -0.3167   -1.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5318   -0.6014   -0.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1112   -1.6278    1.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0930    1.4019    1.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3828    0.5280    2.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7753    1.3733   -0.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0591    0.9696   -1.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4340   -0.3053   -1.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8303   -0.1826   -2.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7794    2.2974   -2.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6368   -1.4073    2.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2886   -1.0198    2.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6094    0.1325    2.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6239   -0.8847    2.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6155   -2.2979    1.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8836   -1.9940   -0.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0772   -2.0479    1.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2212    1.2098    0.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3948    2.9750   -0.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9903    2.5553   -2.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2633   -1.6148   -1.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  7 13  1  0
 13 14  2  0
  2 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 14  4  1  0
 25 19  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  5 32  1  0
  6 33  1  0
  9 34  1  0
  9 35  1  0
 12 36  1  0
 13 37  1  0
 14 38  1  0
 15 39  1  0
 16 40  1  0
 16 41  1  0
 17 42  1  0
 18 43  1  0
 20 44  1  0
 21 45  1  0
 22 46  1  0
 25 47  1  0
M  END

HEADER    PROTEIN                                 10-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-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      -5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -4.001 -11.550   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0       6.668  -6.930   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   24 Cl   UNK     0      14.670  -6.930   0.000  0.00  0.00          Cl+0
HETATM   25  O   UNK     0       9.336  -5.390   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   15                                                  
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                                                            
CONECT   15    2   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   25                                                  
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   24                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   18                                                       
CONECT   24   20                                                            
CONECT   25   17                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   52    0
END

COMPND    HMDB0259458
HETATM    1  C1  UNL     1      -0.269  -1.607  -0.205  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.324  -0.829   1.062  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.305   0.547   0.928  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.735   0.501   0.546  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.736   0.435   1.493  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.084   0.395   1.178  1.00  0.00           C  
HETATM    7  C7  UNL     1       4.455   0.423  -0.155  1.00  0.00           C  
HETATM    8  O1  UNL     1       5.806   0.385  -0.550  1.00  0.00           O  
HETATM    9  C8  UNL     1       6.847   0.317   0.397  1.00  0.00           C  
HETATM   10  C9  UNL     1       8.135   0.294  -0.344  1.00  0.00           C  
HETATM   11  O2  UNL     1       9.221   0.229   0.309  1.00  0.00           O  
HETATM   12  O3  UNL     1       8.200   0.340  -1.739  1.00  0.00           O  
HETATM   13  C10 UNL     1       3.468   0.489  -1.116  1.00  0.00           C  
HETATM   14  C11 UNL     1       2.114   0.529  -0.778  1.00  0.00           C  
HETATM   15  N1  UNL     1      -1.604  -0.783   1.622  1.00  0.00           N  
HETATM   16  C12 UNL     1      -2.686  -0.162   0.993  1.00  0.00           C  
HETATM   17  C13 UNL     1      -3.273  -0.774  -0.227  1.00  0.00           C  
HETATM   18  O4  UNL     1      -3.716  -2.070   0.116  1.00  0.00           O  
HETATM   19  C14 UNL     1      -4.520  -0.060  -0.643  1.00  0.00           C  
HETATM   20  C15 UNL     1      -5.370  -0.753  -1.516  1.00  0.00           C  
HETATM   21  C16 UNL     1      -6.546  -0.179  -1.956  1.00  0.00           C  
HETATM   22  C17 UNL     1      -6.882   1.103  -1.522  1.00  0.00           C  
HETATM   23  C18 UNL     1      -6.059   1.782  -0.672  1.00  0.00           C  
HETATM   24 CL1  UNL     1      -6.493   3.378  -0.142  1.00  0.00          CL  
HETATM   25  C19 UNL     1      -4.878   1.177  -0.244  1.00  0.00           C  
HETATM   26  H1  UNL     1      -1.061  -2.373  -0.306  1.00  0.00           H  
HETATM   27  H2  UNL     1       0.684  -2.230  -0.267  1.00  0.00           H  
HETATM   28  H3  UNL     1      -0.331  -0.959  -1.115  1.00  0.00           H  
HETATM   29  H4  UNL     1       0.347  -1.362   1.818  1.00  0.00           H  
HETATM   30  H5  UNL     1      -0.242   1.208   0.245  1.00  0.00           H  
HETATM   31  H6  UNL     1       0.249   1.010   1.948  1.00  0.00           H  
HETATM   32  H7  UNL     1       2.483   0.412   2.549  1.00  0.00           H  
HETATM   33  H8  UNL     1       4.877   0.343   1.903  1.00  0.00           H  
HETATM   34  H9  UNL     1       6.809  -0.556   1.053  1.00  0.00           H  
HETATM   35  H10 UNL     1       6.870   1.213   1.056  1.00  0.00           H  
HETATM   36  H11 UNL     1       8.674  -0.380  -2.240  1.00  0.00           H  
HETATM   37  H12 UNL     1       3.744   0.511  -2.177  1.00  0.00           H  
HETATM   38  H13 UNL     1       1.412   0.583  -1.598  1.00  0.00           H  
HETATM   39  H14 UNL     1      -1.788  -1.379   2.440  1.00  0.00           H  
HETATM   40  H15 UNL     1      -3.535  -0.124   1.750  1.00  0.00           H  
HETATM   41  H16 UNL     1      -2.512   0.940   0.802  1.00  0.00           H  
HETATM   42  H17 UNL     1      -2.654  -0.830  -1.114  1.00  0.00           H  
HETATM   43  H18 UNL     1      -4.045  -2.082   1.051  1.00  0.00           H  
HETATM   44  H19 UNL     1      -5.149  -1.741  -1.874  1.00  0.00           H  
HETATM   45  H20 UNL     1      -7.239  -0.651  -2.621  1.00  0.00           H  
HETATM   46  H21 UNL     1      -7.798   1.578  -1.852  1.00  0.00           H  
HETATM   47  H22 UNL     1      -4.277   1.759   0.420  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3   15   29
CONECT    3    4   30   31
CONECT    4    5    5   14
CONECT    5    6   32
CONECT    6    7    7   33
CONECT    7    8   13
CONECT    8    9
CONECT    9   10   34   35
CONECT   10   11   11   12
CONECT   12   36
CONECT   13   14   14   37
CONECT   14   38
CONECT   15   16   39
CONECT   16   17   40   41
CONECT   17   18   19   42
CONECT   18   43
CONECT   19   20   20   25
CONECT   20   21   44
CONECT   21   22   22   45
CONECT   22   23   46
CONECT   23   24   25   25
CONECT   25   47
END

HMDB0257519
     RDKit          3D
2-[4-[(2R)-2-[[2-(3-Chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]acetic ...
 47 48  0  0  0  0  0  0  0  0999 V2000
   -0.4735   -0.8819   -0.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4984   -0.7030    1.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4551    0.4128    1.3922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8538    0.2019    1.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3686    0.7406   -0.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6841    0.5270   -0.4595 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5048   -0.2369    0.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8349   -0.4762    0.0336 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4120    0.0814   -1.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4047    1.5576   -1.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9987    2.1408    0.0011 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8476    2.3711   -2.0661 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9996   -0.7993    1.5094 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6850   -0.5759    1.8392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7420   -0.3983    1.6053 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8141   -1.2924    1.5439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4869   -1.5220    0.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5189   -2.4789    0.5049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1422   -0.3577   -0.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8983    0.9226    0.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5768    1.9518   -0.6132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4793    1.7262   -1.6330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7114    0.4194   -2.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8498    0.0744   -3.3153 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.0483   -0.5984   -1.3917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5773   -1.9492   -0.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2524   -0.3167   -1.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5318   -0.6014   -0.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1112   -1.6278    1.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0930    1.4019    1.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3828    0.5280    2.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7753    1.3733   -0.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0591    0.9696   -1.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4340   -0.3053   -1.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8303   -0.1826   -2.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7794    2.2974   -2.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6368   -1.4073    2.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2886   -1.0198    2.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6094    0.1325    2.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6239   -0.8847    2.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6155   -2.2979    1.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8836   -1.9940   -0.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0772   -2.0479    1.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2212    1.2098    0.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3948    2.9750   -0.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9903    2.5553   -2.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2633   -1.6148   -1.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  7 13  1  0
 13 14  2  0
  2 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 14  4  1  0
 25 19  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  5 32  1  0
  6 33  1  0
  9 34  1  0
  9 35  1  0
 12 36  1  0
 13 37  1  0
 14 38  1  0
 15 39  1  0
 16 40  1  0
 16 41  1  0
 17 42  1  0
 18 43  1  0
 20 44  1  0
 21 45  1  0
 22 46  1  0
 25 47  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(4-(2-((2-(3-Chlorophenyl)-2-hydroxyethyl)amino)propyl)phenoxy)acetate	Generator
2-[4-(2-{[2-(3-chlorophenyl)-2-hydroxyethyl]amino}propyl)phenoxy]acetate	HMDB
2-(4-((2R)-2-(((2R)-2-(3-Chlorophenyl)-2-hydroxyethyl)amino)propyl)phenoxy)acetic acid	HMDB
BRL 37344, (R,r)-(+-)-isomer	HMDB
BRL-37344 Sodium	HMDB
Sodium 2-(4-(2-((2-(3-chlorophenyl)-2-hydroxyethyl)amino)propyl)phenoxy)acetate	HMDB
2-(4-((2R)-2-(((2R)-2-(3-Chlorophenyl)-2-hydroxyethyl)amino)propyl)phenoxy)acetate	HMDB

Chemical Formula

C₁₉H₂₂ClNO₄

Average Molecular Weight

363.84

Monoisotopic Molecular Weight

363.1237359

IUPAC Name

2-[4-(2-{[2-(3-chlorophenyl)-2-hydroxyethyl]amino}propyl)phenoxy]acetic acid

Traditional Name

4-(2-{[2-(3-chlorophenyl)-2-hydroxyethyl]amino}propyl)phenoxyacetic acid

CAS Registry Number

Not Available

SMILES

CC(CC1=CC=C(OCC(O)=O)C=C1)NCC(O)C1=CC(Cl)=CC=C1

InChI Identifier

InChI=1S/C19H22ClNO4/c1-13(21-11-18(22)15-3-2-4-16(20)10-15)9-14-5-7-17(8-6-14)25-12-19(23)24/h2-8,10,13,18,21-22H,9,11-12H2,1H3,(H,23,24)

InChI Key

ZGGNJJJYUVRADP-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
1,2-aminoalcohol
Amino acid or derivatives
Amino acid
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Secondary amine
Secondary aliphatic amine
Ether
Monocarboxylic acid or derivatives
Amine
Organic oxygen compound
Alcohol
Organic nitrogen compound
Carbonyl group
Aromatic alcohol
Hydrocarbon derivative
Organopnictogen compound
Organooxygen compound
Organic oxide
Organohalogen compound
Organochloride
Organonitrogen compound
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)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.15	ALOGPS
logP	0.78	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	3.34	ChemAxon
pKa (Strongest Basic)	9.65	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	78.79 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	96.41 m³·mol⁻¹	ChemAxon
Polarizability	38.66 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]+	181.697	30932474
DeepCCS	[M-H]-	179.287	30932474
DeepCCS	[M-2H]-	213.633	30932474
DeepCCS	[M+Na]+	189.734	30932474
AllCCS	[M+H]+	186.6	32859911
AllCCS	[M+H-H2O]+	183.7	32859911
AllCCS	[M+NH4]+	189.2	32859911
AllCCS	[M+Na]+	189.9	32859911
AllCCS	[M-H]-	185.4	32859911
AllCCS	[M+Na-2H]-	185.7	32859911
AllCCS	[M+HCOO]-	186.1	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(4-(2-((2-(3-Chlorophenyl)-2-hydroxyethyl)amino)propyl)phenoxy)acetic acid,1TMS,isomer #1	CC(CC1=CC=C(OCC(=O)O[Si](C)(C)C)C=C1)NCC(O)C1=CC=CC(Cl)=C1	2955.4	Semi standard non polar	33892256
(4-(2-((2-(3-Chlorophenyl)-2-hydroxyethyl)amino)propyl)phenoxy)acetic acid,1TMS,isomer #1	CC(CC1=CC=C(OCC(=O)O[Si](C)(C)C)C=C1)NCC(O)C1=CC=CC(Cl)=C1	2751.2	Standard non polar	33892256
(4-(2-((2-(3-Chlorophenyl)-2-hydroxyethyl)amino)propyl)phenoxy)acetic acid,1TMS,isomer #1	CC(CC1=CC=C(OCC(=O)O[Si](C)(C)C)C=C1)NCC(O)C1=CC=CC(Cl)=C1	3916.0	Standard polar	33892256
(4-(2-((2-(3-Chlorophenyl)-2-hydroxyethyl)amino)propyl)phenoxy)acetic acid,1TMS,isomer #2	CC(CC1=CC=C(OCC(=O)O)C=C1)NCC(O[Si](C)(C)C)C1=CC=CC(Cl)=C1	2970.9	Semi standard non polar	33892256
(4-(2-((2-(3-Chlorophenyl)-2-hydroxyethyl)amino)propyl)phenoxy)acetic acid,1TMS,isomer #2	CC(CC1=CC=C(OCC(=O)O)C=C1)NCC(O[Si](C)(C)C)C1=CC=CC(Cl)=C1	2691.3	Standard non polar	33892256
(4-(2-((2-(3-Chlorophenyl)-2-hydroxyethyl)amino)propyl)phenoxy)acetic acid,1TMS,isomer #2	CC(CC1=CC=C(OCC(=O)O)C=C1)NCC(O[Si](C)(C)C)C1=CC=CC(Cl)=C1	3810.2	Standard polar	33892256
(4-(2-((2-(3-Chlorophenyl)-2-hydroxyethyl)amino)propyl)phenoxy)acetic acid,1TMS,isomer #3	CC(CC1=CC=C(OCC(=O)O)C=C1)N(CC(O)C1=CC=CC(Cl)=C1)[Si](C)(C)C	3095.8	Semi standard non polar	33892256
(4-(2-((2-(3-Chlorophenyl)-2-hydroxyethyl)amino)propyl)phenoxy)acetic acid,1TMS,isomer #3	CC(CC1=CC=C(OCC(=O)O)C=C1)N(CC(O)C1=CC=CC(Cl)=C1)[Si](C)(C)C	2855.4	Standard non polar	33892256
(4-(2-((2-(3-Chlorophenyl)-2-hydroxyethyl)amino)propyl)phenoxy)acetic acid,1TMS,isomer #3	CC(CC1=CC=C(OCC(=O)O)C=C1)N(CC(O)C1=CC=CC(Cl)=C1)[Si](C)(C)C	4040.6	Standard polar	33892256
(4-(2-((2-(3-Chlorophenyl)-2-hydroxyethyl)amino)propyl)phenoxy)acetic acid,2TMS,isomer #1	CC(CC1=CC=C(OCC(=O)O[Si](C)(C)C)C=C1)NCC(O[Si](C)(C)C)C1=CC=CC(Cl)=C1	2879.3	Semi standard non polar	33892256
(4-(2-((2-(3-Chlorophenyl)-2-hydroxyethyl)amino)propyl)phenoxy)acetic acid,2TMS,isomer #1	CC(CC1=CC=C(OCC(=O)O[Si](C)(C)C)C=C1)NCC(O[Si](C)(C)C)C1=CC=CC(Cl)=C1	2731.8	Standard non polar	33892256
(4-(2-((2-(3-Chlorophenyl)-2-hydroxyethyl)amino)propyl)phenoxy)acetic acid,2TMS,isomer #1	CC(CC1=CC=C(OCC(=O)O[Si](C)(C)C)C=C1)NCC(O[Si](C)(C)C)C1=CC=CC(Cl)=C1	3499.7	Standard polar	33892256
(4-(2-((2-(3-Chlorophenyl)-2-hydroxyethyl)amino)propyl)phenoxy)acetic acid,2TMS,isomer #2	CC(CC1=CC=C(OCC(=O)O[Si](C)(C)C)C=C1)N(CC(O)C1=CC=CC(Cl)=C1)[Si](C)(C)C	3025.6	Semi standard non polar	33892256
(4-(2-((2-(3-Chlorophenyl)-2-hydroxyethyl)amino)propyl)phenoxy)acetic acid,2TMS,isomer #2	CC(CC1=CC=C(OCC(=O)O[Si](C)(C)C)C=C1)N(CC(O)C1=CC=CC(Cl)=C1)[Si](C)(C)C	2839.0	Standard non polar	33892256
(4-(2-((2-(3-Chlorophenyl)-2-hydroxyethyl)amino)propyl)phenoxy)acetic acid,2TMS,isomer #2	CC(CC1=CC=C(OCC(=O)O[Si](C)(C)C)C=C1)N(CC(O)C1=CC=CC(Cl)=C1)[Si](C)(C)C	3731.4	Standard polar	33892256
(4-(2-((2-(3-Chlorophenyl)-2-hydroxyethyl)amino)propyl)phenoxy)acetic acid,2TMS,isomer #3	CC(CC1=CC=C(OCC(=O)O)C=C1)N(CC(O[Si](C)(C)C)C1=CC=CC(Cl)=C1)[Si](C)(C)C	3039.9	Semi standard non polar	33892256
(4-(2-((2-(3-Chlorophenyl)-2-hydroxyethyl)amino)propyl)phenoxy)acetic acid,2TMS,isomer #3	CC(CC1=CC=C(OCC(=O)O)C=C1)N(CC(O[Si](C)(C)C)C1=CC=CC(Cl)=C1)[Si](C)(C)C	2781.6	Standard non polar	33892256
(4-(2-((2-(3-Chlorophenyl)-2-hydroxyethyl)amino)propyl)phenoxy)acetic acid,2TMS,isomer #3	CC(CC1=CC=C(OCC(=O)O)C=C1)N(CC(O[Si](C)(C)C)C1=CC=CC(Cl)=C1)[Si](C)(C)C	3638.9	Standard polar	33892256
(4-(2-((2-(3-Chlorophenyl)-2-hydroxyethyl)amino)propyl)phenoxy)acetic acid,3TMS,isomer #1	CC(CC1=CC=C(OCC(=O)O[Si](C)(C)C)C=C1)N(CC(O[Si](C)(C)C)C1=CC=CC(Cl)=C1)[Si](C)(C)C	3003.2	Semi standard non polar	33892256
(4-(2-((2-(3-Chlorophenyl)-2-hydroxyethyl)amino)propyl)phenoxy)acetic acid,3TMS,isomer #1	CC(CC1=CC=C(OCC(=O)O[Si](C)(C)C)C=C1)N(CC(O[Si](C)(C)C)C1=CC=CC(Cl)=C1)[Si](C)(C)C	2805.4	Standard non polar	33892256
(4-(2-((2-(3-Chlorophenyl)-2-hydroxyethyl)amino)propyl)phenoxy)acetic acid,3TMS,isomer #1	CC(CC1=CC=C(OCC(=O)O[Si](C)(C)C)C=C1)N(CC(O[Si](C)(C)C)C1=CC=CC(Cl)=C1)[Si](C)(C)C	3357.6	Standard polar	33892256
(4-(2-((2-(3-Chlorophenyl)-2-hydroxyethyl)amino)propyl)phenoxy)acetic acid,1TBDMS,isomer #1	CC(CC1=CC=C(OCC(=O)O[Si](C)(C)C(C)(C)C)C=C1)NCC(O)C1=CC=CC(Cl)=C1	3218.2	Semi standard non polar	33892256
(4-(2-((2-(3-Chlorophenyl)-2-hydroxyethyl)amino)propyl)phenoxy)acetic acid,1TBDMS,isomer #1	CC(CC1=CC=C(OCC(=O)O[Si](C)(C)C(C)(C)C)C=C1)NCC(O)C1=CC=CC(Cl)=C1	3003.0	Standard non polar	33892256
(4-(2-((2-(3-Chlorophenyl)-2-hydroxyethyl)amino)propyl)phenoxy)acetic acid,1TBDMS,isomer #1	CC(CC1=CC=C(OCC(=O)O[Si](C)(C)C(C)(C)C)C=C1)NCC(O)C1=CC=CC(Cl)=C1	3939.9	Standard polar	33892256
(4-(2-((2-(3-Chlorophenyl)-2-hydroxyethyl)amino)propyl)phenoxy)acetic acid,1TBDMS,isomer #2	CC(CC1=CC=C(OCC(=O)O)C=C1)NCC(O[Si](C)(C)C(C)(C)C)C1=CC=CC(Cl)=C1	3232.8	Semi standard non polar	33892256
(4-(2-((2-(3-Chlorophenyl)-2-hydroxyethyl)amino)propyl)phenoxy)acetic acid,1TBDMS,isomer #2	CC(CC1=CC=C(OCC(=O)O)C=C1)NCC(O[Si](C)(C)C(C)(C)C)C1=CC=CC(Cl)=C1	2926.3	Standard non polar	33892256
(4-(2-((2-(3-Chlorophenyl)-2-hydroxyethyl)amino)propyl)phenoxy)acetic acid,1TBDMS,isomer #2	CC(CC1=CC=C(OCC(=O)O)C=C1)NCC(O[Si](C)(C)C(C)(C)C)C1=CC=CC(Cl)=C1	3865.8	Standard polar	33892256
(4-(2-((2-(3-Chlorophenyl)-2-hydroxyethyl)amino)propyl)phenoxy)acetic acid,1TBDMS,isomer #3	CC(CC1=CC=C(OCC(=O)O)C=C1)N(CC(O)C1=CC=CC(Cl)=C1)[Si](C)(C)C(C)(C)C	3346.0	Semi standard non polar	33892256
(4-(2-((2-(3-Chlorophenyl)-2-hydroxyethyl)amino)propyl)phenoxy)acetic acid,1TBDMS,isomer #3	CC(CC1=CC=C(OCC(=O)O)C=C1)N(CC(O)C1=CC=CC(Cl)=C1)[Si](C)(C)C(C)(C)C	3040.4	Standard non polar	33892256
(4-(2-((2-(3-Chlorophenyl)-2-hydroxyethyl)amino)propyl)phenoxy)acetic acid,1TBDMS,isomer #3	CC(CC1=CC=C(OCC(=O)O)C=C1)N(CC(O)C1=CC=CC(Cl)=C1)[Si](C)(C)C(C)(C)C	4057.6	Standard polar	33892256
(4-(2-((2-(3-Chlorophenyl)-2-hydroxyethyl)amino)propyl)phenoxy)acetic acid,2TBDMS,isomer #1	CC(CC1=CC=C(OCC(=O)O[Si](C)(C)C(C)(C)C)C=C1)NCC(O[Si](C)(C)C(C)(C)C)C1=CC=CC(Cl)=C1	3372.9	Semi standard non polar	33892256
(4-(2-((2-(3-Chlorophenyl)-2-hydroxyethyl)amino)propyl)phenoxy)acetic acid,2TBDMS,isomer #1	CC(CC1=CC=C(OCC(=O)O[Si](C)(C)C(C)(C)C)C=C1)NCC(O[Si](C)(C)C(C)(C)C)C1=CC=CC(Cl)=C1	3149.0	Standard non polar	33892256
(4-(2-((2-(3-Chlorophenyl)-2-hydroxyethyl)amino)propyl)phenoxy)acetic acid,2TBDMS,isomer #1	CC(CC1=CC=C(OCC(=O)O[Si](C)(C)C(C)(C)C)C=C1)NCC(O[Si](C)(C)C(C)(C)C)C1=CC=CC(Cl)=C1	3622.8	Standard polar	33892256
(4-(2-((2-(3-Chlorophenyl)-2-hydroxyethyl)amino)propyl)phenoxy)acetic acid,2TBDMS,isomer #2	CC(CC1=CC=C(OCC(=O)O[Si](C)(C)C(C)(C)C)C=C1)N(CC(O)C1=CC=CC(Cl)=C1)[Si](C)(C)C(C)(C)C	3512.9	Semi standard non polar	33892256
(4-(2-((2-(3-Chlorophenyl)-2-hydroxyethyl)amino)propyl)phenoxy)acetic acid,2TBDMS,isomer #2	CC(CC1=CC=C(OCC(=O)O[Si](C)(C)C(C)(C)C)C=C1)N(CC(O)C1=CC=CC(Cl)=C1)[Si](C)(C)C(C)(C)C	3232.7	Standard non polar	33892256
(4-(2-((2-(3-Chlorophenyl)-2-hydroxyethyl)amino)propyl)phenoxy)acetic acid,2TBDMS,isomer #2	CC(CC1=CC=C(OCC(=O)O[Si](C)(C)C(C)(C)C)C=C1)N(CC(O)C1=CC=CC(Cl)=C1)[Si](C)(C)C(C)(C)C	3819.8	Standard polar	33892256
(4-(2-((2-(3-Chlorophenyl)-2-hydroxyethyl)amino)propyl)phenoxy)acetic acid,2TBDMS,isomer #3	CC(CC1=CC=C(OCC(=O)O)C=C1)N(CC(O[Si](C)(C)C(C)(C)C)C1=CC=CC(Cl)=C1)[Si](C)(C)C(C)(C)C	3548.2	Semi standard non polar	33892256
(4-(2-((2-(3-Chlorophenyl)-2-hydroxyethyl)amino)propyl)phenoxy)acetic acid,2TBDMS,isomer #3	CC(CC1=CC=C(OCC(=O)O)C=C1)N(CC(O[Si](C)(C)C(C)(C)C)C1=CC=CC(Cl)=C1)[Si](C)(C)C(C)(C)C	3167.9	Standard non polar	33892256
(4-(2-((2-(3-Chlorophenyl)-2-hydroxyethyl)amino)propyl)phenoxy)acetic acid,2TBDMS,isomer #3	CC(CC1=CC=C(OCC(=O)O)C=C1)N(CC(O[Si](C)(C)C(C)(C)C)C1=CC=CC(Cl)=C1)[Si](C)(C)C(C)(C)C	3741.4	Standard polar	33892256
(4-(2-((2-(3-Chlorophenyl)-2-hydroxyethyl)amino)propyl)phenoxy)acetic acid,3TBDMS,isomer #1	CC(CC1=CC=C(OCC(=O)O[Si](C)(C)C(C)(C)C)C=C1)N(CC(O[Si](C)(C)C(C)(C)C)C1=CC=CC(Cl)=C1)[Si](C)(C)C(C)(C)C	3702.9	Semi standard non polar	33892256
(4-(2-((2-(3-Chlorophenyl)-2-hydroxyethyl)amino)propyl)phenoxy)acetic acid,3TBDMS,isomer #1	CC(CC1=CC=C(OCC(=O)O[Si](C)(C)C(C)(C)C)C=C1)N(CC(O[Si](C)(C)C(C)(C)C)C1=CC=CC(Cl)=C1)[Si](C)(C)C(C)(C)C	3380.6	Standard non polar	33892256
(4-(2-((2-(3-Chlorophenyl)-2-hydroxyethyl)amino)propyl)phenoxy)acetic acid,3TBDMS,isomer #1	CC(CC1=CC=C(OCC(=O)O[Si](C)(C)C(C)(C)C)C=C1)N(CC(O[Si](C)(C)C(C)(C)C)C1=CC=CC(Cl)=C1)[Si](C)(C)C(C)(C)C	3549.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (4-(2-((2-(3-Chlorophenyl)-2-hydroxyethyl)amino)propyl)phenoxy)acetic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-7921000000-e05a2f9ee0a4e78b8c6c	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (4-(2-((2-(3-Chlorophenyl)-2-hydroxyethyl)amino)propyl)phenoxy)acetic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (4-(2-((2-(3-Chlorophenyl)-2-hydroxyethyl)amino)propyl)phenoxy)acetic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (4-(2-((2-(3-Chlorophenyl)-2-hydroxyethyl)amino)propyl)phenoxy)acetic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4-(2-((2-(3-Chlorophenyl)-2-hydroxyethyl)amino)propyl)phenoxy)acetic acid 10V, Positive-QTOF	splash10-0002-0009000000-b6b15c26db2f13f96e31	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4-(2-((2-(3-Chlorophenyl)-2-hydroxyethyl)amino)propyl)phenoxy)acetic acid 20V, Positive-QTOF	splash10-01td-3459000000-1b90953abfcd232332d5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4-(2-((2-(3-Chlorophenyl)-2-hydroxyethyl)amino)propyl)phenoxy)acetic acid 40V, Positive-QTOF	splash10-01p2-0910000000-b95e75da757e34e3f8c6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4-(2-((2-(3-Chlorophenyl)-2-hydroxyethyl)amino)propyl)phenoxy)acetic acid 10V, Negative-QTOF	splash10-03di-2009000000-35e740503521e48fd257	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4-(2-((2-(3-Chlorophenyl)-2-hydroxyethyl)amino)propyl)phenoxy)acetic acid 20V, Negative-QTOF	splash10-0o93-7519000000-b6e5d574f9a374f88468	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4-(2-((2-(3-Chlorophenyl)-2-hydroxyethyl)amino)propyl)phenoxy)acetic acid 40V, Negative-QTOF	splash10-001i-9510000000-8cc33c3becb4efaaba5d	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

2343

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

2437

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 (4-(2-((2-(3-Chlorophenyl)-2-hydroxyethyl)amino)propyl)phenoxy)acetic acid (HMDB0244403)

MOL for HMDB0244403 ((4-(2-((2-(3-Chlorophenyl)-2-hydroxyethyl)amino)propyl)phenoxy)acetic acid)

3D MOL for HMDB0244403 ((4-(2-((2-(3-Chlorophenyl)-2-hydroxyethyl)amino)propyl)phenoxy)acetic acid)

3D SDF for HMDB0244403 ((4-(2-((2-(3-Chlorophenyl)-2-hydroxyethyl)amino)propyl)phenoxy)acetic acid)

3D-SDF for HMDB0244403 ((4-(2-((2-(3-Chlorophenyl)-2-hydroxyethyl)amino)propyl)phenoxy)acetic acid)

PDB for HMDB0244403 ((4-(2-((2-(3-Chlorophenyl)-2-hydroxyethyl)amino)propyl)phenoxy)acetic acid)

3D PDB for HMDB0244403 ((4-(2-((2-(3-Chlorophenyl)-2-hydroxyethyl)amino)propyl)phenoxy)acetic acid)

SMILES for HMDB0244403 ((4-(2-((2-(3-Chlorophenyl)-2-hydroxyethyl)amino)propyl)phenoxy)acetic acid)

INCHI for HMDB0244403 ((4-(2-((2-(3-Chlorophenyl)-2-hydroxyethyl)amino)propyl)phenoxy)acetic acid)

Structure for HMDB0244403 ((4-(2-((2-(3-Chlorophenyl)-2-hydroxyethyl)amino)propyl)phenoxy)acetic acid)

3D Structure for HMDB0244403 ((4-(2-((2-(3-Chlorophenyl)-2-hydroxyethyl)amino)propyl)phenoxy)acetic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra