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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 23:18:44 UTC

Update Date

2021-09-26 22:55:15 UTC

HMDB ID

HMDB0246282

Secondary Accession Numbers

None

Metabolite Identification

Common Name

4-(2-(1-(4-Chlorocinnamyl)piperazin-4-yl)ethyl)benzoate

Description

4-(2-{4-[3-(4-chlorophenyl)prop-2-en-1-yl]piperazin-1-yl}ethyl)benzoic acid belongs to the class of organic compounds known as phenethylamines. Phenethylamines are compounds containing a phenethylamine moiety, which consists of a phenyl group substituted at the second position by an ethan-1-amine. Based on a literature review very few articles have been published on 4-(2-{4-[3-(4-chlorophenyl)prop-2-en-1-yl]piperazin-1-yl}ethyl)benzoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-(2-(1-(4-chlorocinnamyl)piperazin-4-yl)ethyl)benzoate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-(2-(1-(4-Chlorocinnamyl)piperazin-4-yl)ethyl)benzoate 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


  Mrv1652309112101192D          

 27 29  0  0  0  0            999 V2000
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 N   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
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8579   -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 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.8375    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
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
  3 18  1  0  0  0  0
 19 18  1  4  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
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 24 27  1  0  0  0  0
M  CHG  2   6   1  17  -1
M  END

HMDB0246282
     RDKit          3D
4-(2-(1-(4-Chlorocinnamyl)piperazin-4-yl)ethyl)benzoate
 52 54  0  0  0  0  0  0  0  0999 V2000
   -8.9186    0.0102   -1.9737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4680    0.0628   -0.8154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3541    0.0501    0.2357 O   0  0  0  0  0  1  0  0  0  0  0  0
   -7.0131    0.1361   -0.6154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4777    0.1963    0.6535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1047    0.2654    0.8197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2292    0.2772   -0.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7543    0.3538   -0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1564   -1.0321    0.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7302   -1.0016    0.3382 N   0  0  0  0  0  4  0  0  0  0  0  0
   -0.0131   -1.4795   -0.8142 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7243   -0.4617   -1.5987 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3785    0.5611   -0.8510 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7702    0.7648   -1.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3738    1.8133   -0.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3436    1.8161    0.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1719    0.7500    0.8672 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3593    1.0857    1.5389 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1898    0.1568    2.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8531   -1.1804    1.9538 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9361   -2.3652    2.6484 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7147   -1.5801    1.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8840   -0.5909    0.7775 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2655    0.3480    0.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2455    0.2693    0.8367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7705    0.2167   -1.5101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1554    0.1466   -1.6948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1464    0.1886    1.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7068    0.3114    1.8181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6149    0.9218    0.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3435    0.9098   -0.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4283   -1.5639   -0.8190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6324   -1.6007    0.9353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5239   -1.6852    1.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7701   -1.9518   -1.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6728   -2.3249   -0.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1127    0.0247   -2.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5320   -1.0102   -2.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3400   -0.1165   -1.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6406    1.2144   -2.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9131    2.8574   -0.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5823    2.8399    0.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6209    2.1139    1.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0830    0.4631    2.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4599   -2.6092    1.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9904   -0.9491    0.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6961   -0.6065    0.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6432    1.1808    1.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6893    1.1261    0.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3427    0.3525    1.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0976    0.2246   -2.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5652    0.1002   -2.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  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  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 13 24  1  0
 24 25  1  0
  7 26  1  0
 26 27  2  0
 27  4  1  0
 25 10  1  0
 23 17  1  0
  5 28  1  0
  6 29  1  0
  8 30  1  0
  8 31  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  0
 11 35  1  0
 11 36  1  0
 12 37  1  0
 12 38  1  0
 14 39  1  0
 14 40  1  0
 15 41  1  0
 16 42  1  0
 18 43  1  0
 19 44  1  0
 22 45  1  0
 23 46  1  0
 24 47  1  0
 24 48  1  0
 25 49  1  0
 25 50  1  0
 26 51  1  0
 27 52  1  0
M  CHG  2   3  -1  10   1
M  END


  Mrv1652309112101192D          

 27 29  0  0  0  0            999 V2000
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 N   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
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8579   -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 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.8375    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
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
  3 18  1  0  0  0  0
 19 18  1  4  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
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 24 27  1  0  0  0  0
M  CHG  2   6   1  17  -1
M  END
> <DATABASE_ID>
HMDB0246282

> <DATABASE_NAME>
hmdb

> <SMILES>
[O-]C(=O)C1=CC=C(CC[NH+]2CCN(CC=CC3=CC=C(Cl)C=C3)CC2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H25ClN2O2/c23-21-9-5-18(6-10-21)2-1-12-24-14-16-25(17-15-24)13-11-19-3-7-20(8-4-19)22(26)27/h1-10H,11-17H2,(H,26,27)

> <INCHI_KEY>
YQIGCNRBMYEJID-UHFFFAOYSA-N

> <FORMULA>
C22H25ClN2O2

> <MOLECULAR_WEIGHT>
384.9

> <EXACT_MASS>
384.1604558

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
43.25747310352

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[2-(4-carboxyphenyl)ethyl]-4-[3-(4-chlorophenyl)prop-2-en-1-yl]piperazin-1-ium

> <ALOGPS_LOGP>
3.68

> <JCHEM_LOGP>
1.9379316369370556

> <ALOGPS_LOGS>
-6.55

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9576158863370416

> <JCHEM_PKA_STRONGEST_BASIC>
8.119363825415173

> <JCHEM_POLAR_SURFACE_AREA>
47.81

> <JCHEM_REFRACTIVITY>
134.252

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.23e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[2-(4-carboxyphenyl)ethyl]-4-[3-(4-chlorophenyl)prop-2-en-1-yl]piperazin-1-ium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0246282
     RDKit          3D
4-(2-(1-(4-Chlorocinnamyl)piperazin-4-yl)ethyl)benzoate
 52 54  0  0  0  0  0  0  0  0999 V2000
   -8.9186    0.0102   -1.9737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4680    0.0628   -0.8154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3541    0.0501    0.2357 O   0  0  0  0  0  1  0  0  0  0  0  0
   -7.0131    0.1361   -0.6154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4777    0.1963    0.6535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1047    0.2654    0.8197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2292    0.2772   -0.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7543    0.3538   -0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1564   -1.0321    0.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7302   -1.0016    0.3382 N   0  0  0  0  0  4  0  0  0  0  0  0
   -0.0131   -1.4795   -0.8142 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7243   -0.4617   -1.5987 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3785    0.5611   -0.8510 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7702    0.7648   -1.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3738    1.8133   -0.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3436    1.8161    0.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1719    0.7500    0.8672 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3593    1.0857    1.5389 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1898    0.1568    2.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8531   -1.1804    1.9538 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9361   -2.3652    2.6484 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7147   -1.5801    1.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8840   -0.5909    0.7775 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2655    0.3480    0.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2455    0.2693    0.8367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7705    0.2167   -1.5101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1554    0.1466   -1.6948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1464    0.1886    1.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7068    0.3114    1.8181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6149    0.9218    0.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3435    0.9098   -0.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4283   -1.5639   -0.8190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6324   -1.6007    0.9353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5239   -1.6852    1.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7701   -1.9518   -1.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6728   -2.3249   -0.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1127    0.0247   -2.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5320   -1.0102   -2.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3400   -0.1165   -1.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6406    1.2144   -2.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9131    2.8574   -0.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5823    2.8399    0.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6209    2.1139    1.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0830    0.4631    2.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4599   -2.6092    1.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9904   -0.9491    0.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6961   -0.6065    0.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6432    1.1808    1.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6893    1.1261    0.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3427    0.3525    1.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0976    0.2246   -2.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5652    0.1002   -2.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  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  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 13 24  1  0
 24 25  1  0
  7 26  1  0
 26 27  2  0
 27  4  1  0
 25 10  1  0
 23 17  1  0
  5 28  1  0
  6 29  1  0
  8 30  1  0
  8 31  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  0
 11 35  1  0
 11 36  1  0
 12 37  1  0
 12 38  1  0
 14 39  1  0
 14 40  1  0
 15 41  1  0
 16 42  1  0
 18 43  1  0
 19 44  1  0
 22 45  1  0
 23 46  1  0
 24 47  1  0
 24 48  1  0
 25 49  1  0
 25 50  1  0
 26 51  1  0
 27 52  1  0
M  CHG  2   3  -1  10   1
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       5.335  -7.700   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       5.335  -4.620   0.000  0.00  0.00           N+1
HETATM    7  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.335   4.620   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O-1
HETATM   18  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000 -13.860   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.000 -12.320   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   27 Cl   UNK     0      -1.334 -14.630   0.000  0.00  0.00          Cl+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   18                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13    9                                                       
CONECT   15   12   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18    3   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25   21                                                       
CONECT   27   24                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

COMPND    HMDB0249297
HETATM    1  O1  UNL     1       8.919  -1.898  -1.901  1.00  0.00           O  
HETATM    2  C1  UNL     1       8.534  -1.165  -0.976  1.00  0.00           C  
HETATM    3  O2  UNL     1       9.406  -0.807   0.030  1.00  0.00           O1-
HETATM    4  C2  UNL     1       7.164  -0.690  -0.961  1.00  0.00           C  
HETATM    5  C3  UNL     1       6.730   0.126   0.066  1.00  0.00           C  
HETATM    6  C4  UNL     1       5.442   0.605   0.131  1.00  0.00           C  
HETATM    7  C5  UNL     1       4.523   0.272  -0.860  1.00  0.00           C  
HETATM    8  C6  UNL     1       3.130   0.789  -0.787  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.279  -0.212   0.002  1.00  0.00           C  
HETATM   10  N1  UNL     1       0.902   0.239   0.129  1.00  0.00           N1+
HETATM   11  C8  UNL     1       0.591   0.301   1.532  1.00  0.00           C  
HETATM   12  C9  UNL     1      -0.335  -0.763   1.986  1.00  0.00           C  
HETATM   13  N2  UNL     1      -1.593  -0.600   1.271  1.00  0.00           N  
HETATM   14  C10 UNL     1      -2.007   0.783   1.389  1.00  0.00           C  
HETATM   15  C11 UNL     1      -3.428   0.882   0.980  1.00  0.00           C  
HETATM   16  C12 UNL     1      -4.099  -0.197   0.666  1.00  0.00           C  
HETATM   17  C13 UNL     1      -5.502  -0.195   0.249  1.00  0.00           C  
HETATM   18  C14 UNL     1      -6.269   0.928   0.151  1.00  0.00           C  
HETATM   19  C15 UNL     1      -7.609   0.920  -0.248  1.00  0.00           C  
HETATM   20  C16 UNL     1      -8.203  -0.279  -0.564  1.00  0.00           C  
HETATM   21 CL1  UNL     1      -9.870  -0.353  -1.067  1.00  0.00          CL  
HETATM   22  C17 UNL     1      -7.441  -1.427  -0.471  1.00  0.00           C  
HETATM   23  C18 UNL     1      -6.125  -1.399  -0.076  1.00  0.00           C  
HETATM   24  C19 UNL     1      -1.351  -0.808  -0.151  1.00  0.00           C  
HETATM   25  C20 UNL     1       0.012  -0.562  -0.640  1.00  0.00           C  
HETATM   26  C21 UNL     1       4.953  -0.536  -1.877  1.00  0.00           C  
HETATM   27  C22 UNL     1       6.255  -1.020  -1.940  1.00  0.00           C  
HETATM   28  H1  UNL     1       7.451   0.386   0.841  1.00  0.00           H  
HETATM   29  H2  UNL     1       5.108   1.245   0.940  1.00  0.00           H  
HETATM   30  H3  UNL     1       3.126   1.741  -0.214  1.00  0.00           H  
HETATM   31  H4  UNL     1       2.711   0.948  -1.795  1.00  0.00           H  
HETATM   32  H5  UNL     1       2.260  -1.144  -0.590  1.00  0.00           H  
HETATM   33  H6  UNL     1       2.763  -0.391   0.975  1.00  0.00           H  
HETATM   34  H7  UNL     1       0.877   1.218  -0.231  1.00  0.00           H  
HETATM   35  H8  UNL     1       1.547   0.157   2.123  1.00  0.00           H  
HETATM   36  H9  UNL     1       0.241   1.303   1.836  1.00  0.00           H  
HETATM   37  H10 UNL     1      -0.546  -0.606   3.064  1.00  0.00           H  
HETATM   38  H11 UNL     1       0.070  -1.772   1.882  1.00  0.00           H  
HETATM   39  H12 UNL     1      -1.379   1.404   0.680  1.00  0.00           H  
HETATM   40  H13 UNL     1      -1.821   1.201   2.387  1.00  0.00           H  
HETATM   41  H14 UNL     1      -3.938   1.850   0.934  1.00  0.00           H  
HETATM   42  H15 UNL     1      -3.616  -1.175   0.729  1.00  0.00           H  
HETATM   43  H16 UNL     1      -5.844   1.888   0.389  1.00  0.00           H  
HETATM   44  H17 UNL     1      -8.205   1.817  -0.321  1.00  0.00           H  
HETATM   45  H18 UNL     1      -7.849  -2.401  -0.706  1.00  0.00           H  
HETATM   46  H19 UNL     1      -5.535  -2.325  -0.008  1.00  0.00           H  
HETATM   47  H20 UNL     1      -1.676  -1.869  -0.369  1.00  0.00           H  
HETATM   48  H21 UNL     1      -2.071  -0.166  -0.694  1.00  0.00           H  
HETATM   49  H22 UNL     1       0.514  -1.555  -0.811  1.00  0.00           H  
HETATM   50  H23 UNL     1      -0.050  -0.129  -1.683  1.00  0.00           H  
HETATM   51  H24 UNL     1       4.272  -0.817  -2.662  1.00  0.00           H  
HETATM   52  H25 UNL     1       6.581  -1.664  -2.759  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    4    5    5   27
CONECT    5    6   28
CONECT    6    7    7   29
CONECT    7    8   26
CONECT    8    9   30   31
CONECT    9   10   32   33
CONECT   10   11   25   34
CONECT   11   12   35   36
CONECT   12   13   37   38
CONECT   13   14   24
CONECT   14   15   39   40
CONECT   15   16   16   41
CONECT   16   17   42
CONECT   17   18   18   23
CONECT   18   19   43
CONECT   19   20   20   44
CONECT   20   21   22
CONECT   22   23   23   45
CONECT   23   46
CONECT   24   25   47   48
CONECT   25   49   50
CONECT   26   27   27   51
CONECT   27   52
END

HMDB0246282
     RDKit          3D
4-(2-(1-(4-Chlorocinnamyl)piperazin-4-yl)ethyl)benzoate
 52 54  0  0  0  0  0  0  0  0999 V2000
   -8.9186    0.0102   -1.9737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4680    0.0628   -0.8154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3541    0.0501    0.2357 O   0  0  0  0  0  1  0  0  0  0  0  0
   -7.0131    0.1361   -0.6154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4777    0.1963    0.6535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1047    0.2654    0.8197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2292    0.2772   -0.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7543    0.3538   -0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1564   -1.0321    0.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7302   -1.0016    0.3382 N   0  0  0  0  0  4  0  0  0  0  0  0
   -0.0131   -1.4795   -0.8142 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7243   -0.4617   -1.5987 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3785    0.5611   -0.8510 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7702    0.7648   -1.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3738    1.8133   -0.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3436    1.8161    0.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1719    0.7500    0.8672 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3593    1.0857    1.5389 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1898    0.1568    2.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8531   -1.1804    1.9538 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9361   -2.3652    2.6484 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7147   -1.5801    1.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8840   -0.5909    0.7775 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2655    0.3480    0.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2455    0.2693    0.8367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7705    0.2167   -1.5101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1554    0.1466   -1.6948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1464    0.1886    1.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7068    0.3114    1.8181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6149    0.9218    0.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3435    0.9098   -0.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4283   -1.5639   -0.8190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6324   -1.6007    0.9353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5239   -1.6852    1.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7701   -1.9518   -1.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6728   -2.3249   -0.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1127    0.0247   -2.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5320   -1.0102   -2.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3400   -0.1165   -1.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6406    1.2144   -2.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9131    2.8574   -0.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5823    2.8399    0.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6209    2.1139    1.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0830    0.4631    2.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4599   -2.6092    1.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9904   -0.9491    0.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6961   -0.6065    0.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6432    1.1808    1.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6893    1.1261    0.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3427    0.3525    1.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0976    0.2246   -2.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5652    0.1002   -2.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  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  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 13 24  1  0
 24 25  1  0
  7 26  1  0
 26 27  2  0
 27  4  1  0
 25 10  1  0
 23 17  1  0
  5 28  1  0
  6 29  1  0
  8 30  1  0
  8 31  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  0
 11 35  1  0
 11 36  1  0
 12 37  1  0
 12 38  1  0
 14 39  1  0
 14 40  1  0
 15 41  1  0
 16 42  1  0
 18 43  1  0
 19 44  1  0
 22 45  1  0
 23 46  1  0
 24 47  1  0
 24 48  1  0
 25 49  1  0
 25 50  1  0
 26 51  1  0
 27 52  1  0
M  CHG  2   3  -1  10   1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-(2-{4-[3-(4-chlorophenyl)prop-2-en-1-yl]piperazin-1-yl}ethyl)benzoate	Generator
4-(2-(1-(4-Chlorocinnamyl)piperazin-4-yl)ethyl)benzoic acid	Generator

Chemical Formula

C₂₂H₂₅ClN₂O₂

Average Molecular Weight

384.9

Monoisotopic Molecular Weight

384.1604558

IUPAC Name

1-[2-(4-carboxyphenyl)ethyl]-4-[3-(4-chlorophenyl)prop-2-en-1-yl]piperazin-1-ium

Traditional Name

1-[2-(4-carboxyphenyl)ethyl]-4-[3-(4-chlorophenyl)prop-2-en-1-yl]piperazin-1-ium

CAS Registry Number

Not Available

SMILES

[O-]C(=O)C1=CC=C(CC[NH+]2CCN(CC=CC3=CC=C(Cl)C=C3)CC2)C=C1

InChI Identifier

InChI=1S/C22H25ClN2O2/c23-21-9-5-18(6-10-21)2-1-12-24-14-16-25(17-15-24)13-11-19-3-7-20(8-4-19)22(26)27/h1-10H,11-17H2,(H,26,27)

InChI Key

YQIGCNRBMYEJID-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenethylamines. Phenethylamines are compounds containing a phenethylamine moiety, which consists of a phenyl group substituted at the second position by an ethan-1-amine.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenethylamines

Direct Parent

Phenethylamines

Alternative Parents

Substituents

Phenethylamine
Benzoic acid or derivatives
Benzoic acid
Styrene
Benzoyl
Halobenzene
N-alkylpiperazine
Chlorobenzene
Aralkylamine
1,4-diazinane
Aryl chloride
Piperazine
Aryl halide
Tertiary aliphatic amine
Tertiary amine
Amino acid or derivatives
Amino acid
Azacycle
Carboxylic acid derivative
Carboxylic acid
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Organic oxygen compound
Organic nitrogen compound
Amine
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organohalogen compound
Organochloride
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)

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	3.68	ALOGPS
logP	1.94	ChemAxon
logS	-6.6	ALOGPS
pKa (Strongest Acidic)	3.96	ChemAxon
pKa (Strongest Basic)	8.12	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	47.81 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	134.25 m³·mol⁻¹	ChemAxon
Polarizability	43.26 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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]+	189.245	30932474
DeepCCS	[M-H]-	186.887	30932474
DeepCCS	[M-2H]-	220.823	30932474
DeepCCS	[M+Na]+	196.051	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-(2-(1-(4-Chlorocinnamyl)piperazin-4-yl)ethyl)benzoate	[O-]C(=O)C1=CC=C(CC[NH+]2CCN(CC=CC3=CC=C(Cl)C=C3)CC2)C=C1	3259.1	Standard non polar	33892256
4-(2-(1-(4-Chlorocinnamyl)piperazin-4-yl)ethyl)benzoate	[O-]C(=O)C1=CC=C(CC[NH+]2CCN(CC=CC3=CC=C(Cl)C=C3)CC2)C=C1	3259.2	Standard non polar	33892256
4-(2-(1-(4-Chlorocinnamyl)piperazin-4-yl)ethyl)benzoate	[O-]C(=O)C1=CC=C(CC[NH+]2CCN(CC=CC3=CC=C(Cl)C=C3)CC2)C=C1	3455.4	Semi standard non polar	33892256
4-(2-(1-(4-Chlorocinnamyl)piperazin-4-yl)ethyl)benzoate	[O-]C(=O)C1=CC=C(CC[NH+]2CCN(CC=CC3=CC=C(Cl)C=C3)CC2)C=C1	3455.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4-(2-(1-(4-Chlorocinnamyl)piperazin-4-yl)ethyl)benzoate,1TMS,isomer #1	C[Si](C)(C)[N+]1(CCC2=CC=C(C(=O)[O-])C=C2)CCN(CC=CC2=CC=C(Cl)C=C2)CC1	3407.4	Semi standard non polar	33892256
4-(2-(1-(4-Chlorocinnamyl)piperazin-4-yl)ethyl)benzoate,1TMS,isomer #1	C[Si](C)(C)[N+]1(CCC2=CC=C(C(=O)[O-])C=C2)CCN(CC=CC2=CC=C(Cl)C=C2)CC1	3342.2	Standard non polar	33892256
4-(2-(1-(4-Chlorocinnamyl)piperazin-4-yl)ethyl)benzoate,1TMS,isomer #1	C[Si](C)(C)[N+]1(CCC2=CC=C(C(=O)[O-])C=C2)CCN(CC=CC2=CC=C(Cl)C=C2)CC1	4297.8	Standard polar	33892256
4-(2-(1-(4-Chlorocinnamyl)piperazin-4-yl)ethyl)benzoate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)[N+]1(CCC2=CC=C(C(=O)[O-])C=C2)CCN(CC=CC2=CC=C(Cl)C=C2)CC1	3637.3	Semi standard non polar	33892256
4-(2-(1-(4-Chlorocinnamyl)piperazin-4-yl)ethyl)benzoate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)[N+]1(CCC2=CC=C(C(=O)[O-])C=C2)CCN(CC=CC2=CC=C(Cl)C=C2)CC1	3590.1	Standard non polar	33892256
4-(2-(1-(4-Chlorocinnamyl)piperazin-4-yl)ethyl)benzoate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)[N+]1(CCC2=CC=C(C(=O)[O-])C=C2)CCN(CC=CC2=CC=C(Cl)C=C2)CC1	4434.8	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-(1-(4-Chlorocinnamyl)piperazin-4-yl)ethyl)benzoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-000w-0791000000-dc08f63cd5088d41a635	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(2-(1-(4-Chlorocinnamyl)piperazin-4-yl)ethyl)benzoate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(2-(1-(4-Chlorocinnamyl)piperazin-4-yl)ethyl)benzoate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

22906101

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

114892

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-(1-(4-Chlorocinnamyl)piperazin-4-yl)ethyl)benzoate (HMDB0246282)

MOL for HMDB0246282 (4-(2-(1-(4-Chlorocinnamyl)piperazin-4-yl)ethyl)benzoate)

3D MOL for HMDB0246282 (4-(2-(1-(4-Chlorocinnamyl)piperazin-4-yl)ethyl)benzoate)

3D SDF for HMDB0246282 (4-(2-(1-(4-Chlorocinnamyl)piperazin-4-yl)ethyl)benzoate)

3D-SDF for HMDB0246282 (4-(2-(1-(4-Chlorocinnamyl)piperazin-4-yl)ethyl)benzoate)

PDB for HMDB0246282 (4-(2-(1-(4-Chlorocinnamyl)piperazin-4-yl)ethyl)benzoate)

3D PDB for HMDB0246282 (4-(2-(1-(4-Chlorocinnamyl)piperazin-4-yl)ethyl)benzoate)

SMILES for HMDB0246282 (4-(2-(1-(4-Chlorocinnamyl)piperazin-4-yl)ethyl)benzoate)

INCHI for HMDB0246282 (4-(2-(1-(4-Chlorocinnamyl)piperazin-4-yl)ethyl)benzoate)

Structure for HMDB0246282 (4-(2-(1-(4-Chlorocinnamyl)piperazin-4-yl)ethyl)benzoate)

3D Structure for HMDB0246282 (4-(2-(1-(4-Chlorocinnamyl)piperazin-4-yl)ethyl)benzoate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra