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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 03:32:35 UTC

Update Date

2021-09-26 22:59:40 UTC

HMDB ID

HMDB0249057

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Benzoylprop-ethyl

Description

Benzoylprop-ethyl, also known as suffix, belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene. Benzoylprop-ethyl is an extremely weak basic (essentially neutral) compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Benzoylprop-ethyl is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Benzoylprop-ethyl 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

HMDB0249057
     RDKit          3D
Benzoylprop-ethyl
 41 42  0  0  0  0  0  0  0  0999 V2000
    4.7765   -1.2318    1.7074 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6724   -1.5156    0.6862 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8416   -0.3906    0.6768 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7036   -0.3070   -0.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5257   -1.3209   -0.8772 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8269    0.8197   -0.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1372    1.3385   -1.7369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5789    0.7625   -0.2747 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4601   -0.2593   -0.6797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4093    0.1819   -1.4635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4637   -1.6620   -0.3562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2841   -2.4891   -1.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4266   -3.8198   -0.8548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7721   -4.4216    0.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9642   -3.6285    0.9828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8317   -2.2770    0.6835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1943    2.0862   -0.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7162    2.6978   -1.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3225    3.9618   -1.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3658    4.5542    0.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1163    6.1410    0.4022 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.8411    3.9370    1.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8980    4.6729    2.8745 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2438    2.6779    1.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7412   -1.0191    1.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8883   -2.0966    2.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5404   -0.3507    2.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0745   -2.3663    1.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1056   -1.7807   -0.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1519    1.7571    0.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6633    2.2972   -1.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2250    1.3855   -1.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7201    0.5580   -2.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8235   -2.0888   -1.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0647   -4.4781   -1.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8816   -5.4601    0.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4567   -4.0922    1.8049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2103   -1.6831    1.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7106    2.2892   -2.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7430    4.4724   -1.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8152    2.1484    2.0113 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
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  8 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  1  0
 22 24  2  0
 16 11  1  0
 24 17  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  7 33  1  0
 12 34  1  0
 13 35  1  0
 14 36  1  0
 15 37  1  0
 16 38  1  0
 18 39  1  0
 19 40  1  0
 24 41  1  0
M  END


  Mrv1572004191602152D          

 24 25  0  0  0  0            999 V2000
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    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   -1.6500    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
    2.1434   -2.0625    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   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    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
   -0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    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
    0.0000   -4.1250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 10  9  2  0  0  0  0
 12  2  1  0  0  0  0
 13  7  2  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 14 11  2  0  0  0  0
 15 10  1  0  0  0  0
 16 11  1  0  0  0  0
 16 15  2  0  0  0  0
 17 13  1  0  0  0  0
 18 12  1  0  0  0  0
 19 15  1  0  0  0  0
 20 16  1  0  0  0  0
 21 12  1  0  0  0  0
 21 14  1  0  0  0  0
 21 17  1  0  0  0  0
 22 17  2  0  0  0  0
 23 18  2  0  0  0  0
 24  3  1  0  0  0  0
 24 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249057

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOC(=O)C(C)N(C(=O)C1=CC=CC=C1)C1=CC(Cl)=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H17Cl2NO3/c1-3-24-18(23)12(2)21(14-9-10-15(19)16(20)11-14)17(22)13-7-5-4-6-8-13/h4-12H,3H2,1-2H3

> <INCHI_KEY>
SLCGUGMPSUYJAY-UHFFFAOYSA-N

> <FORMULA>
C18H17Cl2NO3

> <MOLECULAR_WEIGHT>
366.24

> <EXACT_MASS>
365.0585488

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
35.89814338722858

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 2-[N-(3,4-dichlorophenyl)-1-phenylformamido]propanoate

> <ALOGPS_LOGP>
4.05

> <JCHEM_LOGP>
4.686735604333333

> <ALOGPS_LOGS>
-5.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.178946883255097

> <JCHEM_POLAR_SURFACE_AREA>
46.61

> <JCHEM_REFRACTIVITY>
94.41319999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.58e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzoylprop ethyl

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249057
     RDKit          3D
Benzoylprop-ethyl
 41 42  0  0  0  0  0  0  0  0999 V2000
    4.7765   -1.2318    1.7074 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6724   -1.5156    0.6862 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8416   -0.3906    0.6768 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7036   -0.3070   -0.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5257   -1.3209   -0.8772 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8269    0.8197   -0.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1372    1.3385   -1.7369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5789    0.7625   -0.2747 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4601   -0.2593   -0.6797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4093    0.1819   -1.4635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4637   -1.6620   -0.3562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2841   -2.4891   -1.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4266   -3.8198   -0.8548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7721   -4.4216    0.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9642   -3.6285    0.9828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8317   -2.2770    0.6835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1943    2.0862   -0.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7162    2.6978   -1.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3225    3.9618   -1.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3658    4.5542    0.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1163    6.1410    0.4022 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.8411    3.9370    1.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8980    4.6729    2.8745 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2438    2.6779    1.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7412   -1.0191    1.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8883   -2.0966    2.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5404   -0.3507    2.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0745   -2.3663    1.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1056   -1.7807   -0.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1519    1.7571    0.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6633    2.2972   -1.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2250    1.3855   -1.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7201    0.5580   -2.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8235   -2.0888   -1.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0647   -4.4781   -1.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8816   -5.4601    0.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4567   -4.0922    1.8049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2103   -1.6831    1.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7106    2.2892   -2.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7430    4.4724   -1.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8152    2.1484    2.0113 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
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  8 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  1  0
 22 24  2  0
 16 11  1  0
 24 17  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  7 33  1  0
 12 34  1  0
 13 35  1  0
 14 36  1  0
 15 37  1  0
 16 38  1  0
 18 39  1  0
 19 40  1  0
 24 41  1  0
M  END

HEADER    PROTEIN                                 19-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-16         0                                  
HETATM    1  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.335  -1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335  -1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  -3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334  -3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667  -1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000  -6.160   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.667  -1.540   0.000  0.00  0.00           C+0
HETATM   19 Cl   UNK     0       0.000  -7.700   0.000  0.00  0.00          Cl+0
HETATM   20 Cl   UNK     0       2.667  -6.160   0.000  0.00  0.00          Cl+0
HETATM   21  N   UNK     0       0.000  -1.540   0.000  0.00  0.00           N+0
HETATM   22  O   UNK     0       1.334   0.770   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   12                                                            
CONECT    3    1   24                                                       
CONECT    4    5    6                                                       
CONECT    5    4    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5   13                                                       
CONECT    8    6   13                                                       
CONECT    9   10   14                                                       
CONECT   10    9   15                                                       
CONECT   11   14   16                                                       
CONECT   12    2   18   21                                                  
CONECT   13    7    8   17                                                  
CONECT   14    9   11   21                                                  
CONECT   15   10   16   19                                                  
CONECT   16   11   15   20                                                  
CONECT   17   13   21   22                                                  
CONECT   18   12   23   24                                                  
CONECT   19   15                                                            
CONECT   20   16                                                            
CONECT   21   12   14   17                                                  
CONECT   22   17                                                            
CONECT   23   18                                                            
CONECT   24    3   18                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   50    0
END

COMPND    HMDB0249057
HETATM    1  C1  UNL     1       4.776  -1.232   1.707  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.672  -1.516   0.686  1.00  0.00           C  
HETATM    3  O1  UNL     1       2.842  -0.391   0.677  1.00  0.00           O  
HETATM    4  C3  UNL     1       1.704  -0.307  -0.162  1.00  0.00           C  
HETATM    5  O2  UNL     1       1.526  -1.321  -0.877  1.00  0.00           O  
HETATM    6  C4  UNL     1       0.827   0.820  -0.205  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.137   1.338  -1.737  1.00  0.00           C  
HETATM    8  N1  UNL     1      -0.579   0.762  -0.275  1.00  0.00           N  
HETATM    9  C6  UNL     1      -1.460  -0.259  -0.680  1.00  0.00           C  
HETATM   10  O3  UNL     1      -2.409   0.182  -1.463  1.00  0.00           O  
HETATM   11  C7  UNL     1      -1.464  -1.662  -0.356  1.00  0.00           C  
HETATM   12  C8  UNL     1      -2.284  -2.489  -1.135  1.00  0.00           C  
HETATM   13  C9  UNL     1      -2.427  -3.820  -0.855  1.00  0.00           C  
HETATM   14  C10 UNL     1      -1.772  -4.422   0.208  1.00  0.00           C  
HETATM   15  C11 UNL     1      -0.964  -3.629   0.983  1.00  0.00           C  
HETATM   16  C12 UNL     1      -0.832  -2.277   0.684  1.00  0.00           C  
HETATM   17  C13 UNL     1      -1.194   2.086  -0.061  1.00  0.00           C  
HETATM   18  C14 UNL     1      -1.716   2.698  -1.163  1.00  0.00           C  
HETATM   19  C15 UNL     1      -2.322   3.962  -1.054  1.00  0.00           C  
HETATM   20  C16 UNL     1      -2.366   4.554   0.213  1.00  0.00           C  
HETATM   21 CL1  UNL     1      -3.116   6.141   0.402  1.00  0.00          CL  
HETATM   22  C17 UNL     1      -1.841   3.937   1.315  1.00  0.00           C  
HETATM   23 CL2  UNL     1      -1.898   4.673   2.875  1.00  0.00          CL  
HETATM   24  C18 UNL     1      -1.244   2.678   1.173  1.00  0.00           C  
HETATM   25  H1  UNL     1       5.741  -1.019   1.193  1.00  0.00           H  
HETATM   26  H2  UNL     1       4.888  -2.097   2.394  1.00  0.00           H  
HETATM   27  H3  UNL     1       4.540  -0.351   2.332  1.00  0.00           H  
HETATM   28  H4  UNL     1       3.075  -2.366   1.075  1.00  0.00           H  
HETATM   29  H5  UNL     1       4.106  -1.781  -0.286  1.00  0.00           H  
HETATM   30  H6  UNL     1       1.152   1.757   0.317  1.00  0.00           H  
HETATM   31  H7  UNL     1       0.663   2.297  -1.838  1.00  0.00           H  
HETATM   32  H8  UNL     1       2.225   1.385  -1.785  1.00  0.00           H  
HETATM   33  H9  UNL     1       0.720   0.558  -2.371  1.00  0.00           H  
HETATM   34  H10 UNL     1      -2.824  -2.089  -1.978  1.00  0.00           H  
HETATM   35  H11 UNL     1      -3.065  -4.478  -1.456  1.00  0.00           H  
HETATM   36  H12 UNL     1      -1.882  -5.460   0.428  1.00  0.00           H  
HETATM   37  H13 UNL     1      -0.457  -4.092   1.805  1.00  0.00           H  
HETATM   38  H14 UNL     1      -0.210  -1.683   1.318  1.00  0.00           H  
HETATM   39  H15 UNL     1      -1.711   2.289  -2.163  1.00  0.00           H  
HETATM   40  H16 UNL     1      -2.743   4.472  -1.895  1.00  0.00           H  
HETATM   41  H17 UNL     1      -0.815   2.148   2.011  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3   28   29
CONECT    3    4
CONECT    4    5    5    6
CONECT    6    7    8   30
CONECT    7   31   32   33
CONECT    8    9   17
CONECT    9   10   10   11
CONECT   11   12   12   16
CONECT   12   13   34
CONECT   13   14   14   35
CONECT   14   15   36
CONECT   15   16   16   37
CONECT   16   38
CONECT   17   18   18   24
CONECT   18   19   39
CONECT   19   20   20   40
CONECT   20   21   22
CONECT   22   23   24   24
CONECT   24   41
END

HMDB0249057
     RDKit          3D
Benzoylprop-ethyl
 41 42  0  0  0  0  0  0  0  0999 V2000
    4.7765   -1.2318    1.7074 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6724   -1.5156    0.6862 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8416   -0.3906    0.6768 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7036   -0.3070   -0.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5257   -1.3209   -0.8772 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8269    0.8197   -0.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1372    1.3385   -1.7369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5789    0.7625   -0.2747 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4601   -0.2593   -0.6797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4093    0.1819   -1.4635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4637   -1.6620   -0.3562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2841   -2.4891   -1.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4266   -3.8198   -0.8548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7721   -4.4216    0.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9642   -3.6285    0.9828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8317   -2.2770    0.6835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1943    2.0862   -0.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7162    2.6978   -1.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3225    3.9618   -1.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3658    4.5542    0.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1163    6.1410    0.4022 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.8411    3.9370    1.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8980    4.6729    2.8745 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2438    2.6779    1.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7412   -1.0191    1.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8883   -2.0966    2.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5404   -0.3507    2.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0745   -2.3663    1.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1056   -1.7807   -0.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1519    1.7571    0.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6633    2.2972   -1.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2250    1.3855   -1.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7201    0.5580   -2.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8235   -2.0888   -1.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0647   -4.4781   -1.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8816   -5.4601    0.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4567   -4.0922    1.8049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2103   -1.6831    1.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7106    2.2892   -2.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7430    4.4724   -1.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8152    2.1484    2.0113 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
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  8 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  1  0
 22 24  2  0
 16 11  1  0
 24 17  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  7 33  1  0
 12 34  1  0
 13 35  1  0
 14 36  1  0
 15 37  1  0
 16 38  1  0
 18 39  1  0
 19 40  1  0
 24 41  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Suffix	MeSH
Benzoylprop-ethyl	MeSH

Chemical Formula

C₁₈H₁₇Cl₂NO₃

Average Molecular Weight

366.24

Monoisotopic Molecular Weight

365.0585488

IUPAC Name

ethyl 2-[N-(3,4-dichlorophenyl)-1-phenylformamido]propanoate

Traditional Name

benzoylprop ethyl

CAS Registry Number

Not Available

SMILES

CCOC(=O)C(C)N(C(=O)C1=CC=CC=C1)C1=CC(Cl)=C(Cl)C=C1

InChI Identifier

InChI=1S/C18H17Cl2NO3/c1-3-24-18(23)12(2)21(14-9-10-15(19)16(20)11-14)17(22)13-7-5-4-6-8-13/h4-12H,3H2,1-2H3

InChI Key

SLCGUGMPSUYJAY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Anilides

Direct Parent

Benzanilides

Alternative Parents

Substituents

Benzanilide
Alpha-amino acid ester
Hippuric acid or derivatives
Alanine or derivatives
Alpha-amino acid or derivatives
Benzamide
Benzoic acid or derivatives
Benzoyl
1,2-dichlorobenzene
Chlorobenzene
Halobenzene
Aryl chloride
Aryl halide
Tertiary carboxylic acid amide
Carboxylic acid ester
Carboxamide group
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organic oxygen compound
Organonitrogen compound
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organohalogen compound
Organochloride
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

benzamides (CHEBI:82171 )
Amide herbicides (C19044 )

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	4.05	ALOGPS
logP	4.69	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	46.61 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	94.41 m³·mol⁻¹	ChemAxon
Polarizability	35.9 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]+	185.74	30932474
DeepCCS	[M-H]-	183.325	30932474
DeepCCS	[M-2H]-	217.674	30932474
DeepCCS	[M+Na]+	192.901	30932474
AllCCS	[M+H]+	180.9	32859911
AllCCS	[M+H-H2O]+	178.0	32859911
AllCCS	[M+NH4]+	183.6	32859911
AllCCS	[M+Na]+	184.4	32859911
AllCCS	[M-H]-	178.7	32859911
AllCCS	[M+Na-2H]-	178.3	32859911
AllCCS	[M+HCOO]-	178.1	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	17.7498 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	0.77 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2708.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	507.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	201.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	278.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	152.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	734.2 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	837.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	81.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1549.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	638.4 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1737.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	515.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	480.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	379.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	183.4 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	11.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Benzoylprop-ethyl	CCOC(=O)C(C)N(C(=O)C1=CC=CC=C1)C1=CC(Cl)=C(Cl)C=C1	3765.4	Standard polar	33892256
Benzoylprop-ethyl	CCOC(=O)C(C)N(C(=O)C1=CC=CC=C1)C1=CC(Cl)=C(Cl)C=C1	2514.5	Standard non polar	33892256
Benzoylprop-ethyl	CCOC(=O)C(C)N(C(=O)C1=CC=CC=C1)C1=CC(Cl)=C(Cl)C=C1	2415.5	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 - Benzoylprop-ethyl GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-1490000000-30fd076385b71be6728f	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzoylprop-ethyl 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 - Benzoylprop-ethyl 10V, Positive-QTOF	splash10-014i-0129000000-c22b03214284ed3d11cc	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzoylprop-ethyl 20V, Positive-QTOF	splash10-0a4i-3946000000-a207c03eb84d215bbbf4	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzoylprop-ethyl 40V, Positive-QTOF	splash10-0a4i-3910000000-971f77667c1ea9427cd7	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzoylprop-ethyl 10V, Negative-QTOF	splash10-03xr-1009000000-7f505a1f24bb0a8d7df9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzoylprop-ethyl 20V, Negative-QTOF	splash10-03xu-5089000000-ecd95d4a9152129dd4fb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzoylprop-ethyl 40V, Negative-QTOF	splash10-03fs-9261000000-45503852f7cad6f46a51	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzoylprop-ethyl 10V, Positive-QTOF	splash10-014i-0292000000-c0febbeb0e16709c43a6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzoylprop-ethyl 20V, Positive-QTOF	splash10-066r-0692000000-a42361450e6a1d8c8e68	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzoylprop-ethyl 40V, Positive-QTOF	splash10-004i-8910000000-9dfef5ee1a8cc2e5456d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzoylprop-ethyl 10V, Negative-QTOF	splash10-03di-0049000000-3a1d352085d4f1795368	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzoylprop-ethyl 20V, Negative-QTOF	splash10-03di-0191000000-f89b71145a2421cb6f65	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzoylprop-ethyl 40V, Negative-QTOF	splash10-01qi-7290000000-4cec1a9a8a28dbe35a2f	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

Not Available

KEGG Compound ID

C19044

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

31068

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 Benzoylprop-ethyl (HMDB0249057)

MOL for HMDB0249057 (Benzoylprop-ethyl)

3D MOL for HMDB0249057 (Benzoylprop-ethyl)

3D SDF for HMDB0249057 (Benzoylprop-ethyl)

3D-SDF for HMDB0249057 (Benzoylprop-ethyl)

PDB for HMDB0249057 (Benzoylprop-ethyl)

3D PDB for HMDB0249057 (Benzoylprop-ethyl)

SMILES for HMDB0249057 (Benzoylprop-ethyl)

INCHI for HMDB0249057 (Benzoylprop-ethyl)

Structure for HMDB0249057 (Benzoylprop-ethyl)

3D Structure for HMDB0249057 (Benzoylprop-ethyl)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra