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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 01:57:16 UTC

Update Date

2021-09-26 22:58:52 UTC

HMDB ID

HMDB0248535

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Aprofene

Description

Aprofene, also known as aprophen, belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups. Based on a literature review very few articles have been published on Aprofene. This compound has been identified in human blood as reported by (PMID: 31557052 ). Aprofene is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Aprofene 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

HMDB0248535
     RDKit          3D
Aprofene
 51 52  0  0  0  0  0  0  0  0999 V2000
    5.5676   -1.5541    0.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3551   -0.8013    0.6253 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    0.2765   -0.2108 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    1.4033   -0.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1457    1.1573   -0.9189 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6481    0.7668    0.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5397   -0.1926   -0.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2815    0.3801    0.2980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8021   -0.4888    0.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6315   -1.6602   -0.3653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1964   -0.0566    0.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0859    0.4516    1.9184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6747    1.0603   -0.3677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5614    1.0302   -1.7528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0352    2.0958   -2.4815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6184    3.1925   -1.8895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7426    3.2444   -0.5102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2660    2.1764    0.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0790   -1.2325    0.4020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8150   -2.3759    1.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6270   -3.4850    1.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7456   -3.4759    0.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0456   -2.3360   -0.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1981   -1.2257   -0.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5655   -2.5207    0.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5283   -1.0948    0.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4631   -1.9156   -0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5871   -0.4022    1.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5366   -1.5545    0.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3014    2.2349   -0.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9937    1.8184    0.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1876    0.2613   -1.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3980    2.0056   -1.6255 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0152    1.1685   -0.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3776    1.7277   -0.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6396    0.9637    1.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5845   -1.1395    0.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3987   -0.3870   -1.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4520    1.3442    1.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5556   -0.3508    2.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0608    0.5733    2.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0990    0.1614   -2.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9655    2.1105   -3.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9763    4.0050   -2.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2027    4.1004    0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3797    2.2481    1.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9164   -2.3556    1.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3851   -4.3570    1.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4254   -4.3178    0.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9282   -2.3304   -1.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4245   -0.3479   -0.9577 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  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 11 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 18 13  1  0
 24 19  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  0
  7 38  1  0
 12 39  1  0
 12 40  1  0
 12 41  1  0
 14 42  1  0
 15 43  1  0
 16 44  1  0
 17 45  1  0
 18 46  1  0
 20 47  1  0
 21 48  1  0
 22 49  1  0
 23 50  1  0
 24 51  1  0
M  END


  Mrv1572004221605162D          

 24 25  0  0  0  0            999 V2000
    3.6020   -0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454    0.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908   -2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3164   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309   -0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7467   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8408    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7467   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0322   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2533    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0322   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3177   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6033    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8408   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4599   -0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3177   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0158   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8888   -0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6033   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309   -0.9059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8888   -0.0809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1743   -1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  8  6  2  0  0  0  0
  9  6  1  0  0  0  0
 10  7  2  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  2  0  0  0  0
 14 10  1  0  0  0  0
 15 11  2  0  0  0  0
 17 16  1  0  0  0  0
 18 12  2  0  0  0  0
 18 13  1  0  0  0  0
 19 14  2  0  0  0  0
 19 15  1  0  0  0  0
 21  3  1  0  0  0  0
 21 18  1  0  0  0  0
 21 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22  4  1  0  0  0  0
 22  5  1  0  0  0  0
 22 16  1  0  0  0  0
 23 20  2  0  0  0  0
 24 17  1  0  0  0  0
 24 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248535

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H27NO2/c1-4-22(5-2)16-17-24-20(23)21(3,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15H,4-5,16-17H2,1-3H3

> <INCHI_KEY>
DIDYGLSKVUKRRP-UHFFFAOYSA-N

> <FORMULA>
C21H27NO2

> <MOLECULAR_WEIGHT>
325.452

> <EXACT_MASS>
325.204179113

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
38.003488770364626

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(diethylamino)ethyl 2,2-diphenylpropanoate

> <ALOGPS_LOGP>
4.37

> <JCHEM_LOGP>
4.721953145999999

> <ALOGPS_LOGS>
-4.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.96203561992007

> <JCHEM_POLAR_SURFACE_AREA>
29.540000000000003

> <JCHEM_REFRACTIVITY>
98.701

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.68e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(diethylamino)ethyl 2,2-diphenylpropanoate

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0248535
     RDKit          3D
Aprofene
 51 52  0  0  0  0  0  0  0  0999 V2000
    5.5676   -1.5541    0.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3551   -0.8013    0.6253 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    0.2765   -0.2108 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    1.4033   -0.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1457    1.1573   -0.9189 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6481    0.7668    0.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5397   -0.1926   -0.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2815    0.3801    0.2980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8021   -0.4888    0.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6315   -1.6602   -0.3653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1964   -0.0566    0.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0859    0.4516    1.9184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6747    1.0603   -0.3677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5614    1.0302   -1.7528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0352    2.0958   -2.4815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6184    3.1925   -1.8895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7426    3.2444   -0.5102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2660    2.1764    0.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0790   -1.2325    0.4020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8150   -2.3759    1.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6270   -3.4850    1.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7456   -3.4759    0.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0456   -2.3360   -0.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1981   -1.2257   -0.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5655   -2.5207    0.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5283   -1.0948    0.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4631   -1.9156   -0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5871   -0.4022    1.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5366   -1.5545    0.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3014    2.2349   -0.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9937    1.8184    0.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1876    0.2613   -1.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3980    2.0056   -1.6255 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0152    1.1685   -0.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3776    1.7277   -0.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6396    0.9637    1.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5845   -1.1395    0.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3987   -0.3870   -1.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4520    1.3442    1.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5556   -0.3508    2.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0608    0.5733    2.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0990    0.1614   -2.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9655    2.1105   -3.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9763    4.0050   -2.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2027    4.1004    0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3797    2.2481    1.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9164   -2.3556    1.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3851   -4.3570    1.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4254   -4.3178    0.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9282   -2.3304   -1.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4245   -0.3479   -0.9577 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  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 11 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 18 13  1  0
 24 19  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  0
  7 38  1  0
 12 39  1  0
 12 40  1  0
 12 41  1  0
 14 42  1  0
 15 43  1  0
 16 44  1  0
 17 45  1  0
 18 46  1  0
 20 47  1  0
 21 48  1  0
 22 49  1  0
 23 50  1  0
 24 51  1  0
M  END

HEADER    PROTEIN                                 22-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-APR-16         0                                  
HETATM    1  C   UNK     0       6.724  -1.691   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.725   0.619   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.289  -3.795   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.057  -2.461   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.391  -0.151   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      20.060  -4.771   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      18.369   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      20.060  -3.231   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      18.727  -5.541   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.829   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      19.139   0.206   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      18.727  -2.461   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      17.393  -4.771   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.059   0.206   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      18.369  -1.127   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.725  -2.461   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.058  -1.691   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      17.393  -3.231   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      16.829  -1.127   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.726  -1.691   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      16.059  -2.461   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       9.391  -1.691   0.000  0.00  0.00           N+0
HETATM   23  O   UNK     0      14.726  -0.151   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      13.392  -2.461   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3   21                                                            
CONECT    4    1   22                                                       
CONECT    5    2   22                                                       
CONECT    6    8    9                                                       
CONECT    7   10   11                                                       
CONECT    8    6   12                                                       
CONECT    9    6   13                                                       
CONECT   10    7   14                                                       
CONECT   11    7   15                                                       
CONECT   12    8   18                                                       
CONECT   13    9   18                                                       
CONECT   14   10   19                                                       
CONECT   15   11   19                                                       
CONECT   16   17   22                                                       
CONECT   17   16   24                                                       
CONECT   18   12   13   21                                                  
CONECT   19   14   15   21                                                  
CONECT   20   21   23   24                                                  
CONECT   21    3   18   19   20                                             
CONECT   22    4    5   16                                                  
CONECT   23   20                                                            
CONECT   24   17   20                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   50    0
END

COMPND    HMDB0248535
HETATM    1  C1  UNL     1       5.568  -1.554   0.156  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.355  -0.801   0.625  1.00  0.00           C  
HETATM    3  N1  UNL     1       3.944   0.276  -0.211  1.00  0.00           N  
HETATM    4  C3  UNL     1       4.837   1.403  -0.249  1.00  0.00           C  
HETATM    5  C4  UNL     1       6.146   1.157  -0.919  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.648   0.767   0.161  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.540  -0.193  -0.100  1.00  0.00           C  
HETATM    8  O1  UNL     1       0.281   0.380   0.298  1.00  0.00           O  
HETATM    9  C7  UNL     1      -0.802  -0.489   0.112  1.00  0.00           C  
HETATM   10  O2  UNL     1      -0.632  -1.660  -0.365  1.00  0.00           O  
HETATM   11  C8  UNL     1      -2.196  -0.057   0.475  1.00  0.00           C  
HETATM   12  C9  UNL     1      -2.086   0.452   1.918  1.00  0.00           C  
HETATM   13  C10 UNL     1      -2.675   1.060  -0.368  1.00  0.00           C  
HETATM   14  C11 UNL     1      -2.561   1.030  -1.753  1.00  0.00           C  
HETATM   15  C12 UNL     1      -3.035   2.096  -2.481  1.00  0.00           C  
HETATM   16  C13 UNL     1      -3.618   3.192  -1.890  1.00  0.00           C  
HETATM   17  C14 UNL     1      -3.743   3.244  -0.510  1.00  0.00           C  
HETATM   18  C15 UNL     1      -3.266   2.176   0.197  1.00  0.00           C  
HETATM   19  C16 UNL     1      -3.079  -1.232   0.402  1.00  0.00           C  
HETATM   20  C17 UNL     1      -2.815  -2.376   1.121  1.00  0.00           C  
HETATM   21  C18 UNL     1      -3.627  -3.485   1.065  1.00  0.00           C  
HETATM   22  C19 UNL     1      -4.746  -3.476   0.274  1.00  0.00           C  
HETATM   23  C20 UNL     1      -5.046  -2.336  -0.468  1.00  0.00           C  
HETATM   24  C21 UNL     1      -4.198  -1.226  -0.388  1.00  0.00           C  
HETATM   25  H1  UNL     1       5.566  -2.521   0.750  1.00  0.00           H  
HETATM   26  H2  UNL     1       6.528  -1.095   0.387  1.00  0.00           H  
HETATM   27  H3  UNL     1       5.463  -1.916  -0.899  1.00  0.00           H  
HETATM   28  H4  UNL     1       4.587  -0.402   1.633  1.00  0.00           H  
HETATM   29  H5  UNL     1       3.537  -1.554   0.657  1.00  0.00           H  
HETATM   30  H6  UNL     1       4.301   2.235  -0.793  1.00  0.00           H  
HETATM   31  H7  UNL     1       4.994   1.818   0.781  1.00  0.00           H  
HETATM   32  H8  UNL     1       6.188   0.261  -1.564  1.00  0.00           H  
HETATM   33  H9  UNL     1       6.398   2.006  -1.626  1.00  0.00           H  
HETATM   34  H10 UNL     1       7.015   1.169  -0.202  1.00  0.00           H  
HETATM   35  H11 UNL     1       2.378   1.728  -0.332  1.00  0.00           H  
HETATM   36  H12 UNL     1       2.640   0.964   1.274  1.00  0.00           H  
HETATM   37  H13 UNL     1       1.584  -1.139   0.465  1.00  0.00           H  
HETATM   38  H14 UNL     1       1.399  -0.387  -1.205  1.00  0.00           H  
HETATM   39  H15 UNL     1      -1.452   1.344   1.896  1.00  0.00           H  
HETATM   40  H16 UNL     1      -1.556  -0.351   2.510  1.00  0.00           H  
HETATM   41  H17 UNL     1      -3.061   0.573   2.393  1.00  0.00           H  
HETATM   42  H18 UNL     1      -2.099   0.161  -2.230  1.00  0.00           H  
HETATM   43  H19 UNL     1      -2.965   2.111  -3.572  1.00  0.00           H  
HETATM   44  H20 UNL     1      -3.976   4.005  -2.505  1.00  0.00           H  
HETATM   45  H21 UNL     1      -4.203   4.100   0.002  1.00  0.00           H  
HETATM   46  H22 UNL     1      -3.380   2.248   1.290  1.00  0.00           H  
HETATM   47  H23 UNL     1      -1.916  -2.356   1.746  1.00  0.00           H  
HETATM   48  H24 UNL     1      -3.385  -4.357   1.640  1.00  0.00           H  
HETATM   49  H25 UNL     1      -5.425  -4.318   0.187  1.00  0.00           H  
HETATM   50  H26 UNL     1      -5.928  -2.330  -1.091  1.00  0.00           H  
HETATM   51  H27 UNL     1      -4.424  -0.348  -0.958  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3   28   29
CONECT    3    4    6
CONECT    4    5   30   31
CONECT    5   32   33   34
CONECT    6    7   35   36
CONECT    7    8   37   38
CONECT    8    9
CONECT    9   10   10   11
CONECT   11   12   13   19
CONECT   12   39   40   41
CONECT   13   14   14   18
CONECT   14   15   42
CONECT   15   16   16   43
CONECT   16   17   44
CONECT   17   18   18   45
CONECT   18   46
CONECT   19   20   20   24
CONECT   20   21   47
CONECT   21   22   22   48
CONECT   22   23   49
CONECT   23   24   24   50
CONECT   24   51
END

HMDB0248535
     RDKit          3D
Aprofene
 51 52  0  0  0  0  0  0  0  0999 V2000
    5.5676   -1.5541    0.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3551   -0.8013    0.6253 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    0.2765   -0.2108 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    1.4033   -0.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1457    1.1573   -0.9189 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6481    0.7668    0.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5397   -0.1926   -0.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2815    0.3801    0.2980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8021   -0.4888    0.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6315   -1.6602   -0.3653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1964   -0.0566    0.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0859    0.4516    1.9184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6747    1.0603   -0.3677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5614    1.0302   -1.7528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0352    2.0958   -2.4815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6184    3.1925   -1.8895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7426    3.2444   -0.5102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2660    2.1764    0.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0790   -1.2325    0.4020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8150   -2.3759    1.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6270   -3.4850    1.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7456   -3.4759    0.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0456   -2.3360   -0.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1981   -1.2257   -0.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5655   -2.5207    0.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5283   -1.0948    0.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4631   -1.9156   -0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5871   -0.4022    1.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5366   -1.5545    0.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3014    2.2349   -0.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9937    1.8184    0.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1876    0.2613   -1.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3980    2.0056   -1.6255 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0152    1.1685   -0.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3776    1.7277   -0.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6396    0.9637    1.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5845   -1.1395    0.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3987   -0.3870   -1.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4520    1.3442    1.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5556   -0.3508    2.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0608    0.5733    2.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0990    0.1614   -2.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9655    2.1105   -3.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9763    4.0050   -2.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2027    4.1004    0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3797    2.2481    1.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9164   -2.3556    1.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3851   -4.3570    1.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4254   -4.3178    0.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9282   -2.3304   -1.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4245   -0.3479   -0.9577 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  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 11 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 18 13  1  0
 24 19  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  0
  7 38  1  0
 12 39  1  0
 12 40  1  0
 12 41  1  0
 14 42  1  0
 15 43  1  0
 16 44  1  0
 17 45  1  0
 18 46  1  0
 20 47  1  0
 21 48  1  0
 22 49  1  0
 23 50  1  0
 24 51  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-(Diethylamino)ethyl 2,2-diphenylpropanoic acid	HMDB
Aprofen	HMDB
Aprophen	HMDB
2,2-Diphenylpropanoic acid N,N-diethylaminoethyl ester	HMDB
Aprofen hydrochloride	HMDB

Chemical Formula

C₂₁H₂₇NO₂

Average Molecular Weight

325.452

Monoisotopic Molecular Weight

325.204179113

IUPAC Name

2-(diethylamino)ethyl 2,2-diphenylpropanoate

Traditional Name

2-(diethylamino)ethyl 2,2-diphenylpropanoate

CAS Registry Number

Not Available

SMILES

CCN(CC)CCOC(=O)C(C)(C1=CC=CC=C1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C21H27NO2/c1-4-22(5-2)16-17-24-20(23)21(3,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15H,4-5,16-17H2,1-3H3

InChI Key

DIDYGLSKVUKRRP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylmethanes

Direct Parent

Diphenylmethanes

Alternative Parents

Substituents

Diphenylmethane
Amino acid or derivatives
Carboxylic acid ester
Tertiary aliphatic amine
Tertiary amine
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Amine
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (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	4.37	ALOGPS
logP	4.72	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Basic)	8.96	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	29.54 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	98.7 m³·mol⁻¹	ChemAxon
Polarizability	38 Å³	ChemAxon
Number of Rings	2	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
DeepCCS	[M+H]+	179.164	30932474
DeepCCS	[M-H]-	176.806	30932474
DeepCCS	[M-2H]-	210.108	30932474
DeepCCS	[M+Na]+	185.832	30932474
AllCCS	[M+H]+	177.8	32859911
AllCCS	[M+H-H2O]+	174.5	32859911
AllCCS	[M+NH4]+	180.8	32859911
AllCCS	[M+Na]+	181.7	32859911
AllCCS	[M-H]-	186.8	32859911
AllCCS	[M+Na-2H]-	186.8	32859911
AllCCS	[M+HCOO]-	186.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Aprofene	CCN(CC)CCOC(=O)C(C)(C1=CC=CC=C1)C1=CC=CC=C1	2935.1	Standard polar	33892256
Aprofene	CCN(CC)CCOC(=O)C(C)(C1=CC=CC=C1)C1=CC=CC=C1	2178.7	Standard non polar	33892256
Aprofene	CCN(CC)CCOC(=O)C(C)(C1=CC=CC=C1)C1=CC=CC=C1	2190.6	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 - Aprofene GC-MS (Non-derivatized) - 70eV, Positive	splash10-001r-8900000000-44d06875d9468ddb38d4	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aprofene 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 - Aprofene 10V, Positive-QTOF	splash10-0fb9-2719000000-13948012f4d8115b4bed	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aprofene 20V, Positive-QTOF	splash10-0udi-3902000000-b121322ce79d1947f4be	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aprofene 40V, Positive-QTOF	splash10-0ff0-6900000000-c5f39dab8f095e388516	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aprofene 10V, Negative-QTOF	splash10-00di-3139000000-27e848372ed9d5c972c3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aprofene 20V, Negative-QTOF	splash10-00di-6659000000-af752139cdf12329ca5f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aprofene 40V, Negative-QTOF	splash10-0059-9800000000-a51d32d3718d56702f67	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aprofene 10V, Positive-QTOF	splash10-004i-0009000000-b190f5d923c618abfb48	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aprofene 20V, Positive-QTOF	splash10-003r-0902000000-5fcec279f72e702bfab5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aprofene 40V, Positive-QTOF	splash10-003r-0900000000-0ee5b8162afbe943667e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aprofene 10V, Negative-QTOF	splash10-00fr-0249000000-a023f093e040f552ef00	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aprofene 20V, Negative-QTOF	splash10-0fai-1920000000-cb8a71c89aa51c5f5605	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aprofene 40V, Negative-QTOF	splash10-0udi-1900000000-2daa6c0ffed5be0e9a5f	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

64276

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71128

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 Aprofene (HMDB0248535)

MOL for HMDB0248535 (Aprofene)

3D MOL for HMDB0248535 (Aprofene)

3D SDF for HMDB0248535 (Aprofene)

3D-SDF for HMDB0248535 (Aprofene)

PDB for HMDB0248535 (Aprofene)

3D PDB for HMDB0248535 (Aprofene)

SMILES for HMDB0248535 (Aprofene)

INCHI for HMDB0248535 (Aprofene)

Structure for HMDB0248535 (Aprofene)

3D Structure for HMDB0248535 (Aprofene)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra