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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 11:46:52 UTC

Update Date

2021-09-26 23:06:31 UTC

HMDB ID

HMDB0253364

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-[3-[1-[[2-(3,4-Dichlorophenyl)acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]phenoxy]acetic acid

Description

2-[3-[1-[[2-(3,4-Dichlorophenyl)acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]phenoxy]acetic acid, also known as N(1)-(2-(N-methyl-3,4-dichlorophenylacetamido)-2-(3-carboxyphenyl)ethyl)pyrrolidine, 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 2-[3-[1-[[2-(3,4-Dichlorophenyl)acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]phenoxy]acetic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-[3-[1-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]phenoxy]acetic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-[3-[1-[[2-(3,4-Dichlorophenyl)acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]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

  Mrv1652309112113472D          

 31 33  0  0  0  0            999 V2000
    4.5079   -1.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954   -1.7605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -1.7605    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
    2.0329   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5480   -3.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7633   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7633   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5480   -1.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329   -1.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204   -0.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329    0.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -0.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7954   -0.3316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3829    0.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4421    0.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8546    1.0974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8546   -0.3316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954   -3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9829   -3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704   -4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454   -4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9829   -5.3329    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.8079   -3.9039    0.0000 Cl  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  1  0  0  0  0
  5  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
  5  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 12 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
 18 20  1  0  0  0  0
  2 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
 27 30  1  0  0  0  0
 26 31  1  0  0  0  0
M  END

HMDB0253364
     RDKit          3D
2-[3-[1-[[2-(3,4-Dichlorophenyl)acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]p...
 57 59  0  0  0  0  0  0  0  0999 V2000
    0.9462   -0.4434   -2.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0316   -0.1755   -0.6773 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1822   -0.6227    0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3016   -0.4250    1.2307 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2470   -1.3273   -0.7258 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3592   -1.7453    0.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2788   -2.9850    0.7672 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2904   -3.3821    1.5894 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3595   -2.5443    1.8029 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6507   -3.0650    2.8599 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.4628   -1.2901    1.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8438   -0.2629    1.5139 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4238   -0.9203    0.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0351    0.5417    0.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0584    1.9763   -0.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0397    2.7159    0.2888 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7396    2.9974    1.6532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3157    4.4725    1.6422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0301    5.0674    0.4733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4790    3.9051   -0.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2916   -0.1107    0.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8802   -0.4282    1.3228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1229   -1.0161    1.4184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8059   -1.2987    0.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2805   -1.0113   -0.9908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9507   -1.2906   -2.1725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2147   -1.9079   -2.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2287   -3.2740   -1.6501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1589   -3.7953   -1.2546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4016   -4.0028   -1.5435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0120   -0.4121   -1.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5082    0.3989   -2.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9578   -0.7069   -2.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3503   -1.3507   -2.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8896   -2.1775   -1.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6655   -0.5670   -1.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4267   -3.5984    0.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2213   -4.3495    2.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4863    0.0496   -0.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3926    0.6601    1.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3152    2.0172   -1.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9776    2.3901   -0.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0654    2.4129    2.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6754    2.9507    2.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6198    4.9903    2.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8009    4.5468    1.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9039    5.6846    0.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3926    5.7193   -0.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6009    3.8641   -0.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0887    3.9341   -1.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3023   -0.1846    2.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5160   -1.2331    2.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7868   -1.7499    0.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8948   -1.2554   -1.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6592   -1.8742   -3.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7387   -4.3206   -0.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6502   -0.1908   -2.0309 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  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  2  0
  2 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 14 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 25 31  2  0
 13  6  1  0
 20 16  1  0
 31 21  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  5 35  1  0
  5 36  1  0
  7 37  1  0
  8 38  1  0
 13 39  1  0
 14 40  1  0
 15 41  1  0
 15 42  1  0
 17 43  1  0
 17 44  1  0
 18 45  1  0
 18 46  1  0
 19 47  1  0
 19 48  1  0
 20 49  1  0
 20 50  1  0
 22 51  1  0
 23 52  1  0
 24 53  1  0
 27 54  1  0
 27 55  1  0
 30 56  1  0
 31 57  1  0
M  END

  Mrv1652309112113472D          

 31 33  0  0  0  0            999 V2000
    4.5079   -1.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954   -1.7605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -1.7605    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
    2.0329   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5480   -3.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7633   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7633   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5480   -1.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329   -1.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204   -0.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329    0.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -0.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7954   -0.3316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3829    0.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4421    0.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8546    1.0974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8546   -0.3316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954   -3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9829   -3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704   -4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454   -4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9829   -5.3329    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.8079   -3.9039    0.0000 Cl  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  1  0  0  0  0
  5  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
  5  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 12 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
 18 20  1  0  0  0  0
  2 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
 27 30  1  0  0  0  0
 26 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253364

> <DATABASE_NAME>
hmdb

> <SMILES>
CN(C(CN1CCCC1)C1=CC(OCC(O)=O)=CC=C1)C(=O)CC1=CC(Cl)=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H26Cl2N2O4/c1-26(22(28)12-16-7-8-19(24)20(25)11-16)21(14-27-9-2-3-10-27)17-5-4-6-18(13-17)31-15-23(29)30/h4-8,11,13,21H,2-3,9-10,12,14-15H2,1H3,(H,29,30)

> <INCHI_KEY>
JKYJSFISYHSNOE-UHFFFAOYSA-N

> <FORMULA>
C23H26Cl2N2O4

> <MOLECULAR_WEIGHT>
465.37

> <EXACT_MASS>
464.1269627

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
46.673088853900175

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3-{1-[2-(3,4-dichlorophenyl)-N-methylacetamido]-2-(pyrrolidin-1-yl)ethyl}phenoxy)acetic acid

> <ALOGPS_LOGP>
4.49

> <JCHEM_LOGP>
1.257090166231407

> <ALOGPS_LOGS>
-4.58

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1956010418532736

> <JCHEM_PKA_STRONGEST_BASIC>
8.355777269018558

> <JCHEM_POLAR_SURFACE_AREA>
70.08000000000001

> <JCHEM_REFRACTIVITY>
120.98149999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{1-[2-(3,4-dichlorophenyl)-N-methylacetamido]-2-(pyrrolidin-1-yl)ethyl}phenoxyacetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0253364
     RDKit          3D
2-[3-[1-[[2-(3,4-Dichlorophenyl)acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]p...
 57 59  0  0  0  0  0  0  0  0999 V2000
    0.9462   -0.4434   -2.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0316   -0.1755   -0.6773 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1822   -0.6227    0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3016   -0.4250    1.2307 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2470   -1.3273   -0.7258 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3592   -1.7453    0.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2788   -2.9850    0.7672 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2904   -3.3821    1.5894 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3595   -2.5443    1.8029 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6507   -3.0650    2.8599 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.4628   -1.2901    1.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8438   -0.2629    1.5139 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4238   -0.9203    0.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0351    0.5417    0.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0584    1.9763   -0.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0397    2.7159    0.2888 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7396    2.9974    1.6532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3157    4.4725    1.6422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0301    5.0674    0.4733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4790    3.9051   -0.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2916   -0.1107    0.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8802   -0.4282    1.3228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1229   -1.0161    1.4184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8059   -1.2987    0.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2805   -1.0113   -0.9908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9507   -1.2906   -2.1725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2147   -1.9079   -2.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2287   -3.2740   -1.6501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1589   -3.7953   -1.2546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4016   -4.0028   -1.5435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0120   -0.4121   -1.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5082    0.3989   -2.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9578   -0.7069   -2.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3503   -1.3507   -2.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8896   -2.1775   -1.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6655   -0.5670   -1.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4267   -3.5984    0.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2213   -4.3495    2.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4863    0.0496   -0.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3926    0.6601    1.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3152    2.0172   -1.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9776    2.3901   -0.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0654    2.4129    2.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6754    2.9507    2.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6198    4.9903    2.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8009    4.5468    1.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9039    5.6846    0.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3926    5.7193   -0.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6009    3.8641   -0.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0887    3.9341   -1.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3023   -0.1846    2.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5160   -1.2331    2.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7868   -1.7499    0.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8948   -1.2554   -1.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6592   -1.8742   -3.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7387   -4.3206   -0.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6502   -0.1908   -2.0309 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  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  2  0
  2 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 14 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 25 31  2  0
 13  6  1  0
 20 16  1  0
 31 21  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  5 35  1  0
  5 36  1  0
  7 37  1  0
  8 38  1  0
 13 39  1  0
 14 40  1  0
 15 41  1  0
 15 42  1  0
 17 43  1  0
 17 44  1  0
 18 45  1  0
 18 46  1  0
 19 47  1  0
 19 48  1  0
 20 49  1  0
 20 50  1  0
 22 51  1  0
 23 52  1  0
 24 53  1  0
 27 54  1  0
 27 55  1  0
 30 56  1  0
 31 57  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       8.415  -1.953   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       7.645  -3.286   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       6.105  -3.286   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       3.795  -4.620   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       2.890  -5.866   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.425  -5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.425  -3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.890  -3.374   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335  -1.953   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.795  -1.953   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.025  -0.619   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.795   0.715   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335   0.715   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.105  -0.619   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.485  -0.619   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.715   0.715   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.825   0.715   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -1.595   2.048   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -1.595  -0.619   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       8.415  -4.620   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       7.645  -5.954   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       9.955  -4.620   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.725  -5.954   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.265  -5.954   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.035  -7.287   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.265  -8.621   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.725  -8.621   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.955  -7.287   0.000  0.00  0.00           C+0
HETATM   30 Cl   UNK     0      13.035  -9.955   0.000  0.00  0.00          Cl+0
HETATM   31 Cl   UNK     0      14.575  -7.287   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1    3   21                                                  
CONECT    3    2    4   10                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    9                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    5                                                       
CONECT   10    3   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   16                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   10                                                       
CONECT   16   12   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21    2   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   31                                                  
CONECT   27   26   28   30                                                  
CONECT   28   27   29                                                       
CONECT   29   28   24                                                       
CONECT   30   27                                                            
CONECT   31   26                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   66    0
END

COMPND    HMDB0253364
HETATM    1  C1  UNL     1       0.946  -0.443  -2.094  1.00  0.00           C  
HETATM    2  N1  UNL     1       1.032  -0.175  -0.677  1.00  0.00           N  
HETATM    3  C2  UNL     1       2.182  -0.623   0.008  1.00  0.00           C  
HETATM    4  O1  UNL     1       2.302  -0.425   1.231  1.00  0.00           O  
HETATM    5  C3  UNL     1       3.247  -1.327  -0.726  1.00  0.00           C  
HETATM    6  C4  UNL     1       4.359  -1.745   0.170  1.00  0.00           C  
HETATM    7  C5  UNL     1       4.279  -2.985   0.767  1.00  0.00           C  
HETATM    8  C6  UNL     1       5.290  -3.382   1.589  1.00  0.00           C  
HETATM    9  C7  UNL     1       6.359  -2.544   1.803  1.00  0.00           C  
HETATM   10 CL1  UNL     1       7.651  -3.065   2.860  1.00  0.00          CL  
HETATM   11  C8  UNL     1       6.463  -1.290   1.212  1.00  0.00           C  
HETATM   12 CL2  UNL     1       7.844  -0.263   1.514  1.00  0.00          CL  
HETATM   13  C9  UNL     1       5.424  -0.920   0.388  1.00  0.00           C  
HETATM   14  C10 UNL     1       0.035   0.542   0.079  1.00  0.00           C  
HETATM   15  C11 UNL     1      -0.058   1.976  -0.435  1.00  0.00           C  
HETATM   16  N2  UNL     1      -1.040   2.716   0.289  1.00  0.00           N  
HETATM   17  C12 UNL     1      -0.740   2.997   1.653  1.00  0.00           C  
HETATM   18  C13 UNL     1      -0.316   4.472   1.642  1.00  0.00           C  
HETATM   19  C14 UNL     1      -1.030   5.067   0.473  1.00  0.00           C  
HETATM   20  C15 UNL     1      -1.479   3.905  -0.359  1.00  0.00           C  
HETATM   21  C16 UNL     1      -1.292  -0.111   0.089  1.00  0.00           C  
HETATM   22  C17 UNL     1      -1.880  -0.428   1.323  1.00  0.00           C  
HETATM   23  C18 UNL     1      -3.123  -1.016   1.418  1.00  0.00           C  
HETATM   24  C19 UNL     1      -3.806  -1.299   0.237  1.00  0.00           C  
HETATM   25  C20 UNL     1      -3.281  -1.011  -0.991  1.00  0.00           C  
HETATM   26  O2  UNL     1      -3.951  -1.291  -2.173  1.00  0.00           O  
HETATM   27  C21 UNL     1      -5.215  -1.908  -2.216  1.00  0.00           C  
HETATM   28  C22 UNL     1      -5.229  -3.274  -1.650  1.00  0.00           C  
HETATM   29  O3  UNL     1      -4.159  -3.795  -1.255  1.00  0.00           O  
HETATM   30  O4  UNL     1      -6.402  -4.003  -1.543  1.00  0.00           O  
HETATM   31  C23 UNL     1      -2.012  -0.412  -1.040  1.00  0.00           C  
HETATM   32  H1  UNL     1       0.508   0.399  -2.646  1.00  0.00           H  
HETATM   33  H2  UNL     1       1.958  -0.707  -2.513  1.00  0.00           H  
HETATM   34  H3  UNL     1       0.350  -1.351  -2.237  1.00  0.00           H  
HETATM   35  H4  UNL     1       2.890  -2.177  -1.311  1.00  0.00           H  
HETATM   36  H5  UNL     1       3.666  -0.567  -1.451  1.00  0.00           H  
HETATM   37  H6  UNL     1       3.427  -3.598   0.567  1.00  0.00           H  
HETATM   38  H7  UNL     1       5.221  -4.350   2.052  1.00  0.00           H  
HETATM   39  H8  UNL     1       5.486   0.050  -0.080  1.00  0.00           H  
HETATM   40  H9  UNL     1       0.393   0.660   1.155  1.00  0.00           H  
HETATM   41  H10 UNL     1      -0.315   2.017  -1.511  1.00  0.00           H  
HETATM   42  H11 UNL     1       0.978   2.390  -0.325  1.00  0.00           H  
HETATM   43  H12 UNL     1       0.065   2.413   2.104  1.00  0.00           H  
HETATM   44  H13 UNL     1      -1.675   2.951   2.251  1.00  0.00           H  
HETATM   45  H14 UNL     1      -0.620   4.990   2.570  1.00  0.00           H  
HETATM   46  H15 UNL     1       0.801   4.547   1.540  1.00  0.00           H  
HETATM   47  H16 UNL     1      -1.904   5.685   0.771  1.00  0.00           H  
HETATM   48  H17 UNL     1      -0.393   5.719  -0.157  1.00  0.00           H  
HETATM   49  H18 UNL     1      -2.601   3.864  -0.418  1.00  0.00           H  
HETATM   50  H19 UNL     1      -1.089   3.934  -1.397  1.00  0.00           H  
HETATM   51  H20 UNL     1      -1.302  -0.185   2.202  1.00  0.00           H  
HETATM   52  H21 UNL     1      -3.516  -1.233   2.391  1.00  0.00           H  
HETATM   53  H22 UNL     1      -4.787  -1.750   0.350  1.00  0.00           H  
HETATM   54  H23 UNL     1      -5.895  -1.255  -1.595  1.00  0.00           H  
HETATM   55  H24 UNL     1      -5.659  -1.874  -3.238  1.00  0.00           H  
HETATM   56  H25 UNL     1      -6.739  -4.321  -0.628  1.00  0.00           H  
HETATM   57  H26 UNL     1      -1.650  -0.191  -2.031  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3   14
CONECT    3    4    4    5
CONECT    5    6   35   36
CONECT    6    7    7   13
CONECT    7    8   37
CONECT    8    9    9   38
CONECT    9   10   11
CONECT   11   12   13   13
CONECT   13   39
CONECT   14   15   21   40
CONECT   15   16   41   42
CONECT   16   17   20
CONECT   17   18   43   44
CONECT   18   19   45   46
CONECT   19   20   47   48
CONECT   20   49   50
CONECT   21   22   22   31
CONECT   22   23   51
CONECT   23   24   24   52
CONECT   24   25   53
CONECT   25   26   31   31
CONECT   26   27
CONECT   27   28   54   55
CONECT   28   29   29   30
CONECT   30   56
CONECT   31   57
END

HMDB0253364
     RDKit          3D
2-[3-[1-[[2-(3,4-Dichlorophenyl)acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]p...
 57 59  0  0  0  0  0  0  0  0999 V2000
    0.9462   -0.4434   -2.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0316   -0.1755   -0.6773 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1822   -0.6227    0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3016   -0.4250    1.2307 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2470   -1.3273   -0.7258 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3592   -1.7453    0.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2788   -2.9850    0.7672 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2904   -3.3821    1.5894 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3595   -2.5443    1.8029 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6507   -3.0650    2.8599 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.4628   -1.2901    1.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8438   -0.2629    1.5139 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4238   -0.9203    0.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0351    0.5417    0.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0584    1.9763   -0.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0397    2.7159    0.2888 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7396    2.9974    1.6532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3157    4.4725    1.6422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0301    5.0674    0.4733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4790    3.9051   -0.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2916   -0.1107    0.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8802   -0.4282    1.3228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1229   -1.0161    1.4184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8059   -1.2987    0.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2805   -1.0113   -0.9908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9507   -1.2906   -2.1725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2147   -1.9079   -2.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2287   -3.2740   -1.6501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1589   -3.7953   -1.2546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4016   -4.0028   -1.5435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0120   -0.4121   -1.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5082    0.3989   -2.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9578   -0.7069   -2.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3503   -1.3507   -2.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8896   -2.1775   -1.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6655   -0.5670   -1.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4267   -3.5984    0.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2213   -4.3495    2.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4863    0.0496   -0.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3926    0.6601    1.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3152    2.0172   -1.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9776    2.3901   -0.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0654    2.4129    2.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6754    2.9507    2.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6198    4.9903    2.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8009    4.5468    1.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9039    5.6846    0.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3926    5.7193   -0.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6009    3.8641   -0.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0887    3.9341   -1.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3023   -0.1846    2.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5160   -1.2331    2.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7868   -1.7499    0.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8948   -1.2554   -1.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6592   -1.8742   -3.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7387   -4.3206   -0.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6502   -0.1908   -2.0309 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  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
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  2 14  1  0
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  1 32  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-[3-[1-[[2-(3,4-Dichlorophenyl)acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]phenoxy]acetate	Generator
2-(3-{1-[2-(3,4-dichlorophenyl)-N-methylacetamido]-2-(pyrrolidin-1-yl)ethyl}phenoxy)acetate	HMDB
N(1)-(2-(N-Methyl-3,4-dichlorophenylacetamido)-2-(3-carboxyphenyl)ethyl)pyrrolidine	HMDB

Chemical Formula

C₂₃H₂₆Cl₂N₂O₄

Average Molecular Weight

465.37

Monoisotopic Molecular Weight

464.1269627

IUPAC Name

2-(3-{1-[2-(3,4-dichlorophenyl)-N-methylacetamido]-2-(pyrrolidin-1-yl)ethyl}phenoxy)acetic acid

Traditional Name

3-{1-[2-(3,4-dichlorophenyl)-N-methylacetamido]-2-(pyrrolidin-1-yl)ethyl}phenoxyacetic acid

CAS Registry Number

Not Available

SMILES

CN(C(CN1CCCC1)C1=CC(OCC(O)=O)=CC=C1)C(=O)CC1=CC(Cl)=C(Cl)C=C1

InChI Identifier

InChI=1S/C23H26Cl2N2O4/c1-26(22(28)12-16-7-8-19(24)20(25)11-16)21(14-27-9-2-3-10-27)17-5-4-6-18(13-17)31-15-23(29)30/h4-8,11,13,21H,2-3,9-10,12,14-15H2,1H3,(H,29,30)

InChI Key

JKYJSFISYHSNOE-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
Phenylacetamide
Phenoxy compound
Phenol ether
1,2-dichlorobenzene
Alkyl aryl ether
Halobenzene
Chlorobenzene
Aralkylamine
Aryl chloride
Aryl halide
N-alkylpyrrolidine
Pyrrolidine
Tertiary carboxylic acid amide
Tertiary amine
Tertiary aliphatic amine
Carboxamide group
Amino acid
Amino acid or derivatives
Carboxylic acid derivative
Carboxylic acid
Azacycle
Organoheterocyclic compound
Ether
Monocarboxylic acid or derivatives
Organic oxygen compound
Amine
Organic nitrogen compound
Hydrocarbon derivative
Carbonyl group
Organopnictogen compound
Organooxygen compound
Organic oxide
Organohalogen compound
Organochloride
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	4.49	ALOGPS
logP	1.26	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	3.2	ChemAxon
pKa (Strongest Basic)	8.36	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	70.08 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	120.98 m³·mol⁻¹	ChemAxon
Polarizability	46.67 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	201.128	30932474
DeepCCS	[M-H]-	198.77	30932474
DeepCCS	[M-2H]-	232.582	30932474
DeepCCS	[M+Na]+	207.811	30932474
AllCCS	[M+H]+	205.1	32859911
AllCCS	[M+H-H2O]+	203.0	32859911
AllCCS	[M+NH4]+	206.9	32859911
AllCCS	[M+Na]+	207.4	32859911
AllCCS	[M-H]-	202.1	32859911
AllCCS	[M+Na-2H]-	202.7	32859911
AllCCS	[M+HCOO]-	203.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-[3-[1-[[2-(3,4-Dichlorophenyl)acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]phenoxy]acetic acid	CN(C(CN1CCCC1)C1=CC(OCC(O)=O)=CC=C1)C(=O)CC1=CC(Cl)=C(Cl)C=C1	4713.2	Standard polar	33892256
2-[3-[1-[[2-(3,4-Dichlorophenyl)acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]phenoxy]acetic acid	CN(C(CN1CCCC1)C1=CC(OCC(O)=O)=CC=C1)C(=O)CC1=CC(Cl)=C(Cl)C=C1	3458.7	Standard non polar	33892256
2-[3-[1-[[2-(3,4-Dichlorophenyl)acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]phenoxy]acetic acid	CN(C(CN1CCCC1)C1=CC(OCC(O)=O)=CC=C1)C(=O)CC1=CC(Cl)=C(Cl)C=C1	3688.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[3-[1-[[2-(3,4-Dichlorophenyl)acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]phenoxy]acetic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0536-7921000000-86aa841e4d55834a541b	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[3-[1-[[2-(3,4-Dichlorophenyl)acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]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 - 2-[3-[1-[[2-(3,4-Dichlorophenyl)acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]phenoxy]acetic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[3-[1-[[2-(3,4-Dichlorophenyl)acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]phenoxy]acetic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	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 - 2-[3-[1-[[2-(3,4-Dichlorophenyl)acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]phenoxy]acetic acid 10V, Positive-QTOF	splash10-00kb-2073900000-69ef007d946c67579afa	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[3-[1-[[2-(3,4-Dichlorophenyl)acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]phenoxy]acetic acid 20V, Positive-QTOF	splash10-0200-1294100000-78ea3145080e7b8ed829	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[3-[1-[[2-(3,4-Dichlorophenyl)acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]phenoxy]acetic acid 40V, Positive-QTOF	splash10-05gi-4947200000-41cab1086fe2a81b2b97	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[3-[1-[[2-(3,4-Dichlorophenyl)acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]phenoxy]acetic acid 10V, Negative-QTOF	splash10-03di-0002900000-02883d2e87baeeab9bfc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[3-[1-[[2-(3,4-Dichlorophenyl)acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]phenoxy]acetic acid 20V, Negative-QTOF	splash10-0wmi-1491800000-a1f20a9f31849081c923	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[3-[1-[[2-(3,4-Dichlorophenyl)acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]phenoxy]acetic acid 40V, Negative-QTOF	splash10-001i-4339300000-65c59023070a2128208c	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

3555

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3683

PDB ID

Not Available

ChEBI ID

91666

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-[3-[1-[[2-(3,4-Dichlorophenyl)acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]phenoxy]acetic acid (HMDB0253364)

MOL for HMDB0253364 (2-[3-[1-[[2-(3,4-Dichlorophenyl)acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]phenoxy]acetic acid)

3D MOL for HMDB0253364 (2-[3-[1-[[2-(3,4-Dichlorophenyl)acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]phenoxy]acetic acid)

3D SDF for HMDB0253364 (2-[3-[1-[[2-(3,4-Dichlorophenyl)acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]phenoxy]acetic acid)

3D-SDF for HMDB0253364 (2-[3-[1-[[2-(3,4-Dichlorophenyl)acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]phenoxy]acetic acid)

PDB for HMDB0253364 (2-[3-[1-[[2-(3,4-Dichlorophenyl)acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]phenoxy]acetic acid)

3D PDB for HMDB0253364 (2-[3-[1-[[2-(3,4-Dichlorophenyl)acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]phenoxy]acetic acid)

SMILES for HMDB0253364 (2-[3-[1-[[2-(3,4-Dichlorophenyl)acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]phenoxy]acetic acid)

INCHI for HMDB0253364 (2-[3-[1-[[2-(3,4-Dichlorophenyl)acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]phenoxy]acetic acid)

Structure for HMDB0253364 (2-[3-[1-[[2-(3,4-Dichlorophenyl)acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]phenoxy]acetic acid)

3D Structure for HMDB0253364 (2-[3-[1-[[2-(3,4-Dichlorophenyl)acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]phenoxy]acetic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra