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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 01:34:30 UTC

Update Date

2021-09-26 22:58:31 UTC

HMDB ID

HMDB0248310

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Aminocarb

Description

Aminocarb, also known as matacil, belongs to the class of organic compounds known as phenoxy compounds. These are aromatic compounds contaning a phenoxy group. Based on a literature review a significant number of articles have been published on Aminocarb. This compound has been identified in human blood as reported by (PMID: 31557052 ). Aminocarb is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Aminocarb 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

HMDB0248310
     RDKit          3D
Aminocarb
 31 31  0  0  0  0  0  0  0  0999 V2000
    5.5993    0.0169    1.6703 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8010   -0.3008    0.5038 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3807   -0.2347    0.5716 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8216    0.1018    1.6520 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5690   -0.5228   -0.4959 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1740   -0.4604   -0.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4402   -1.5714   -0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9366   -1.4652   -0.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6136   -0.3021   -0.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0258   -0.2022   -0.2845 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8598    0.1363   -1.4141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6713   -0.4577    0.9847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8629    0.7938   -0.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5295    2.0576   -1.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5220    0.7214   -0.7484 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9701    0.1747    2.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3651   -0.7805    1.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1675    0.9463    1.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2717   -0.5777   -0.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9518   -2.5110    0.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5151   -2.3280    0.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6056   -0.6837   -1.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4981    1.0419   -1.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2791    0.2447   -2.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4516   -1.5033    1.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3852    0.2878    1.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7847   -0.4050    0.9042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8589    2.9474   -0.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4779    2.2039   -0.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7767    2.1044   -2.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0983    1.5915   -1.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
  9 13  1  0
 13 14  1  0
 13 15  2  0
 15  6  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  7 20  1  0
  8 21  1  0
 11 22  1  0
 11 23  1  0
 11 24  1  0
 12 25  1  0
 12 26  1  0
 12 27  1  0
 14 28  1  0
 14 29  1  0
 14 30  1  0
 15 31  1  0
M  END

  Mrv0541 02241205002D          

 15 15  0  0  0  0            999 V2000
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   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
    0.7145   -0.4125    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
    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 N   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
   -0.7145    2.0625    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 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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  6 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248310

> <DATABASE_NAME>
hmdb

> <SMILES>
CNC(=O)OC1=CC=C(N(C)C)C(C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H16N2O2/c1-8-7-9(15-11(14)12-2)5-6-10(8)13(3)4/h5-7H,1-4H3,(H,12,14)

> <INCHI_KEY>
IMIDOCRTMDIQIJ-UHFFFAOYSA-N

> <FORMULA>
C11H16N2O2

> <MOLECULAR_WEIGHT>
208.2569

> <EXACT_MASS>
208.121177766

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
23.163044525329404

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(dimethylamino)-3-methylphenyl N-methylcarbamate

> <ALOGPS_LOGP>
1.72

> <JCHEM_LOGP>
2.0921025703333327

> <ALOGPS_LOGS>
-1.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.772525106034504

> <JCHEM_PKA_STRONGEST_BASIC>
4.567856623378666

> <JCHEM_POLAR_SURFACE_AREA>
41.57

> <JCHEM_REFRACTIVITY>
60.233599999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.99e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aminocarb

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248310
     RDKit          3D
Aminocarb
 31 31  0  0  0  0  0  0  0  0999 V2000
    5.5993    0.0169    1.6703 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8010   -0.3008    0.5038 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3807   -0.2347    0.5716 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8216    0.1018    1.6520 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5690   -0.5228   -0.4959 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1740   -0.4604   -0.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4402   -1.5714   -0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9366   -1.4652   -0.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6136   -0.3021   -0.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0258   -0.2022   -0.2845 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8598    0.1363   -1.4141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6713   -0.4577    0.9847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8629    0.7938   -0.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5295    2.0576   -1.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5220    0.7214   -0.7484 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9701    0.1747    2.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3651   -0.7805    1.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1675    0.9463    1.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2717   -0.5777   -0.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9518   -2.5110    0.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5151   -2.3280    0.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6056   -0.6837   -1.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4981    1.0419   -1.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2791    0.2447   -2.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4516   -1.5033    1.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3852    0.2878    1.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7847   -0.4050    0.9042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8589    2.9474   -0.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4779    2.2039   -0.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7767    2.1044   -2.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0983    1.5915   -1.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
  9 13  1  0
 13 14  1  0
 13 15  2  0
 15  6  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  7 20  1  0
  8 21  1  0
 11 22  1  0
 11 23  1  0
 11 24  1  0
 12 25  1  0
 12 26  1  0
 12 27  1  0
 14 28  1  0
 14 29  1  0
 14 30  1  0
 15 31  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       6.668  -0.770   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   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  N   UNK     0      -1.334   2.310   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   15                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   13                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    9   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13    6                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

COMPND    HMDB0248310
HETATM    1  C1  UNL     1       5.599   0.017   1.670  1.00  0.00           C  
HETATM    2  N1  UNL     1       4.801  -0.301   0.504  1.00  0.00           N  
HETATM    3  C2  UNL     1       3.381  -0.235   0.572  1.00  0.00           C  
HETATM    4  O1  UNL     1       2.822   0.102   1.652  1.00  0.00           O  
HETATM    5  O2  UNL     1       2.569  -0.523  -0.496  1.00  0.00           O  
HETATM    6  C3  UNL     1       1.174  -0.460  -0.438  1.00  0.00           C  
HETATM    7  C4  UNL     1       0.440  -1.571  -0.073  1.00  0.00           C  
HETATM    8  C5  UNL     1      -0.937  -1.465  -0.029  1.00  0.00           C  
HETATM    9  C6  UNL     1      -1.614  -0.302  -0.332  1.00  0.00           C  
HETATM   10  N2  UNL     1      -3.026  -0.202  -0.284  1.00  0.00           N  
HETATM   11  C7  UNL     1      -3.860   0.136  -1.414  1.00  0.00           C  
HETATM   12  C8  UNL     1      -3.671  -0.458   0.985  1.00  0.00           C  
HETATM   13  C9  UNL     1      -0.863   0.794  -0.694  1.00  0.00           C  
HETATM   14  C10 UNL     1      -1.530   2.058  -1.027  1.00  0.00           C  
HETATM   15  C11 UNL     1       0.522   0.721  -0.748  1.00  0.00           C  
HETATM   16  H1  UNL     1       4.970   0.175   2.556  1.00  0.00           H  
HETATM   17  H2  UNL     1       6.365  -0.780   1.801  1.00  0.00           H  
HETATM   18  H3  UNL     1       6.167   0.946   1.422  1.00  0.00           H  
HETATM   19  H4  UNL     1       5.272  -0.578  -0.384  1.00  0.00           H  
HETATM   20  H5  UNL     1       0.952  -2.511   0.174  1.00  0.00           H  
HETATM   21  H6  UNL     1      -1.515  -2.328   0.255  1.00  0.00           H  
HETATM   22  H7  UNL     1      -4.606  -0.684  -1.627  1.00  0.00           H  
HETATM   23  H8  UNL     1      -4.498   1.042  -1.212  1.00  0.00           H  
HETATM   24  H9  UNL     1      -3.279   0.245  -2.351  1.00  0.00           H  
HETATM   25  H10 UNL     1      -3.452  -1.503   1.328  1.00  0.00           H  
HETATM   26  H11 UNL     1      -3.385   0.288   1.755  1.00  0.00           H  
HETATM   27  H12 UNL     1      -4.785  -0.405   0.904  1.00  0.00           H  
HETATM   28  H13 UNL     1      -0.859   2.947  -0.849  1.00  0.00           H  
HETATM   29  H14 UNL     1      -2.478   2.204  -0.475  1.00  0.00           H  
HETATM   30  H15 UNL     1      -1.777   2.104  -2.110  1.00  0.00           H  
HETATM   31  H16 UNL     1       1.098   1.592  -1.034  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3   19
CONECT    3    4    4    5
CONECT    5    6
CONECT    6    7    7   15
CONECT    7    8   20
CONECT    8    9    9   21
CONECT    9   10   13
CONECT   10   11   12
CONECT   11   22   23   24
CONECT   12   25   26   27
CONECT   13   14   15   15
CONECT   14   28   29   30
CONECT   15   31
END

HMDB0248310
     RDKit          3D
Aminocarb
 31 31  0  0  0  0  0  0  0  0999 V2000
    5.5993    0.0169    1.6703 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8010   -0.3008    0.5038 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3807   -0.2347    0.5716 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8216    0.1018    1.6520 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5690   -0.5228   -0.4959 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1740   -0.4604   -0.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4402   -1.5714   -0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9366   -1.4652   -0.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6136   -0.3021   -0.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0258   -0.2022   -0.2845 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8598    0.1363   -1.4141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6713   -0.4577    0.9847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8629    0.7938   -0.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5295    2.0576   -1.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5220    0.7214   -0.7484 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9701    0.1747    2.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3651   -0.7805    1.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1675    0.9463    1.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2717   -0.5777   -0.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9518   -2.5110    0.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5151   -2.3280    0.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6056   -0.6837   -1.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4981    1.0419   -1.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2791    0.2447   -2.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4516   -1.5033    1.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3852    0.2878    1.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7847   -0.4050    0.9042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8589    2.9474   -0.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4779    2.2039   -0.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7767    2.1044   -2.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0983    1.5915   -1.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
  9 13  1  0
 13 14  1  0
 13 15  2  0
 15  6  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  7 20  1  0
  8 21  1  0
 11 22  1  0
 11 23  1  0
 11 24  1  0
 12 25  1  0
 12 26  1  0
 12 27  1  0
 14 28  1  0
 14 29  1  0
 14 30  1  0
 15 31  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
4-(Dimethylamino)-3-cresyl methylcarbamate	ChEBI
4-(Dimethylamino)-3-methylphenol methyl carbamate	ChEBI
4-(Dimethylamino)-m-tolyl methylcarbamate	ChEBI
Matacil	ChEBI
4-(Dimethylamino)-3-cresyl methylcarbamic acid	Generator
4-(Dimethylamino)-3-methylphenol methyl carbamic acid	Generator
4-(Dimethylamino)-m-tolyl methylcarbamic acid	Generator
4-Dimethylamino-3-tolyl-N-methylcarbamate	HMDB

Chemical Formula

C₁₁H₁₆N₂O₂

Average Molecular Weight

208.2569

Monoisotopic Molecular Weight

208.121177766

IUPAC Name

4-(dimethylamino)-3-methylphenyl N-methylcarbamate

Traditional Name

aminocarb

CAS Registry Number

Not Available

SMILES

CNC(=O)OC1=CC=C(N(C)C)C(C)=C1

InChI Identifier

InChI=1S/C11H16N2O2/c1-8-7-9(15-11(14)12-2)5-6-10(8)13(3)4/h5-7H,1-4H3,(H,12,14)

InChI Key

IMIDOCRTMDIQIJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenoxy compounds. These are aromatic compounds contaning a phenoxy group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenoxy compounds

Direct Parent

Phenoxy compounds

Alternative Parents

Substituents

Tertiary aliphatic/aromatic amine
Phenoxy compound
Dialkylarylamine
Aminotoluene
Aniline or substituted anilines
Toluene
Tertiary amine
Carboximidic acid derivative
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Imine
Amine
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

carbamate ester (CHEBI:2653 )
toluenes (CHEBI:2653 )
Carbamate insecticide (C11071 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Cellular substructure

Membrane (HMDB: HMDB0248310)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Industrial application

Molluscicide (HMDB: HMDB0248310)
Agrochemical (HMDB: HMDB0248310)

Agriculture

Pesticide

Acaricide (HMDB: HMDB0248310)
Carbamate insecticide (HMDB: HMDB0248310)

Biological role

Modulator

Inhibitor

EC 3.1.1.7 (acetylcholinesterase) inhibitor (HMDB: HMDB0248310)

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	1.72	ALOGPS
logP	2.09	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	14.77	ChemAxon
pKa (Strongest Basic)	4.57	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	41.57 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	60.23 m³·mol⁻¹	ChemAxon
Polarizability	23.16 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
DeepCCS	[M+H]+	146.586	30932474
DeepCCS	[M-H]-	144.221	30932474
DeepCCS	[M-2H]-	178.386	30932474
DeepCCS	[M+Na]+	153.072	30932474
AllCCS	[M+H]+	146.9	32859911
AllCCS	[M+H-H2O]+	143.0	32859911
AllCCS	[M+NH4]+	150.6	32859911
AllCCS	[M+Na]+	151.7	32859911
AllCCS	[M-H]-	150.5	32859911
AllCCS	[M+Na-2H]-	151.2	32859911
AllCCS	[M+HCOO]-	152.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Aminocarb	CNC(=O)OC1=CC=C(N(C)C)C(C)=C1	2503.6	Standard polar	33892256
Aminocarb	CNC(=O)OC1=CC=C(N(C)C)C(C)=C1	1745.8	Standard non polar	33892256
Aminocarb	CNC(=O)OC1=CC=C(N(C)C)C(C)=C1	1794.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Aminocarb,1TMS,isomer #1	CC1=CC(OC(=O)N(C)[Si](C)(C)C)=CC=C1N(C)C	1850.1	Semi standard non polar	33892256
Aminocarb,1TMS,isomer #1	CC1=CC(OC(=O)N(C)[Si](C)(C)C)=CC=C1N(C)C	2039.0	Standard non polar	33892256
Aminocarb,1TMS,isomer #1	CC1=CC(OC(=O)N(C)[Si](C)(C)C)=CC=C1N(C)C	2235.3	Standard polar	33892256
Aminocarb,1TBDMS,isomer #1	CC1=CC(OC(=O)N(C)[Si](C)(C)C(C)(C)C)=CC=C1N(C)C	2105.5	Semi standard non polar	33892256
Aminocarb,1TBDMS,isomer #1	CC1=CC(OC(=O)N(C)[Si](C)(C)C(C)(C)C)=CC=C1N(C)C	2223.5	Standard non polar	33892256
Aminocarb,1TBDMS,isomer #1	CC1=CC(OC(=O)N(C)[Si](C)(C)C(C)(C)C)=CC=C1N(C)C	2367.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Aminocarb GC-MS (Non-derivatized) - 70eV, Positive	splash10-0zgi-5900000000-6216cc0bbd1264607c1b	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aminocarb GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0udi-4900000000-f35a76c92ef6fe3770db	2014-09-20	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Aminocarb 30V, Negative-QTOF	splash10-0a4i-0900000000-1831bb5bb47901b5ac31	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Aminocarb 15V, Negative-QTOF	splash10-0a4i-0900000000-2e8ccf1869d0363a511f	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Aminocarb 90V, Positive-QTOF	splash10-000i-0900000000-efa4f7dc8fcb9267c4de	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Aminocarb 75V, Positive-QTOF	splash10-000i-0900000000-41c21a91d16d29d8a933	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Aminocarb 90V, Negative-QTOF	splash10-066u-7900000000-7120296b20dc618fe684	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Aminocarb 75V, Negative-QTOF	splash10-0aor-4900000000-d8657009209768337461	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Aminocarb 60V, Positive-QTOF	splash10-000i-0900000000-4d77eef19131ee463893	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Aminocarb 45V, Positive-QTOF	splash10-0f79-0900000000-4dcc8bbd9715a5cd82af	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Aminocarb 15V, Positive-QTOF	splash10-0udi-0920000000-b0329ffba45f036f6cd6	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Aminocarb 30V, Positive-QTOF	splash10-0udi-0900000000-608d4c15ab8ef29888dc	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Aminocarb 45V, Negative-QTOF	splash10-0a4i-0900000000-c4bd8af4795394e55a9b	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Aminocarb 60V, Negative-QTOF	splash10-0a4i-1900000000-95e316c5dc923bf2d5dd	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aminocarb 10V, Positive-QTOF	splash10-0pb9-4950000000-be63aa2ca486864caba8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aminocarb 20V, Positive-QTOF	splash10-0zgi-3900000000-78a5f083ce4ea56f58b5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aminocarb 40V, Positive-QTOF	splash10-0a7r-9800000000-0f29bd385f0a0afa5063	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aminocarb 10V, Negative-QTOF	splash10-0a4i-9550000000-88ca97bdc164eae34d4a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aminocarb 20V, Negative-QTOF	splash10-0pb9-8910000000-4125c9bffc68f466660e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aminocarb 40V, Negative-QTOF	splash10-0a59-8900000000-86151b66a3e516f4402a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aminocarb 10V, Positive-QTOF	splash10-0udi-0920000000-3cecc71d2570cb1377d5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aminocarb 20V, Positive-QTOF	splash10-0udi-0900000000-b3f914b32fd9e2f28165	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aminocarb 40V, Positive-QTOF	splash10-00uf-9600000000-9fa8c8c6328934282adb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aminocarb 10V, Negative-QTOF	splash10-0udi-1910000000-6ade9f171eabb7123052	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aminocarb 20V, Negative-QTOF	splash10-0ul0-2900000000-ae3cf3ab0d1fe59cb07e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aminocarb 40V, Negative-QTOF	splash10-001i-0900000000-f592b63b2492a317f60f	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	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

C00015718

Chemspider ID

15416

KEGG Compound ID

C11071

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Aminocarb

METLIN ID

Not Available

PubChem Compound

16247

PDB ID

Not Available

ChEBI ID

2653

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 Aminocarb (HMDB0248310)

MOL for HMDB0248310 (Aminocarb)

3D MOL for HMDB0248310 (Aminocarb)

3D SDF for HMDB0248310 (Aminocarb)

3D-SDF for HMDB0248310 (Aminocarb)

PDB for HMDB0248310 (Aminocarb)

3D PDB for HMDB0248310 (Aminocarb)

SMILES for HMDB0248310 (Aminocarb)

INCHI for HMDB0248310 (Aminocarb)

Structure for HMDB0248310 (Aminocarb)

3D Structure for HMDB0248310 (Aminocarb)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra