Showing metabocard for Ethyl 4-ethoxybenzoate (MMDBc0047693)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 15:38:15 UTC
Update Date2022-09-01 01:47:44 UTC
Metabolite IDMMDBc0047693
Metabolite Identification
Common NameEthyl 4-ethoxybenzoate
DescriptionEthyl 4-ethoxybenzoate, also known as ethoxy 4-etob, belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. Ethyl 4-ethoxybenzoate is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f1240c5c5e8>

90232
  Mrv0541 12191221562D          

 28 28  0  0  0  0            999 V2000
    2.3645   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2071    0.4620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.4620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2071   -0.8745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.8745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4751   -1.7881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1463   -2.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9041    3.1620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5753    2.5925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1385   -3.0938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -3.6053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1615   -3.0938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0493    2.6509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    3.3496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5378    3.5368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 11  2  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  2  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 13  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 12 14  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007f1240c5c5e8>

HMDB0059898
     RDKit          3D
Ethyl 4-ethoxybenzoate
 28 28  0  0  0  0  0  0  0  0999 V2000
    5.2710    1.2575   -0.6095 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5908   -0.0478   -0.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000    0.2157   -0.1801 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2548   -0.7213    0.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5991   -1.9040    0.3479 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8146   -0.4207    0.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1063   -1.4033    0.4957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4426   -1.0784    0.5515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8960    0.2097    0.3091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2329    0.5754    0.3559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1668   -0.4568    0.6743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5804    0.0765    0.6914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9725    1.1886    0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3633    0.8615   -0.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0254    1.1001   -1.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8087    1.6843    0.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5371    2.0414   -0.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9804   -0.4327    0.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8300   -0.7767   -1.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2699   -2.3999    0.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1729   -1.8554    0.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0315   -1.2468   -0.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9381   -0.9216    1.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2571   -0.7638    0.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7006    0.9484    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8680    0.4372    1.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2875    2.2262   -0.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1082    1.6068   -0.2885 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  1  0
 11 12  1  0
  9 13  1  0
 13 14  2  0
 14  6  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  7 20  1  0
  8 21  1  0
 11 22  1  0
 11 23  1  0
 12 24  1  0
 12 25  1  0
 12 26  1  0
 13 27  1  0
 14 28  1  0
M  END
Download

3D SDF for #<Metabolite:0x00007f1240c5c5e8>

90232
  Mrv0541 12191221562D          

 28 28  0  0  0  0            999 V2000
    2.3645   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2071    0.4620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.4620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2071   -0.8745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.8745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4751   -1.7881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1463   -2.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9041    3.1620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5753    2.5925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1385   -3.0938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -3.6053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1615   -3.0938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0493    2.6509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    3.3496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5378    3.5368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 11  2  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  2  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 13  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 12 14  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0047693

> <DATABASE_NAME>
MIME

> <SMILES>
[H]C1=C([H])C(=C([H])C([H])=C1OC([H])([H])C([H])([H])[H])C(=O)OC([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C11H14O3/c1-3-13-10-7-5-9(6-8-10)11(12)14-4-2/h5-8H,3-4H2,1-2H3

> <INCHI_KEY>
HRAQMGWTPNOILP-UHFFFAOYSA-N

> <FORMULA>
C11H14O3

> <MOLECULAR_WEIGHT>
194.2271

> <EXACT_MASS>
194.094294314

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
21.156811416468805

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 4-ethoxybenzoate

> <ALOGPS_LOGP>
2.68

> <JCHEM_LOGP>
2.532667423666667

> <ALOGPS_LOGS>
-2.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.856034565628143

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
54.0437

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.14e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 4-ethoxybenzoate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for #<Metabolite:0x00007f1240c5c5e8>

HMDB0059898
     RDKit          3D
Ethyl 4-ethoxybenzoate
 28 28  0  0  0  0  0  0  0  0999 V2000
    5.2710    1.2575   -0.6095 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5908   -0.0478   -0.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000    0.2157   -0.1801 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2548   -0.7213    0.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5991   -1.9040    0.3479 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8146   -0.4207    0.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1063   -1.4033    0.4957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4426   -1.0784    0.5515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8960    0.2097    0.3091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2329    0.5754    0.3559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1668   -0.4568    0.6743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5804    0.0765    0.6914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9725    1.1886    0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3633    0.8615   -0.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0254    1.1001   -1.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8087    1.6843    0.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5371    2.0414   -0.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9804   -0.4327    0.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8300   -0.7767   -1.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2699   -2.3999    0.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1729   -1.8554    0.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0315   -1.2468   -0.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9381   -0.9216    1.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2571   -0.7638    0.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7006    0.9484    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8680    0.4372    1.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2875    2.2262   -0.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1082    1.6068   -0.2885 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  1  0
 11 12  1  0
  9 13  1  0
 13 14  2  0
 14  6  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  7 20  1  0
  8 21  1  0
 11 22  1  0
 11 23  1  0
 12 24  1  0
 12 25  1  0
 12 26  1  0
 13 27  1  0
 14 28  1  0
M  END
Download

PDB for #<Metabolite:0x00007f1240c5c5e8>

HEADER    PROTEIN                                 19-DEC-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 90232                                             
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-DEC-12         0                                  
HETATM    1  O   UNK     0       4.414  -3.465   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0       5.747   3.465   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       3.080   3.465   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       4.414   1.155   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.414  -1.925   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.080   0.385   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.747   0.385   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.080  -1.155   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.747  -1.155   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.080  -4.235   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.414   2.695   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.747   5.005   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.080  -5.775   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.081   5.775   0.000  0.00  0.00           C+0
HETATM   15  H   UNK     0       2.253   0.862   0.000  0.00  0.00           H+0
HETATM   16  H   UNK     0       6.574   0.862   0.000  0.00  0.00           H+0
HETATM   17  H   UNK     0       2.253  -1.632   0.000  0.00  0.00           H+0
HETATM   18  H   UNK     0       6.574  -1.632   0.000  0.00  0.00           H+0
HETATM   19  H   UNK     0       2.754  -3.338   0.000  0.00  0.00           H+0
HETATM   20  H   UNK     0       2.140  -4.401   0.000  0.00  0.00           H+0
HETATM   21  H   UNK     0       5.421   5.902   0.000  0.00  0.00           H+0
HETATM   22  H   UNK     0       4.807   4.839   0.000  0.00  0.00           H+0
HETATM   23  H   UNK     0       2.125  -5.775   0.000  0.00  0.00           H+0
HETATM   24  H   UNK     0       3.080  -6.730   0.000  0.00  0.00           H+0
HETATM   25  H   UNK     0       4.035  -5.775   0.000  0.00  0.00           H+0
HETATM   26  H   UNK     0       7.559   4.948   0.000  0.00  0.00           H+0
HETATM   27  H   UNK     0       7.908   6.253   0.000  0.00  0.00           H+0
HETATM   28  H   UNK     0       6.604   6.602   0.000  0.00  0.00           H+0
CONECT    1    5   10                                                       
CONECT    2   11   12                                                       
CONECT    3   11                                                            
CONECT    4    6    7   11                                                  
CONECT    5    1    8    9                                                  
CONECT    6    4    8   15                                                  
CONECT    7    4    9   16                                                  
CONECT    8    5    6   17                                                  
CONECT    9    5    7   18                                                  
CONECT   10    1   13   19   20                                             
CONECT   11    2    3    4                                                  
CONECT   12    2   14   21   22                                             
CONECT   13   10   23   24   25                                             
CONECT   14   12   26   27   28                                             
CONECT   15    6                                                            
CONECT   16    7                                                            
CONECT   17    8                                                            
CONECT   18    9                                                            
CONECT   19   10                                                            
CONECT   20   10                                                            
CONECT   21   12                                                            
CONECT   22   12                                                            
CONECT   23   13                                                            
CONECT   24   13                                                            
CONECT   25   13                                                            
CONECT   26   14                                                            
CONECT   27   14                                                            
CONECT   28   14                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   56    0
END
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3D PDB for #<Metabolite:0x00007f1240c5c5e8>

COMPND    HMDB0059898
HETATM    1  C1  UNL     1       5.271   1.257  -0.609  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.591  -0.048  -0.255  1.00  0.00           C  
HETATM    3  O1  UNL     1       3.200   0.216  -0.180  1.00  0.00           O  
HETATM    4  C3  UNL     1       2.255  -0.721   0.118  1.00  0.00           C  
HETATM    5  O2  UNL     1       2.599  -1.904   0.348  1.00  0.00           O  
HETATM    6  C4  UNL     1       0.815  -0.421   0.189  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.106  -1.403   0.496  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.443  -1.078   0.551  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.896   0.210   0.309  1.00  0.00           C  
HETATM   10  O3  UNL     1      -3.233   0.575   0.356  1.00  0.00           O  
HETATM   11  C8  UNL     1      -4.167  -0.457   0.674  1.00  0.00           C  
HETATM   12  C9  UNL     1      -5.580   0.076   0.691  1.00  0.00           C  
HETATM   13  C10 UNL     1      -0.972   1.189   0.003  1.00  0.00           C  
HETATM   14  C11 UNL     1       0.363   0.862  -0.052  1.00  0.00           C  
HETATM   15  H1  UNL     1       6.025   1.100  -1.420  1.00  0.00           H  
HETATM   16  H2  UNL     1       5.809   1.684   0.283  1.00  0.00           H  
HETATM   17  H3  UNL     1       4.537   2.041  -0.899  1.00  0.00           H  
HETATM   18  H4  UNL     1       4.980  -0.433   0.712  1.00  0.00           H  
HETATM   19  H5  UNL     1       4.830  -0.777  -1.056  1.00  0.00           H  
HETATM   20  H6  UNL     1       0.270  -2.400   0.681  1.00  0.00           H  
HETATM   21  H7  UNL     1      -2.173  -1.855   0.794  1.00  0.00           H  
HETATM   22  H8  UNL     1      -4.032  -1.247  -0.098  1.00  0.00           H  
HETATM   23  H9  UNL     1      -3.938  -0.922   1.654  1.00  0.00           H  
HETATM   24  H10 UNL     1      -6.257  -0.764   0.431  1.00  0.00           H  
HETATM   25  H11 UNL     1      -5.701   0.948   0.001  1.00  0.00           H  
HETATM   26  H12 UNL     1      -5.868   0.437   1.699  1.00  0.00           H  
HETATM   27  H13 UNL     1      -1.288   2.226  -0.197  1.00  0.00           H  
HETATM   28  H14 UNL     1       1.108   1.607  -0.289  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3   18   19
CONECT    3    4
CONECT    4    5    5    6
CONECT    6    7    7   14
CONECT    7    8   20
CONECT    8    9    9   21
CONECT    9   10   13
CONECT   10   11
CONECT   11   12   22   23
CONECT   12   24   25   26
CONECT   13   14   14   27
CONECT   14   28
END
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SMILES for #<Metabolite:0x00007f1240c5c5e8>

[H]C1=C([H])C(=C([H])C([H])=C1OC([H])([H])C([H])([H])[H])C(=O)OC([H])([H])C([H])([H])[H]
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INCHI for #<Metabolite:0x00007f1240c5c5e8>

InChI=1S/C11H14O3/c1-3-13-10-7-5-9(6-8-10)11(12)14-4-2/h5-8H,3-4H2,1-2H3
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Synonyms
ValueSource
Ethyl 4-ethoxybenzoic acidGenerator
Ethoxy 4-etobHMDB
Molecular FormulaC11H14O3
Average Mass194.2271
Monoisotopic Mass194.094294314
IUPAC Nameethyl 4-ethoxybenzoate
Traditional Nameethyl 4-ethoxybenzoate
CAS Registry NumberNot Available
SMILES
[H]C1=C([H])C(=C([H])C([H])=C1OC([H])([H])C([H])([H])[H])C(=O)OC([H])([H])C([H])([H])[H]
InChI Identifier
InChI=1S/C11H14O3/c1-3-13-10-7-5-9(6-8-10)11(12)14-4-2/h5-8H,3-4H2,1-2H3
InChI KeyHRAQMGWTPNOILP-UHFFFAOYSA-N