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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:57:32 UTC

Update Date

2023-02-21 17:25:57 UTC

HMDB ID

HMDB0037698

Secondary Accession Numbers

HMDB37698

Metabolite Identification

Common Name

Ethyl N-ethylanthranilate

Description

Ethyl N-ethylanthranilate belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. Ethyl N-ethylanthranilate is a fruity, neroli, and petitgrain tasting compound. Based on a literature review very few articles have been published on Ethyl N-ethylanthranilate.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0037698
     RDKit          3D
Ethyl N-ethylanthranilate
 29 29  0  0  0  0  0  0  0  0999 V2000
   -3.3674   -1.7371    0.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4331   -1.5691   -1.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1327   -1.0386   -0.7089 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0197    0.2557   -0.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1844    1.0431   -0.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1588    2.3159    0.3915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9461    2.7879    0.8383 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1943    2.0335    0.7936 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1884    0.7200    0.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4389   -0.0162    0.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5424   -1.1617   -0.1277 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6170    0.5693    0.7605 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8243   -0.1681    0.7485 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355   -0.5994   -0.6348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9227   -1.2259    0.9441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3628   -1.3400   -0.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4701   -2.8442    0.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8453   -0.8327   -1.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3041   -2.5327   -1.6154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3181   -1.6342   -0.8513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1378    0.6805   -0.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0674    2.9266    0.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9219    3.7970    1.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1419    2.4078    1.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6916   -1.1143    1.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6348    0.3875    1.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3287   -0.7736   -0.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7121   -1.5502   -0.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0424    0.2130   -1.3927 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
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
  9  4  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  5 21  1  0
  6 22  1  0
  7 23  1  0
  8 24  1  0
 13 25  1  0
 13 26  1  0
 14 27  1  0
 14 28  1  0
 14 29  1  0
M  END


  Mrv0541 05061309572D          

 14 14  0  0  0  0            999 V2000
    1.4289    3.3000    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
    1.4289    2.4750    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
    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    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 10  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11  9  1  0  0  0  0
 12  3  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  2  0  0  0  0
 14  4  1  0  0  0  0
 14 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037698

> <DATABASE_NAME>
hmdb

> <SMILES>
CCNC1=CC=CC=C1C(=O)OCC

> <INCHI_IDENTIFIER>
InChI=1S/C11H15NO2/c1-3-12-10-8-6-5-7-9(10)11(13)14-4-2/h5-8,12H,3-4H2,1-2H3

> <INCHI_KEY>
VKRBJLSSQUIOHL-UHFFFAOYSA-N

> <FORMULA>
C11H15NO2

> <MOLECULAR_WEIGHT>
193.2423

> <EXACT_MASS>
193.110278729

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
21.631149513087212

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 2-(ethylamino)benzoate

> <ALOGPS_LOGP>
2.62

> <JCHEM_LOGP>
2.8131168166666667

> <ALOGPS_LOGS>
-2.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.723085630607496

> <JCHEM_PKA_STRONGEST_BASIC>
2.368668629896545

> <JCHEM_POLAR_SURFACE_AREA>
38.33

> <JCHEM_REFRACTIVITY>
57.77430000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.10e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 2-(ethylamino)benzoate

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0037698
     RDKit          3D
Ethyl N-ethylanthranilate
 29 29  0  0  0  0  0  0  0  0999 V2000
   -3.3674   -1.7371    0.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4331   -1.5691   -1.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1327   -1.0386   -0.7089 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0197    0.2557   -0.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1844    1.0431   -0.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1588    2.3159    0.3915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9461    2.7879    0.8383 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1943    2.0335    0.7936 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1884    0.7200    0.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4389   -0.0162    0.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5424   -1.1617   -0.1277 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6170    0.5693    0.7605 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8243   -0.1681    0.7485 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355   -0.5994   -0.6348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9227   -1.2259    0.9441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3628   -1.3400   -0.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4701   -2.8442    0.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8453   -0.8327   -1.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3041   -2.5327   -1.6154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3181   -1.6342   -0.8513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1378    0.6805   -0.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0674    2.9266    0.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9219    3.7970    1.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1419    2.4078    1.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6916   -1.1143    1.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6348    0.3875    1.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3287   -0.7736   -0.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7121   -1.5502   -0.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0424    0.2130   -1.3927 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
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
  9  4  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  5 21  1  0
  6 22  1  0
  7 23  1  0
  8 24  1  0
 13 25  1  0
 13 26  1  0
 14 27  1  0
 14 28  1  0
 14 29  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+0
HETATM   13  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1   12                                                       
CONECT    4    2   14                                                       
CONECT    5    6    7                                                       
CONECT    6    5    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   10   11                                                  
CONECT   10    8    9   12                                                  
CONECT   11    9   13   14                                                  
CONECT   12    3   10                                                       
CONECT   13   11                                                            
CONECT   14    4   11                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

COMPND    HMDB0037698
HETATM    1  C1  UNL     1      -3.367  -1.737   0.074  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.433  -1.569  -1.103  1.00  0.00           C  
HETATM    3  N1  UNL     1      -1.133  -1.039  -0.709  1.00  0.00           N  
HETATM    4  C3  UNL     1      -1.020   0.256  -0.160  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.184   1.043  -0.108  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.159   2.316   0.392  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.946   2.788   0.838  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.194   2.033   0.794  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.188   0.720   0.283  1.00  0.00           C  
HETATM   10  C9  UNL     1       1.439  -0.016   0.281  1.00  0.00           C  
HETATM   11  O1  UNL     1       1.542  -1.162  -0.128  1.00  0.00           O  
HETATM   12  O2  UNL     1       2.617   0.569   0.760  1.00  0.00           O  
HETATM   13  C10 UNL     1       3.824  -0.168   0.748  1.00  0.00           C  
HETATM   14  C11 UNL     1       4.236  -0.599  -0.635  1.00  0.00           C  
HETATM   15  H1  UNL     1      -2.923  -1.226   0.944  1.00  0.00           H  
HETATM   16  H2  UNL     1      -4.363  -1.340  -0.189  1.00  0.00           H  
HETATM   17  H3  UNL     1      -3.470  -2.844   0.288  1.00  0.00           H  
HETATM   18  H4  UNL     1      -2.845  -0.833  -1.826  1.00  0.00           H  
HETATM   19  H5  UNL     1      -2.304  -2.533  -1.615  1.00  0.00           H  
HETATM   20  H6  UNL     1      -0.318  -1.634  -0.851  1.00  0.00           H  
HETATM   21  H7  UNL     1      -3.138   0.681  -0.462  1.00  0.00           H  
HETATM   22  H8  UNL     1      -3.067   2.927   0.431  1.00  0.00           H  
HETATM   23  H9  UNL     1      -0.922   3.797   1.235  1.00  0.00           H  
HETATM   24  H10 UNL     1       1.142   2.408   1.145  1.00  0.00           H  
HETATM   25  H11 UNL     1       3.692  -1.114   1.345  1.00  0.00           H  
HETATM   26  H12 UNL     1       4.635   0.387   1.245  1.00  0.00           H  
HETATM   27  H13 UNL     1       5.329  -0.774  -0.677  1.00  0.00           H  
HETATM   28  H14 UNL     1       3.712  -1.550  -0.947  1.00  0.00           H  
HETATM   29  H15 UNL     1       4.042   0.213  -1.393  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3   18   19
CONECT    3    4   20
CONECT    4    5    5    9
CONECT    5    6   21
CONECT    6    7    7   22
CONECT    7    8   23
CONECT    8    9    9   24
CONECT    9   10
CONECT   10   11   11   12
CONECT   12   13
CONECT   13   14   25   26
CONECT   14   27   28   29
END

HMDB0037698
     RDKit          3D
Ethyl N-ethylanthranilate
 29 29  0  0  0  0  0  0  0  0999 V2000
   -3.3674   -1.7371    0.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4331   -1.5691   -1.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1327   -1.0386   -0.7089 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0197    0.2557   -0.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1844    1.0431   -0.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1588    2.3159    0.3915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9461    2.7879    0.8383 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1943    2.0335    0.7936 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1884    0.7200    0.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4389   -0.0162    0.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5424   -1.1617   -0.1277 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6170    0.5693    0.7605 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8243   -0.1681    0.7485 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355   -0.5994   -0.6348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9227   -1.2259    0.9441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3628   -1.3400   -0.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4701   -2.8442    0.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8453   -0.8327   -1.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3041   -2.5327   -1.6154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3181   -1.6342   -0.8513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1378    0.6805   -0.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0674    2.9266    0.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9219    3.7970    1.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1419    2.4078    1.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6916   -1.1143    1.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6348    0.3875    1.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3287   -0.7736   -0.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7121   -1.5502   -0.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0424    0.2130   -1.3927 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
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
  9  4  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  5 21  1  0
  6 22  1  0
  7 23  1  0
  8 24  1  0
 13 25  1  0
 13 26  1  0
 14 27  1  0
 14 28  1  0
 14 29  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Ethyl N-ethylanthranilic acid	Generator
Benzoic acid, 2-(ethylamino)-, ethyl ester	HMDB
Diethyl anthranilate	HMDB
Ethyl (2-ethylaminophenyl)methanoate	HMDB
Ethyl 2-(ethylamino)benzoate	HMDB
Ethyl O-(ethylamino)benzoate	HMDB
Ethyl 2-(ethylamino)benzoic acid	Generator

Chemical Formula

C₁₁H₁₅NO₂

Average Molecular Weight

193.2423

Monoisotopic Molecular Weight

193.110278729

IUPAC Name

ethyl 2-(ethylamino)benzoate

Traditional Name

ethyl 2-(ethylamino)benzoate

CAS Registry Number

38446-21-8

SMILES

CCNC1=CC=CC=C1C(=O)OCC

InChI Identifier

InChI=1S/C11H15NO2/c1-3-12-10-8-6-5-7-9(10)11(13)14-4-2/h5-8,12H,3-4H2,1-2H3

InChI Key

VKRBJLSSQUIOHL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Benzoic acid esters

Alternative Parents

Substituents

Aminobenzoic acid or derivatives
Benzoate ester
Benzoyl
Aniline or substituted anilines
Phenylalkylamine
Secondary aliphatic/aromatic amine
Vinylogous amide
Amino acid or derivatives
Carboxylic acid ester
Secondary amine
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Amine
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Cellular substructure

Membrane (HMDB: HMDB0037698)
Cell membrane (HMDB: HMDB0037698)

Source

Exogenous

Exogenous (HMDB: HMDB0037698)

Food

Food (HMDB: HMDB0037698)

Process

Not Available

Role

Industrial application

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0037698)

Biological role

Nutrient (HMDB: HMDB0037698)

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
Water Solubility	0.81 g/L	ALOGPS
logP	2.62	ALOGPS
logP	2.81	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	18.72	ChemAxon
pKa (Strongest Basic)	2.37	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	38.33 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	57.77 m³·mol⁻¹	ChemAxon
Polarizability	21.63 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	145.001	31661259
DarkChem	[M-H]-	143.289	31661259
DeepCCS	[M+H]+	145.166	30932474
DeepCCS	[M-H]-	142.807	30932474
DeepCCS	[M-2H]-	178.273	30932474
DeepCCS	[M+Na]+	153.631	30932474
AllCCS	[M+H]+	142.9	32859911
AllCCS	[M+H-H2O]+	138.8	32859911
AllCCS	[M+NH4]+	146.7	32859911
AllCCS	[M+Na]+	147.8	32859911
AllCCS	[M-H]-	145.4	32859911
AllCCS	[M+Na-2H]-	146.1	32859911
AllCCS	[M+HCOO]-	147.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ethyl N-ethylanthranilate	CCNC1=CC=CC=C1C(=O)OCC	2146.1	Standard polar	33892256
Ethyl N-ethylanthranilate	CCNC1=CC=CC=C1C(=O)OCC	1588.9	Standard non polar	33892256
Ethyl N-ethylanthranilate	CCNC1=CC=CC=C1C(=O)OCC	1525.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Ethyl N-ethylanthranilate,1TMS,isomer #1	CCOC(=O)C1=CC=CC=C1N(CC)[Si](C)(C)C	1548.9	Semi standard non polar	33892256
Ethyl N-ethylanthranilate,1TMS,isomer #1	CCOC(=O)C1=CC=CC=C1N(CC)[Si](C)(C)C	1716.4	Standard non polar	33892256
Ethyl N-ethylanthranilate,1TBDMS,isomer #1	CCOC(=O)C1=CC=CC=C1N(CC)[Si](C)(C)C(C)(C)C	1773.7	Semi standard non polar	33892256
Ethyl N-ethylanthranilate,1TBDMS,isomer #1	CCOC(=O)C1=CC=CC=C1N(CC)[Si](C)(C)C(C)(C)C	1898.3	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Ethyl N-ethylanthranilate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0092-3900000000-9223b086a5952dc43a0d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ethyl N-ethylanthranilate 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 - Ethyl N-ethylanthranilate 10V, Positive-QTOF	splash10-0007-0900000000-0b4fe058430717792b32	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl N-ethylanthranilate 20V, Positive-QTOF	splash10-0002-1900000000-95058e2ebd7f48758b35	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl N-ethylanthranilate 40V, Positive-QTOF	splash10-00bd-9800000000-024e6cfa9e7df7448eb3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl N-ethylanthranilate 10V, Negative-QTOF	splash10-0006-0900000000-3e84c5be9082cb5ba5a6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl N-ethylanthranilate 20V, Negative-QTOF	splash10-006x-1900000000-41142c846557640a77c6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl N-ethylanthranilate 40V, Negative-QTOF	splash10-006x-9800000000-63c29237661d7ab6f9eb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl N-ethylanthranilate 10V, Negative-QTOF	splash10-0006-1900000000-55ad311f3c81b500c3e2	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl N-ethylanthranilate 20V, Negative-QTOF	splash10-006x-4900000000-297da5bc11816d145765	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl N-ethylanthranilate 40V, Negative-QTOF	splash10-0006-9300000000-a122d15e3a16b2c41662	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl N-ethylanthranilate 10V, Positive-QTOF	splash10-006t-0900000000-55bf41e032494df95f2e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl N-ethylanthranilate 20V, Positive-QTOF	splash10-00dj-0900000000-eec2dad2a37649bbbda0	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl N-ethylanthranilate 40V, Positive-QTOF	splash10-00xu-9600000000-3b8c349dedc9bbecb44e	2021-09-24	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB016826

KNApSAcK ID

Not Available

Chemspider ID

55831

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

61980

PDB ID

Not Available

ChEBI ID

165192

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Ethyl N-ethylanthranilate (HMDB0037698)

MOL for HMDB0037698 (Ethyl N-ethylanthranilate)

3D MOL for HMDB0037698 (Ethyl N-ethylanthranilate)

3D SDF for HMDB0037698 (Ethyl N-ethylanthranilate)

3D-SDF for HMDB0037698 (Ethyl N-ethylanthranilate)

PDB for HMDB0037698 (Ethyl N-ethylanthranilate)

3D PDB for HMDB0037698 (Ethyl N-ethylanthranilate)

SMILES for HMDB0037698 (Ethyl N-ethylanthranilate)

INCHI for HMDB0037698 (Ethyl N-ethylanthranilate)

Structure for HMDB0037698 (Ethyl N-ethylanthranilate)

3D Structure for HMDB0037698 (Ethyl N-ethylanthranilate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra