Showing metabocard for Ethyl benzoate (MMDBc0047694)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 15:38:21 UTC
Update Date2024-09-28 04:45:33 UTC
Metabolite IDMMDBc0047694
Metabolite Identification
Common NameEthyl benzoate
DescriptionEthyl benzoate, also known as benzoic ether or fema 2422, belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. Ethyl benzoate is the ester formed by the condensation of benzoic acid and ethanol. It is a component of some artificial fruit flavors. It is a colorless liquid that is almost insoluble in water, but miscible with most organic solvents. As with many volatile esters, ethyl benzoate has a pleasant odor. Ethyl benzoate is a sweet, anise, and balsam tasting compound. Ethyl benzoate has been detected, but not quantified, in several different foods, such as black elderberries, pomes, alcoholic beverages, allspices, and blackcurrants. It has also been found in various fruits, e.g. apple, banana, sweet cherryand is also present in milk, butter, wines, black tea, bourbon vanilla and fruit brandies. Ethyl benzoate is a potentially toxic compound. ;
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00005645c9bf0058>


  Mrv1652305271900112D          

 11 11  0  0  0  0            999 V2000
   -0.7145    3.7125    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   -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
    0.0000    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    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
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11  2  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00005645c9bf0058>

HMDB0033967
     RDKit          3D
Ethyl benzoate
 21 21  0  0  0  0  0  0  0  0999 V2000
    3.4697   -0.7602   -0.3711 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8600    0.3414    0.4617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5076    0.5588    0.1685 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5171   -0.3928    0.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8122   -1.5296    0.7047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8723   -0.0540   -0.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1930    1.2099   -0.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5206    1.5199   -0.8024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5171    0.6001   -0.6812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2015   -0.6644   -0.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8919   -0.9666    0.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -0.7611   -1.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2292   -1.7205    0.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5784   -0.6639   -0.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0603    0.1106    1.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4040    1.2840    0.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4138    1.9662   -0.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7433    2.5181   -1.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5620    0.8005   -0.9178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9729   -1.4419   -0.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6281   -1.9547    0.4309 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  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  7 17  1  0
  8 18  1  0
  9 19  1  0
 10 20  1  0
 11 21  1  0
M  END
Download

3D SDF for #<Metabolite:0x00005645c9bf0058>


  Mrv1652305271900112D          

 11 11  0  0  0  0            999 V2000
   -0.7145    3.7125    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   -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
    0.0000    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    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
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11  2  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0047694

> <DATABASE_NAME>
MIME

> <SMILES>
CCOC(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H10O2/c1-2-11-9(10)8-6-4-3-5-7-8/h3-7H,2H2,1H3

> <INCHI_KEY>
MTZQAGJQAFMTAQ-UHFFFAOYSA-N

> <FORMULA>
C9H10O2

> <MOLECULAR_WEIGHT>
150.1745

> <EXACT_MASS>
150.068079564

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
16.217343691823746

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl benzoate

> <ALOGPS_LOGP>
2.39

> <JCHEM_LOGP>
2.3335307346666667

> <ALOGPS_LOGS>
-2.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.890122491013475

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
42.831900000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.26e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl benzoate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for #<Metabolite:0x00005645c9bf0058>

HMDB0033967
     RDKit          3D
Ethyl benzoate
 21 21  0  0  0  0  0  0  0  0999 V2000
    3.4697   -0.7602   -0.3711 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8600    0.3414    0.4617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5076    0.5588    0.1685 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5171   -0.3928    0.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8122   -1.5296    0.7047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8723   -0.0540   -0.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1930    1.2099   -0.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5206    1.5199   -0.8024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5171    0.6001   -0.6812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2015   -0.6644   -0.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8919   -0.9666    0.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -0.7611   -1.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2292   -1.7205    0.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5784   -0.6639   -0.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0603    0.1106    1.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4040    1.2840    0.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4138    1.9662   -0.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7433    2.5181   -1.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5620    0.8005   -0.9178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9729   -1.4419   -0.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6281   -1.9547    0.4309 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  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  7 17  1  0
  8 18  1  0
  9 19  1  0
 10 20  1  0
 11 21  1  0
M  END
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PDB for #<Metabolite:0x00005645c9bf0058>

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   2.310   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  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1   11                                                       
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    8                                                       
CONECT    8    6    7    9                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    2    9                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for #<Metabolite:0x00005645c9bf0058>

COMPND    HMDB0033967
HETATM    1  C1  UNL     1       3.470  -0.760  -0.371  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.860   0.341   0.462  1.00  0.00           C  
HETATM    3  O1  UNL     1       1.508   0.559   0.169  1.00  0.00           O  
HETATM    4  C3  UNL     1       0.517  -0.393   0.301  1.00  0.00           C  
HETATM    5  O2  UNL     1       0.812  -1.530   0.705  1.00  0.00           O  
HETATM    6  C4  UNL     1      -0.872  -0.054  -0.037  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.193   1.210  -0.484  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.521   1.520  -0.802  1.00  0.00           C  
HETATM    9  C7  UNL     1      -3.517   0.600  -0.681  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.202  -0.664  -0.234  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.892  -0.967   0.079  1.00  0.00           C  
HETATM   12  H1  UNL     1       3.078  -0.761  -1.392  1.00  0.00           H  
HETATM   13  H2  UNL     1       3.229  -1.721   0.162  1.00  0.00           H  
HETATM   14  H3  UNL     1       4.578  -0.664  -0.313  1.00  0.00           H  
HETATM   15  H4  UNL     1       3.060   0.111   1.524  1.00  0.00           H  
HETATM   16  H5  UNL     1       3.404   1.284   0.178  1.00  0.00           H  
HETATM   17  H6  UNL     1      -0.414   1.966  -0.591  1.00  0.00           H  
HETATM   18  H7  UNL     1      -2.743   2.518  -1.151  1.00  0.00           H  
HETATM   19  H8  UNL     1      -4.562   0.800  -0.918  1.00  0.00           H  
HETATM   20  H9  UNL     1      -3.973  -1.442  -0.120  1.00  0.00           H  
HETATM   21  H10 UNL     1      -1.628  -1.955   0.431  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3   15   16
CONECT    3    4
CONECT    4    5    5    6
CONECT    6    7    7   11
CONECT    7    8   17
CONECT    8    9    9   18
CONECT    9   10   19
CONECT   10   11   11   20
CONECT   11   21
END
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SMILES for #<Metabolite:0x00005645c9bf0058>

CCOC(=O)C1=CC=CC=C1
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INCHI for #<Metabolite:0x00005645c9bf0058>

InChI=1S/C9H10O2/c1-2-11-9(10)8-6-4-3-5-7-8/h3-7H,2H2,1H3
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Synonyms
ValueSource
Benzoic acid ethyl esterChEBI
Benzoic acid, ethyl esterChEBI
Benzoic etherChEBI
Benzoyl ethyl etherChEBI
Ethyl benzenecarboxylateChEBI
Benzoate ethyl esterGenerator
Benzoate, ethyl esterGenerator
Ethyl benzenecarboxylic acidGenerator
Ethyl benzoic acidGenerator
2,4-Dihydroxy-6-methylbenzoateHMDB
2,4-Dihydroxy-6-methylbenzoic acidHMDB
2-Methoxy-1-phenyl-ethanoneHMDB
4,6-Dihydroxy-O-toluic acidHMDB
Benzoic acid, C12-13-alkyl estersHMDB
Benzoic acid, C14-15-alkyl estersHMDB
Benzoic acid, C9-11-alkyl estersHMDB
Benzoic acid,ethyl esterHMDB
Ethylester kyseliny benzooveHMDB
FEMA 2422HMDB
O-Orsellinic acidHMDB
OrsellinateHMDB
Molecular FormulaC9H10O2
Average Mass150.1745
Monoisotopic Mass150.068079564
IUPAC Nameethyl benzoate
Traditional Nameethyl benzoate
CAS Registry NumberNot Available
SMILES
CCOC(=O)C1=CC=CC=C1
InChI Identifier
InChI=1S/C9H10O2/c1-2-11-9(10)8-6-4-3-5-7-8/h3-7H,2H2,1H3
InChI KeyMTZQAGJQAFMTAQ-UHFFFAOYSA-N