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Showing metabocard for 2-(Diethylamino)ethyl methacrylate (HMDB0244939)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:03:35 UTC
Update Date2021-09-26 22:53:03 UTC
HMDB IDHMDB0244939
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-(Diethylamino)ethyl methacrylate
Description2-(Diethylamino)ethyl methacrylate, also known as et2nh-ethyl methacrylate or deaem CPD, belongs to the class of organic compounds known as enoate esters. These are an alpha,beta-unsaturated carboxylic ester of general formula R1C(R2)=C(R3)C(=O)OR4 (R4= organyl compound) in which the ester C=O function is conjugated to a C=C double bond at the alpha,beta position. Based on a literature review very few articles have been published on 2-(Diethylamino)ethyl methacrylate. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-(diethylamino)ethyl methacrylate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-(Diethylamino)ethyl methacrylate 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0244939 (2-(Diethylamino)ethyl methacrylate)


  Mrv1572004191602352D          

 13 12  0  0  0  0            999 V2000
   -2.3177    0.8961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6974    2.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0832    2.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8132    1.3639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5075    0.7402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1573    1.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3828    1.8316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5431    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7330    2.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9675    1.3639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4629    3.0789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1929    1.6757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  8  7  1  0  0  0  0
  9  3  2  0  0  0  0
  9  4  1  0  0  0  0
 10  9  1  0  0  0  0
 11  5  1  0  0  0  0
 11  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12 10  2  0  0  0  0
 13  8  1  0  0  0  0
 13 10  1  0  0  0  0
M  END
Download

3D MOL for HMDB0244939 (2-(Diethylamino)ethyl methacrylate)

HMDB0244939
     RDKit          3D
2-(Diethylamino)ethyl methacrylate
 32 31  0  0  0  0  0  0  0  0999 V2000
    3.8845    1.6284    0.6535 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4010    0.4626    0.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0474   -0.7889    0.7613 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1774    0.3627   -0.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6791    1.4902   -0.7829 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6130   -0.7746   -0.8474 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5082   -1.1113   -1.5405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8547   -1.0812   -1.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6217   -0.0723   -0.5539 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9567   -0.5152   -0.1631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8254   -1.3836    1.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2795    1.1618   -0.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4776    1.9567    0.4707 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4219    2.5784    0.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7877    1.7667    1.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4404   -0.7303    1.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8954   -0.9971    0.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3400   -1.6505    0.7119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7164   -2.1992   -1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5794   -0.5844   -2.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9057   -1.9565   -0.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5038   -1.6146   -1.8759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6755    0.2689   -0.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3419   -1.1391   -1.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5698   -1.0355    1.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8022   -1.2514    1.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9834   -2.4394    0.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9276    1.8579   -0.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5271    1.1867    0.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9588    1.4638    1.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0628    2.9644    0.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2176    2.1757   -0.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
  1 14  1  0
  1 15  1  0
  3 16  1  0
  3 17  1  0
  3 18  1  0
  7 19  1  0
  7 20  1  0
  8 21  1  0
  8 22  1  0
 10 23  1  0
 10 24  1  0
 11 25  1  0
 11 26  1  0
 11 27  1  0
 12 28  1  0
 12 29  1  0
 13 30  1  0
 13 31  1  0
 13 32  1  0
M  END
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3D SDF for HMDB0244939 (2-(Diethylamino)ethyl methacrylate)


  Mrv1572004191602352D          

 13 12  0  0  0  0            999 V2000
   -2.3177    0.8961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6974    2.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0832    2.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8132    1.3639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5075    0.7402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1573    1.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3828    1.8316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5431    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7330    2.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9675    1.3639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4629    3.0789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1929    1.6757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  8  7  1  0  0  0  0
  9  3  2  0  0  0  0
  9  4  1  0  0  0  0
 10  9  1  0  0  0  0
 11  5  1  0  0  0  0
 11  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12 10  2  0  0  0  0
 13  8  1  0  0  0  0
 13 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244939

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H19NO2/c1-5-11(6-2)7-8-13-10(12)9(3)4/h3,5-8H2,1-2,4H3

> <INCHI_KEY>
SJIXRGNQPBQWMK-UHFFFAOYSA-N

> <FORMULA>
C10H19NO2

> <MOLECULAR_WEIGHT>
185.267

> <EXACT_MASS>
185.141578856

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
21.939156447544264

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(diethylamino)ethyl 2-methylprop-2-enoate

> <ALOGPS_LOGP>
1.93

> <JCHEM_LOGP>
2.039985603

> <ALOGPS_LOGS>
-1.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.961559961375755

> <JCHEM_POLAR_SURFACE_AREA>
29.540000000000003

> <JCHEM_REFRACTIVITY>
53.933900000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.66e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(diethylamino)ethyl 2-methylprop-2-enoate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0244939 (2-(Diethylamino)ethyl methacrylate)

HMDB0244939
     RDKit          3D
2-(Diethylamino)ethyl methacrylate
 32 31  0  0  0  0  0  0  0  0999 V2000
    3.8845    1.6284    0.6535 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4010    0.4626    0.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0474   -0.7889    0.7613 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1774    0.3627   -0.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6791    1.4902   -0.7829 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6130   -0.7746   -0.8474 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5082   -1.1113   -1.5405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8547   -1.0812   -1.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6217   -0.0723   -0.5539 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9567   -0.5152   -0.1631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8254   -1.3836    1.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2795    1.1618   -0.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4776    1.9567    0.4707 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4219    2.5784    0.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7877    1.7667    1.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4404   -0.7303    1.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8954   -0.9971    0.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3400   -1.6505    0.7119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7164   -2.1992   -1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5794   -0.5844   -2.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9057   -1.9565   -0.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5038   -1.6146   -1.8759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6755    0.2689   -0.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3419   -1.1391   -1.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5698   -1.0355    1.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8022   -1.2514    1.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9834   -2.4394    0.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9276    1.8579   -0.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5271    1.1867    0.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9588    1.4638    1.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0628    2.9644    0.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2176    2.1757   -0.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
  1 14  1  0
  1 15  1  0
  3 16  1  0
  3 17  1  0
  3 18  1  0
  7 19  1  0
  7 20  1  0
  8 21  1  0
  8 22  1  0
 10 23  1  0
 10 24  1  0
 11 25  1  0
 11 26  1  0
 11 27  1  0
 12 28  1  0
 12 29  1  0
 13 30  1  0
 13 31  1  0
 13 32  1  0
M  END
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PDB for HMDB0244939 (2-(Diethylamino)ethyl methacrylate)

HEADER    PROTEIN                                 19-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-16         0                                  
HETATM    1  C   UNK     0      -4.326   1.673   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.302   5.165   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.755   5.165   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.251   2.546   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.814   1.382   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.310   4.001   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.294   2.255   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.714   3.419   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.747   4.001   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.235   4.292   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      -1.806   2.546   0.000  0.00  0.00           N+0
HETATM   12  O   UNK     0       2.731   5.747   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       2.227   3.128   0.000  0.00  0.00           O+0
CONECT    1    5                                                            
CONECT    2    6                                                            
CONECT    3    9                                                            
CONECT    4    9                                                            
CONECT    5    1   11                                                       
CONECT    6    2   11                                                       
CONECT    7    8   11                                                       
CONECT    8    7   13                                                       
CONECT    9    3    4   10                                                  
CONECT   10    9   12   13                                                  
CONECT   11    5    6    7                                                  
CONECT   12   10                                                            
CONECT   13    8   10                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END
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3D PDB for HMDB0244939 (2-(Diethylamino)ethyl methacrylate)

COMPND    HMDB0244939
HETATM    1  C1  UNL     1       3.884   1.628   0.653  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.401   0.463   0.334  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.047  -0.789   0.761  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.177   0.363  -0.468  1.00  0.00           C  
HETATM    5  O1  UNL     1       1.679   1.490  -0.783  1.00  0.00           O  
HETATM    6  O2  UNL     1       1.613  -0.775  -0.847  1.00  0.00           O  
HETATM    7  C5  UNL     1       0.508  -1.111  -1.540  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.855  -1.081  -1.036  1.00  0.00           C  
HETATM    9  N1  UNL     1      -1.622  -0.072  -0.554  1.00  0.00           N  
HETATM   10  C7  UNL     1      -2.957  -0.515  -0.163  1.00  0.00           C  
HETATM   11  C8  UNL     1      -2.825  -1.384   1.060  1.00  0.00           C  
HETATM   12  C9  UNL     1      -1.280   1.162  -0.074  1.00  0.00           C  
HETATM   13  C10 UNL     1      -2.478   1.957   0.471  1.00  0.00           C  
HETATM   14  H1  UNL     1       3.422   2.578   0.347  1.00  0.00           H  
HETATM   15  H2  UNL     1       4.788   1.767   1.250  1.00  0.00           H  
HETATM   16  H3  UNL     1       4.440  -0.730   1.804  1.00  0.00           H  
HETATM   17  H4  UNL     1       4.895  -0.997   0.080  1.00  0.00           H  
HETATM   18  H5  UNL     1       3.340  -1.651   0.712  1.00  0.00           H  
HETATM   19  H6  UNL     1       0.716  -2.199  -1.915  1.00  0.00           H  
HETATM   20  H7  UNL     1       0.579  -0.584  -2.571  1.00  0.00           H  
HETATM   21  H8  UNL     1      -0.906  -1.956  -0.242  1.00  0.00           H  
HETATM   22  H9  UNL     1      -1.504  -1.615  -1.876  1.00  0.00           H  
HETATM   23  H10 UNL     1      -3.676   0.269  -0.042  1.00  0.00           H  
HETATM   24  H11 UNL     1      -3.342  -1.139  -1.039  1.00  0.00           H  
HETATM   25  H12 UNL     1      -3.570  -1.035   1.821  1.00  0.00           H  
HETATM   26  H13 UNL     1      -1.802  -1.251   1.520  1.00  0.00           H  
HETATM   27  H14 UNL     1      -2.983  -2.439   0.760  1.00  0.00           H  
HETATM   28  H15 UNL     1      -0.928   1.858  -0.917  1.00  0.00           H  
HETATM   29  H16 UNL     1      -0.527   1.187   0.760  1.00  0.00           H  
HETATM   30  H17 UNL     1      -2.959   1.464   1.327  1.00  0.00           H  
HETATM   31  H18 UNL     1      -2.063   2.964   0.809  1.00  0.00           H  
HETATM   32  H19 UNL     1      -3.218   2.176  -0.293  1.00  0.00           H  
CONECT    1    2    2   14   15
CONECT    2    3    4
CONECT    3   16   17   18
CONECT    4    5    5    6
CONECT    6    7
CONECT    7    8   19   20
CONECT    8    9   21   22
CONECT    9   10   12
CONECT   10   11   23   24
CONECT   11   25   26   27
CONECT   12   13   28   29
CONECT   13   30   31   32
END
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SMILES for HMDB0244939 (2-(Diethylamino)ethyl methacrylate)

CCN(CC)CCOC(=O)C(C)=C
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INCHI for HMDB0244939 (2-(Diethylamino)ethyl methacrylate)

InChI=1S/C10H19NO2/c1-5-11(6-2)7-8-13-10(12)9(3)4/h3,5-8H2,1-2,4H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-(Diethylamino)ethyl methacrylic acidGenerator
Diethylaminoethyl methacrylateHMDB
N,N-Diethylaminoethyl methacrylate hydrochlorideHMDB
Et2nh-ethyl methacrylateHMDB
N,N-Diethylaminoethyl methacrylateHMDB
DEAEM CPDHMDB
N,N-Diethylaminoethyl methacrylate acetateHMDB
2-(Diethylamino)ethyl 2-methylprop-2-enoic acidHMDB
Chemical FormulaC10H19NO2
Average Molecular Weight185.267
Monoisotopic Molecular Weight185.141578856
IUPAC Name2-(diethylamino)ethyl 2-methylprop-2-enoate
Traditional Name2-(diethylamino)ethyl 2-methylprop-2-enoate
CAS Registry NumberNot Available
SMILES
CCN(CC)CCOC(=O)C(C)=C
InChI Identifier
InChI=1S/C10H19NO2/c1-5-11(6-2)7-8-13-10(12)9(3)4/h3,5-8H2,1-2,4H3
InChI KeySJIXRGNQPBQWMK-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as enoate esters. These are an alpha,beta-unsaturated carboxylic ester of general formula R1C(R2)=C(R3)C(=O)OR4 (R4= organyl compound) in which the ester C=O function is conjugated to a C=C double bond at the alpha,beta position.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acid derivatives
Direct ParentEnoate esters
Alternative Parents
Substituents
  • Enoate ester
  • Tertiary aliphatic amine
  • Tertiary amine
  • Amino acid or derivatives
  • Monocarboxylic acid or derivatives
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Amine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP1.93ALOGPS
logP2.04ChemAxon
logS-1ALOGPS
pKa (Strongest Basic)8.96ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area29.54 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity53.93 m³·mol⁻¹ChemAxon
Polarizability21.94 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+146.24730932474
DeepCCS[M-H]-142.41930932474
DeepCCS[M-2H]-180.02130932474
DeepCCS[M+Na]+155.65930932474
AllCCS[M+H]+144.332859911
AllCCS[M+H-H2O]+140.732859911
AllCCS[M+NH4]+147.832859911
AllCCS[M+Na]+148.732859911
AllCCS[M-H]-144.632859911
AllCCS[M+Na-2H]-146.332859911
AllCCS[M+HCOO]-148.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-(Diethylamino)ethyl methacrylateCCN(CC)CCOC(=O)C(C)=C1564.4Standard polar33892256
2-(Diethylamino)ethyl methacrylateCCN(CC)CCOC(=O)C(C)=C1287.9Standard non polar33892256
2-(Diethylamino)ethyl methacrylateCCN(CC)CCOC(=O)C(C)=C1284.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-(Diethylamino)ethyl methacrylate GC-MS (Non-derivatized) - 70eV, Positivesplash10-000i-9000000000-e87a847120341a33d0192021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-(Diethylamino)ethyl methacrylate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(Diethylamino)ethyl methacrylate 10V, Positive-QTOFsplash10-000i-1900000000-8f9e77a4faa8868b11d92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(Diethylamino)ethyl methacrylate 20V, Positive-QTOFsplash10-0udi-6900000000-9673ff62d5c094a062012016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(Diethylamino)ethyl methacrylate 40V, Positive-QTOFsplash10-006x-9000000000-3805fa98af4f24ad55452016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(Diethylamino)ethyl methacrylate 10V, Negative-QTOFsplash10-001i-5900000000-537e7728ee6bbefb17f42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(Diethylamino)ethyl methacrylate 20V, Negative-QTOFsplash10-001r-8900000000-d68a9da60af4eaa662b62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(Diethylamino)ethyl methacrylate 40V, Negative-QTOFsplash10-0079-9000000000-c6676fc2424546bc202a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(Diethylamino)ethyl methacrylate 10V, Positive-QTOFsplash10-0udi-0900000000-e05b22856d91f393d22f2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(Diethylamino)ethyl methacrylate 20V, Positive-QTOFsplash10-014i-9300000000-5ec5e9c45cfe38a9187d2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(Diethylamino)ethyl methacrylate 40V, Positive-QTOFsplash10-0006-9000000000-d35badea8d463c5c4f112021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(Diethylamino)ethyl methacrylate 10V, Negative-QTOFsplash10-001i-5900000000-b9c91802b5a8934612de2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(Diethylamino)ethyl methacrylate 20V, Negative-QTOFsplash10-000i-9100000000-bede7ab3b360df911e992021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(Diethylamino)ethyl methacrylate 40V, Negative-QTOFsplash10-000l-9000000000-31870abc3c7b9f0844ed2021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID54973
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61012
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]