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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2014-04-16 17:58:52 UTC

Update Date

2023-02-21 17:30:25 UTC

HMDB ID

HMDB0061682

Secondary Accession Numbers

HMDB61682

Metabolite Identification

Common Name

2-Acetamido-4-methylphenyl acetate

Description

2-Acetamido-4-methylphenyl acetate belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group. 2-Acetamido-4-methylphenyl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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

HMDB0061682
     RDKit          3D
2-Acetamido-4-methylphenyl acetate
 28 28  0  0  0  0  0  0  0  0999 V2000
   -2.9090   -2.6432    0.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3369   -1.2340    0.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1483   -0.2985    0.1814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9690   -1.0509   -0.0998 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3475    0.2109   -0.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9860    1.4241   -0.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2897    2.6356   -0.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0011    3.9339   -0.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0692    2.6371   -0.4975 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6838    1.4160   -0.5459 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0502    0.2130   -0.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7641   -1.0029   -0.4830 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2731   -1.5479    0.6859 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0408   -2.8405    0.6744 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0643   -0.9126    1.7582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1460   -3.3871   -0.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1330   -2.7885    1.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8208   -2.6708   -0.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3414   -1.9336   -0.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0525    1.4920   -0.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0828    3.7477   -0.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6420    4.5091    0.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8883    4.5223   -1.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5816    3.5863   -0.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7730    1.4304   -0.6985 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4536   -3.6688    0.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3868   -3.0483    1.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9537   -2.7309    0.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 11  5  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  4 19  1  0
  6 20  1  0
  8 21  1  0
  8 22  1  0
  8 23  1  0
  9 24  1  0
 10 25  1  0
 14 26  1  0
 14 27  1  0
 14 28  1  0
M  END


  Mrv0541 04161410592D          

 15 15  0  0  0  0            999 V2000
   -2.5758   -0.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2903   -0.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2903   -1.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5758   -1.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8614   -1.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8614   -0.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0048   -1.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1469   -0.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1469    0.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8614    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4324    0.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1469   -1.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4324   -1.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4324   -0.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2819   -1.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  3  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0061682

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)NC1=CC(C)=CC=C1OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H13NO3/c1-7-4-5-11(15-9(3)14)10(6-7)12-8(2)13/h4-6H,1-3H3,(H,12,13)

> <INCHI_KEY>
GPJFMEZBKSINFK-UHFFFAOYSA-N

> <FORMULA>
C11H13NO3

> <MOLECULAR_WEIGHT>
207.2258

> <EXACT_MASS>
207.089543287

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
21.854847785536492

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-acetamido-4-methylphenyl acetate

> <ALOGPS_LOGP>
1.28

> <JCHEM_LOGP>
1.9816385470000002

> <ALOGPS_LOGS>
-2.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.40151845520878

> <JCHEM_PKA_STRONGEST_BASIC>
-4.512668416271506

> <JCHEM_POLAR_SURFACE_AREA>
55.4

> <JCHEM_REFRACTIVITY>
57.09460000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.78e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-acetamido-4-methylphenyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0061682
     RDKit          3D
2-Acetamido-4-methylphenyl acetate
 28 28  0  0  0  0  0  0  0  0999 V2000
   -2.9090   -2.6432    0.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3369   -1.2340    0.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1483   -0.2985    0.1814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9690   -1.0509   -0.0998 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3475    0.2109   -0.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9860    1.4241   -0.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2897    2.6356   -0.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0011    3.9339   -0.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0692    2.6371   -0.4975 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6838    1.4160   -0.5459 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0502    0.2130   -0.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7641   -1.0029   -0.4830 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2731   -1.5479    0.6859 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0408   -2.8405    0.6744 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0643   -0.9126    1.7582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1460   -3.3871   -0.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1330   -2.7885    1.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8208   -2.6708   -0.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3414   -1.9336   -0.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0525    1.4920   -0.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0828    3.7477   -0.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6420    4.5091    0.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8883    4.5223   -1.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5816    3.5863   -0.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7730    1.4304   -0.6985 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4536   -3.6688    0.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3868   -3.0483    1.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9537   -2.7309    0.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 11  5  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  4 19  1  0
  6 20  1  0
  8 21  1  0
  8 22  1  0
  8 23  1  0
  9 24  1  0
 10 25  1  0
 14 26  1  0
 14 27  1  0
 14 28  1  0
M  END

HEADER    PROTEIN                                 16-APR-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-14         0                                  
HETATM    1  C   UNK     0      -4.808  -0.443   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.142  -1.213   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.142  -2.753   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.808  -3.523   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.475  -2.753   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.475  -1.213   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -7.476  -3.523   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.141  -0.443   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -2.141   1.097   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -3.475   1.867   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.807   1.866   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      -2.141  -3.523   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      -0.807  -2.753   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.807  -1.213   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.526  -3.523   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    7                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   12                                                  
CONECT    6    1    5    8                                                  
CONECT    7    3                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    5   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

COMPND    HMDB0061682
HETATM    1  C1  UNL     1      -2.909  -2.643   0.220  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.337  -1.234   0.097  1.00  0.00           C  
HETATM    3  O1  UNL     1      -3.148  -0.298   0.181  1.00  0.00           O  
HETATM    4  N1  UNL     1      -0.969  -1.051  -0.100  1.00  0.00           N  
HETATM    5  C3  UNL     1      -0.347   0.211  -0.225  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.986   1.424  -0.173  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.290   2.636  -0.308  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.001   3.934  -0.248  1.00  0.00           C  
HETATM    9  C7  UNL     1       1.069   2.637  -0.498  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.684   1.416  -0.546  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.050   0.213  -0.421  1.00  0.00           C  
HETATM   12  O2  UNL     1       1.764  -1.003  -0.483  1.00  0.00           O  
HETATM   13  C10 UNL     1       2.273  -1.548   0.686  1.00  0.00           C  
HETATM   14  C11 UNL     1       3.041  -2.840   0.674  1.00  0.00           C  
HETATM   15  O3  UNL     1       2.064  -0.913   1.758  1.00  0.00           O  
HETATM   16  H1  UNL     1      -2.146  -3.387  -0.071  1.00  0.00           H  
HETATM   17  H2  UNL     1      -3.133  -2.789   1.301  1.00  0.00           H  
HETATM   18  H3  UNL     1      -3.821  -2.671  -0.405  1.00  0.00           H  
HETATM   19  H4  UNL     1      -0.341  -1.934  -0.160  1.00  0.00           H  
HETATM   20  H5  UNL     1      -2.053   1.492  -0.026  1.00  0.00           H  
HETATM   21  H6  UNL     1      -2.083   3.748  -0.074  1.00  0.00           H  
HETATM   22  H7  UNL     1      -0.642   4.509   0.638  1.00  0.00           H  
HETATM   23  H8  UNL     1      -0.888   4.522  -1.196  1.00  0.00           H  
HETATM   24  H9  UNL     1       1.582   3.586  -0.598  1.00  0.00           H  
HETATM   25  H10 UNL     1       2.773   1.430  -0.698  1.00  0.00           H  
HETATM   26  H11 UNL     1       2.454  -3.669   0.272  1.00  0.00           H  
HETATM   27  H12 UNL     1       3.387  -3.048   1.694  1.00  0.00           H  
HETATM   28  H13 UNL     1       3.954  -2.731   0.044  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3    3    4
CONECT    4    5   19
CONECT    5    6    6   11
CONECT    6    7   20
CONECT    7    8    9    9
CONECT    8   21   22   23
CONECT    9   10   24
CONECT   10   11   11   25
CONECT   11   12
CONECT   12   13
CONECT   13   14   15   15
CONECT   14   26   27   28
END

HMDB0061682
     RDKit          3D
2-Acetamido-4-methylphenyl acetate
 28 28  0  0  0  0  0  0  0  0999 V2000
   -2.9090   -2.6432    0.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3369   -1.2340    0.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1483   -0.2985    0.1814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9690   -1.0509   -0.0998 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3475    0.2109   -0.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9860    1.4241   -0.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2897    2.6356   -0.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0011    3.9339   -0.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0692    2.6371   -0.4975 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6838    1.4160   -0.5459 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0502    0.2130   -0.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7641   -1.0029   -0.4830 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2731   -1.5479    0.6859 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0408   -2.8405    0.6744 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0643   -0.9126    1.7582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1460   -3.3871   -0.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1330   -2.7885    1.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8208   -2.6708   -0.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3414   -1.9336   -0.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0525    1.4920   -0.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0828    3.7477   -0.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6420    4.5091    0.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8883    4.5223   -1.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5816    3.5863   -0.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7730    1.4304   -0.6985 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4536   -3.6688    0.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3868   -3.0483    1.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9537   -2.7309    0.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 11  5  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  4 19  1  0
  6 20  1  0
  8 21  1  0
  8 22  1  0
  8 23  1  0
  9 24  1  0
 10 25  1  0
 14 26  1  0
 14 27  1  0
 14 28  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2-Acetamido-4-methylphenyl)acetate	ChEBI
(2-Acetamido-4-methylphenyl)acetic acid	Generator
2-Acetamido-4-methylphenyl acetic acid	Generator
2-(Acetylamino)-4-methylphenyl acetic acid	HMDB
2-acetamido-4-Methylphenyl acetate	ChEBI

Chemical Formula

C₁₁H₁₃NO₃

Average Molecular Weight

207.2258

Monoisotopic Molecular Weight

207.089543287

IUPAC Name

2-acetamido-4-methylphenyl acetate

Traditional Name

2-acetamido-4-methylphenyl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)NC1=CC(C)=CC=C1OC(C)=O

InChI Identifier

InChI=1S/C11H13NO3/c1-7-4-5-11(15-9(3)14)10(6-7)12-8(2)13/h4-6H,1-3H3,(H,12,13)

InChI Key

GPJFMEZBKSINFK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenol esters

Sub Class

Not Available

Direct Parent

Phenol esters

Alternative Parents

Substituents

Acetanilide
Phenol ester
N-acetylarylamine
Anilide
Phenoxy compound
N-arylamide
Toluene
Monocyclic benzene moiety
Acetamide
Carboxamide group
Carboxylic acid ester
Secondary carboxylic acid amide
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organonitrogen compound
Organic oxide
Organic nitrogen compound
Organopnictogen compound
Carbonyl group
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

acetate ester (CHEBI:84085 )
acetamides (CHEBI:84085 )
toluenes (CHEBI:84085 )

Ontology

Not Available

Exogenous (HMDB: HMDB0061682)

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
Water Solubility	0.48 g/L	ALOGPS
logP	1.28	ALOGPS
logP	1.98	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	12.4	ChemAxon
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	55.4 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	57.09 m³·mol⁻¹	ChemAxon
Polarizability	21.85 Å³	ChemAxon
Number of Rings	1	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
DarkChem	[M+H]+	149.642	31661259
DarkChem	[M-H]-	148.968	31661259
DeepCCS	[M+H]+	145.172	30932474
DeepCCS	[M-H]-	142.814	30932474
DeepCCS	[M-2H]-	177.888	30932474
DeepCCS	[M+Na]+	152.918	30932474
AllCCS	[M+H]+	145.4	32859911
AllCCS	[M+H-H2O]+	141.4	32859911
AllCCS	[M+NH4]+	149.1	32859911
AllCCS	[M+Na]+	150.2	32859911
AllCCS	[M-H]-	146.7	32859911
AllCCS	[M+Na-2H]-	147.3	32859911
AllCCS	[M+HCOO]-	148.1	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	4.78 minutes	32390414
Predicted by Siyang on May 30, 2022	12.4016 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.29 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1761.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	362.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	137.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	199.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	84.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	430.0 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	585.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	97.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1003.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	372.7 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	1332.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	333.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	328.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	353.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	164.9 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	90.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Acetamido-4-methylphenyl acetate	CC(=O)NC1=CC(C)=CC=C1OC(C)=O	2458.8	Standard polar	33892256
2-Acetamido-4-methylphenyl acetate	CC(=O)NC1=CC(C)=CC=C1OC(C)=O	1780.1	Standard non polar	33892256
2-Acetamido-4-methylphenyl acetate	CC(=O)NC1=CC(C)=CC=C1OC(C)=O	1741.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Acetamido-4-methylphenyl acetate,1TMS,isomer #1	CC(=O)OC1=CC=C(C)C=C1N(C(C)=O)[Si](C)(C)C	1620.1	Semi standard non polar	33892256
2-Acetamido-4-methylphenyl acetate,1TMS,isomer #1	CC(=O)OC1=CC=C(C)C=C1N(C(C)=O)[Si](C)(C)C	1760.1	Standard non polar	33892256
2-Acetamido-4-methylphenyl acetate,1TMS,isomer #1	CC(=O)OC1=CC=C(C)C=C1N(C(C)=O)[Si](C)(C)C	2187.8	Standard polar	33892256
2-Acetamido-4-methylphenyl acetate,1TBDMS,isomer #1	CC(=O)OC1=CC=C(C)C=C1N(C(C)=O)[Si](C)(C)C(C)(C)C	1878.8	Semi standard non polar	33892256
2-Acetamido-4-methylphenyl acetate,1TBDMS,isomer #1	CC(=O)OC1=CC=C(C)C=C1N(C(C)=O)[Si](C)(C)C(C)(C)C	1953.4	Standard non polar	33892256
2-Acetamido-4-methylphenyl acetate,1TBDMS,isomer #1	CC(=O)OC1=CC=C(C)C=C1N(C(C)=O)[Si](C)(C)C(C)(C)C	2316.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Acetamido-4-methylphenyl acetate GC-MS (Non-derivatized) - 70eV, Positive	splash10-02ml-2900000000-72309acfbe3afb33652c	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Acetamido-4-methylphenyl acetate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Acetamido-4-methylphenyl acetate 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 - 2-Acetamido-4-methylphenyl acetate 10V, Positive-QTOF	splash10-0aos-0950000000-d9d69a0b4959dcb6736c	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Acetamido-4-methylphenyl acetate 20V, Positive-QTOF	splash10-05mk-0900000000-de4e3687431b27709724	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Acetamido-4-methylphenyl acetate 40V, Positive-QTOF	splash10-0ab9-2900000000-3e52b5ca416fb8d2b318	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Acetamido-4-methylphenyl acetate 10V, Negative-QTOF	splash10-0bt9-1890000000-8e62ee2a0e55a4269674	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Acetamido-4-methylphenyl acetate 20V, Negative-QTOF	splash10-08fr-2920000000-503d2c258fa42f199c6b	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Acetamido-4-methylphenyl acetate 40V, Negative-QTOF	splash10-0abc-9600000000-5f53185b5042c1c9b1f0	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Acetamido-4-methylphenyl acetate 10V, Positive-QTOF	splash10-0a4i-0190000000-83c5489394eee2e6a9a7	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Acetamido-4-methylphenyl acetate 20V, Positive-QTOF	splash10-05fr-0920000000-b371f1a77f8a92195fc7	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Acetamido-4-methylphenyl acetate 40V, Positive-QTOF	splash10-05fr-3900000000-1f1b6b7efa06bdf156fb	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Acetamido-4-methylphenyl acetate 10V, Negative-QTOF	splash10-08fr-0960000000-93149ce7c0a2490b2973	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Acetamido-4-methylphenyl acetate 20V, Negative-QTOF	splash10-0229-0900000000-342a5115f70552765e0a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Acetamido-4-methylphenyl acetate 40V, Negative-QTOF	splash10-00dl-6900000000-bb0611bb8d0d42e48b28	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

Not Available

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

734306

PDB ID

Not Available

ChEBI ID

84085

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

Not Available

Showing metabocard for 2-Acetamido-4-methylphenyl acetate (HMDB0061682)

MOL for HMDB0061682 (2-Acetamido-4-methylphenyl acetate)

3D MOL for HMDB0061682 (2-Acetamido-4-methylphenyl acetate)

3D SDF for HMDB0061682 (2-Acetamido-4-methylphenyl acetate)

3D-SDF for HMDB0061682 (2-Acetamido-4-methylphenyl acetate)

PDB for HMDB0061682 (2-Acetamido-4-methylphenyl acetate)

3D PDB for HMDB0061682 (2-Acetamido-4-methylphenyl acetate)

SMILES for HMDB0061682 (2-Acetamido-4-methylphenyl acetate)

INCHI for HMDB0061682 (2-Acetamido-4-methylphenyl acetate)

Structure for HMDB0061682 (2-Acetamido-4-methylphenyl acetate)

3D Structure for HMDB0061682 (2-Acetamido-4-methylphenyl acetate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra