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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:48:32 UTC

Update Date

2022-03-07 02:53:16 UTC

HMDB ID

HMDB0032216

Secondary Accession Numbers

HMDB32216

Metabolite Identification

Common Name

Diethylenetriamine crosslinked with epichlorohydrin

Description

Diethylenetriamine crosslinked with epichlorohydrin, also known as iversal or 1-(4-chlorophenyl)-2,3-dimethyl-4-dimethylamino-2-butanol, belongs to the class of organic compounds known as phenylbutylamines. Phenylbutylamines are compounds containing a phenylbutylamine moiety, which consists of a phenyl group substituted at the fourth carbon by an butan-1-amine. Based on a literature review very few articles have been published on Diethylenetriamine crosslinked with epichlorohydrin.

Structure

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

HMDB0032216
     RDKit          3D
Diethylenetriamine crosslinked with epichlorohydrin
 39 39  0  0  0  0  0  0  0  0999 V2000
   -1.7434    0.3650   -1.9868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1808   -0.3874   -0.8148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9560   -0.2833    0.4307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2970   -0.7430    0.4511 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7663   -0.5583    1.8420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2388   -0.0751   -0.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2808    0.0304   -0.6655 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4296    1.4909   -0.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8263   -0.1898   -1.9666 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0604   -0.8681    0.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4826   -0.4632    0.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4601   -0.9023   -0.4923 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7776   -0.5066   -0.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1386    0.3313    0.7220 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7935    0.8557    0.9779 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1663    0.7777    1.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8508    0.3703    1.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8432    1.4324   -1.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6477   -0.0375   -2.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9797    0.3059   -2.8277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1223   -1.4851   -1.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4298   -0.8170    1.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9758    0.7953    0.7606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5023   -1.3174    2.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9007   -0.5316    2.5434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2745    0.4274    1.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5791   -0.6831   -1.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9088    0.9429   -0.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1772    0.1073    0.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3509    1.7921    0.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4700    2.0778   -1.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    1.9572    0.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9156   -1.1736   -2.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0442   -1.9326   -0.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5548   -0.8865    1.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2008   -1.5695   -1.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5682   -0.8360   -0.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4481    1.4352    2.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1373    0.7523    2.1252 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
  4  6  1  0
  2  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 11  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  5 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  6 29  1  0
  8 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 12 36  1  0
 13 37  1  0
 16 38  1  0
 17 39  1  0
M  END

  Mrv0541 05061306242D          

 17 17  0  0  0  0            999 V2000
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    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   -0.4125    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
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 11  1  1  0  0  0  0
 11 10  1  0  0  0  0
 12  5  2  0  0  0  0
 12  6  1  0  0  0  0
 12  9  1  0  0  0  0
 13  7  2  0  0  0  0
 13  8  1  0  0  0  0
 14  2  1  0  0  0  0
 14  9  1  0  0  0  0
 14 11  1  0  0  0  0
 15 13  1  0  0  0  0
 16  3  1  0  0  0  0
 16  4  1  0  0  0  0
 16 10  1  0  0  0  0
 17 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032216

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CN(C)C)C(C)(O)CC1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H22ClNO/c1-11(10-16(3)4)14(2,17)9-12-5-7-13(15)8-6-12/h5-8,11,17H,9-10H2,1-4H3

> <INCHI_KEY>
KVHHQGIIZCJATJ-UHFFFAOYSA-N

> <FORMULA>
C14H22ClNO

> <MOLECULAR_WEIGHT>
255.784

> <EXACT_MASS>
255.138992038

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
28.85317005998315

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(4-chlorophenyl)-4-(dimethylamino)-2,3-dimethylbutan-2-ol

> <ALOGPS_LOGP>
3.15

> <JCHEM_LOGP>
2.9968734889999995

> <ALOGPS_LOGS>
-2.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.636906330307433

> <JCHEM_PKA_STRONGEST_BASIC>
9.412844860988665

> <JCHEM_POLAR_SURFACE_AREA>
23.47

> <JCHEM_REFRACTIVITY>
74.043

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.35e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
iversal

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0032216
     RDKit          3D
Diethylenetriamine crosslinked with epichlorohydrin
 39 39  0  0  0  0  0  0  0  0999 V2000
   -1.7434    0.3650   -1.9868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1808   -0.3874   -0.8148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9560   -0.2833    0.4307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2970   -0.7430    0.4511 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7663   -0.5583    1.8420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2388   -0.0751   -0.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2808    0.0304   -0.6655 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4296    1.4909   -0.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8263   -0.1898   -1.9666 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0604   -0.8681    0.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4826   -0.4632    0.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4601   -0.9023   -0.4923 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7776   -0.5066   -0.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1386    0.3313    0.7220 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7935    0.8557    0.9779 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1663    0.7777    1.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8508    0.3703    1.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8432    1.4324   -1.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6477   -0.0375   -2.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9797    0.3059   -2.8277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1223   -1.4851   -1.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4298   -0.8170    1.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9758    0.7953    0.7606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5023   -1.3174    2.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9007   -0.5316    2.5434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2745    0.4274    1.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5791   -0.6831   -1.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9088    0.9429   -0.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1772    0.1073    0.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3509    1.7921    0.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4700    2.0778   -1.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    1.9572    0.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9156   -1.1736   -2.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0442   -1.9326   -0.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5548   -0.8865    1.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2008   -1.5695   -1.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5682   -0.8360   -0.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4481    1.4352    2.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1373    0.7523    2.1252 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
  4  6  1  0
  2  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 11  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  5 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  6 29  1  0
  8 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 12 36  1  0
 13 37  1  0
 16 38  1  0
 17 39  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.770  -1.746   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334  -3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -0.770   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       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   15 Cl   UNK     0       1.334   3.850   0.000  0.00  0.00          Cl+0
HETATM   16  N   UNK     0      -2.667  -6.160   0.000  0.00  0.00           N+0
HETATM   17  O   UNK     0       0.770  -4.414   0.000  0.00  0.00           O+0
CONECT    1   11                                                            
CONECT    2   14                                                            
CONECT    3   16                                                            
CONECT    4   16                                                            
CONECT    5    7   12                                                       
CONECT    6    8   12                                                       
CONECT    7    5   13                                                       
CONECT    8    6   13                                                       
CONECT    9   12   14                                                       
CONECT   10   11   16                                                       
CONECT   11    1   10   14                                                  
CONECT   12    5    6    9                                                  
CONECT   13    7    8   15                                                  
CONECT   14    2    9   11   17                                             
CONECT   15   13                                                            
CONECT   16    3    4   10                                                  
CONECT   17   14                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   34    0
END

COMPND    HMDB0032216
HETATM    1  C1  UNL     1      -1.743   0.365  -1.987  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.181  -0.387  -0.815  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.956  -0.283   0.431  1.00  0.00           C  
HETATM    4  N1  UNL     1      -3.297  -0.743   0.451  1.00  0.00           N  
HETATM    5  C4  UNL     1      -3.766  -0.558   1.842  1.00  0.00           C  
HETATM    6  C5  UNL     1      -4.239  -0.075  -0.383  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.281   0.030  -0.666  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.430   1.491  -0.417  1.00  0.00           C  
HETATM    9  O1  UNL     1       0.826  -0.190  -1.967  1.00  0.00           O  
HETATM   10  C8  UNL     1       1.060  -0.868   0.234  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.483  -0.463   0.375  1.00  0.00           C  
HETATM   12  C10 UNL     1       3.460  -0.902  -0.492  1.00  0.00           C  
HETATM   13  C11 UNL     1       4.778  -0.507  -0.318  1.00  0.00           C  
HETATM   14  C12 UNL     1       5.139   0.331   0.722  1.00  0.00           C  
HETATM   15 CL1  UNL     1       6.793   0.856   0.978  1.00  0.00          CL  
HETATM   16  C13 UNL     1       4.166   0.778   1.598  1.00  0.00           C  
HETATM   17  C14 UNL     1       2.851   0.370   1.407  1.00  0.00           C  
HETATM   18  H1  UNL     1      -1.843   1.432  -1.697  1.00  0.00           H  
HETATM   19  H2  UNL     1      -2.648  -0.037  -2.430  1.00  0.00           H  
HETATM   20  H3  UNL     1      -0.980   0.306  -2.828  1.00  0.00           H  
HETATM   21  H4  UNL     1      -1.122  -1.485  -1.088  1.00  0.00           H  
HETATM   22  H5  UNL     1      -1.430  -0.817   1.271  1.00  0.00           H  
HETATM   23  H6  UNL     1      -1.976   0.795   0.761  1.00  0.00           H  
HETATM   24  H7  UNL     1      -4.502  -1.317   2.131  1.00  0.00           H  
HETATM   25  H8  UNL     1      -2.901  -0.532   2.543  1.00  0.00           H  
HETATM   26  H9  UNL     1      -4.275   0.427   1.900  1.00  0.00           H  
HETATM   27  H10 UNL     1      -4.579  -0.683  -1.251  1.00  0.00           H  
HETATM   28  H11 UNL     1      -3.909   0.943  -0.652  1.00  0.00           H  
HETATM   29  H12 UNL     1      -5.177   0.107   0.228  1.00  0.00           H  
HETATM   30  H13 UNL     1       1.351   1.792   0.116  1.00  0.00           H  
HETATM   31  H14 UNL     1       0.470   2.078  -1.387  1.00  0.00           H  
HETATM   32  H15 UNL     1      -0.433   1.957   0.125  1.00  0.00           H  
HETATM   33  H16 UNL     1       0.916  -1.174  -2.100  1.00  0.00           H  
HETATM   34  H17 UNL     1       1.044  -1.933  -0.097  1.00  0.00           H  
HETATM   35  H18 UNL     1       0.555  -0.886   1.237  1.00  0.00           H  
HETATM   36  H19 UNL     1       3.201  -1.570  -1.328  1.00  0.00           H  
HETATM   37  H20 UNL     1       5.568  -0.836  -0.985  1.00  0.00           H  
HETATM   38  H21 UNL     1       4.448   1.435   2.414  1.00  0.00           H  
HETATM   39  H22 UNL     1       2.137   0.752   2.125  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3    7   21
CONECT    3    4   22   23
CONECT    4    5    6
CONECT    5   24   25   26
CONECT    6   27   28   29
CONECT    7    8    9   10
CONECT    8   30   31   32
CONECT    9   33
CONECT   10   11   34   35
CONECT   11   12   12   17
CONECT   12   13   36
CONECT   13   14   14   37
CONECT   14   15   16
CONECT   16   17   17   38
CONECT   17   39
END

HMDB0032216
     RDKit          3D
Diethylenetriamine crosslinked with epichlorohydrin
 39 39  0  0  0  0  0  0  0  0999 V2000
   -1.7434    0.3650   -1.9868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1808   -0.3874   -0.8148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9560   -0.2833    0.4307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2970   -0.7430    0.4511 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7663   -0.5583    1.8420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2388   -0.0751   -0.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2808    0.0304   -0.6655 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4296    1.4909   -0.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8263   -0.1898   -1.9666 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0604   -0.8681    0.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4826   -0.4632    0.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4601   -0.9023   -0.4923 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7776   -0.5066   -0.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1386    0.3313    0.7220 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7935    0.8557    0.9779 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1663    0.7777    1.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8508    0.3703    1.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8432    1.4324   -1.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6477   -0.0375   -2.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9797    0.3059   -2.8277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1223   -1.4851   -1.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4298   -0.8170    1.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9758    0.7953    0.7606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5023   -1.3174    2.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9007   -0.5316    2.5434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2745    0.4274    1.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5791   -0.6831   -1.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9088    0.9429   -0.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1772    0.1073    0.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3509    1.7921    0.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4700    2.0778   -1.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    1.9572    0.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9156   -1.1736   -2.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0442   -1.9326   -0.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5548   -0.8865    1.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2008   -1.5695   -1.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5682   -0.8360   -0.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4481    1.4352    2.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1373    0.7523    2.1252 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
  4  6  1  0
  2  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 11  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  5 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  6 29  1  0
  8 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 12 36  1  0
 13 37  1  0
 16 38  1  0
 17 39  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Iversal	Kegg
1-(4-Chlorophenyl)-2,3-dimethyl-4-dimethylamino-2-butanol	HMDB
1-(4-Chlorophenyl)-4-(dimethylamino)-2,3-dimethylbutan-2-ol	HMDB
C14H22ClNO	HMDB
Clobutinolum	HMDB
Biotetrussin	HMDB
Petoxil	HMDB
Chlorodimenol	HMDB
Clobutinol hydrochloride	HMDB
Silomat	HMDB
KAT 250	HMDB

Chemical Formula

C₁₄H₂₂ClNO

Average Molecular Weight

255.784

Monoisotopic Molecular Weight

255.138992038

IUPAC Name

1-(4-chlorophenyl)-4-(dimethylamino)-2,3-dimethylbutan-2-ol

Traditional Name

iversal

CAS Registry Number

25085-17-0

SMILES

CC(CN(C)C)C(C)(O)CC1=CC=C(Cl)C=C1

InChI Identifier

InChI=1S/C14H22ClNO/c1-11(10-16(3)4)14(2,17)9-12-5-7-13(15)8-6-12/h5-8,11,17H,9-10H2,1-4H3

InChI Key

KVHHQGIIZCJATJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylbutylamines. Phenylbutylamines are compounds containing a phenylbutylamine moiety, which consists of a phenyl group substituted at the fourth carbon by an butan-1-amine.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylbutylamines

Direct Parent

Phenylbutylamines

Alternative Parents

Substituents

Phenylbutylamine
Phenylpropane
Chlorobenzene
Aralkylamine
Halobenzene
Aryl chloride
Aryl halide
1,3-aminoalcohol
Tertiary alcohol
Tertiary aliphatic amine
Tertiary amine
Organonitrogen compound
Organochloride
Organohalogen compound
Organic nitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
Amine
Organooxygen compound
Alcohol
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Organoleptic effect

Taste

Bitter

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0032216)
Cell membrane (HMDB: HMDB0032216)

Source

Exogenous

Exogenous (HMDB: HMDB0032216)

Food

Food (HMDB: HMDB0032216)

Endogenous

Endogenous (HMDB: HMDB0032216)

Process

Not Available

Role

Industrial application

Pharmaceutical industry

Pharmaceutical (HMDB: HMDB0032216)

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	0.54 g/L	ALOGPS
logP	3.15	ALOGPS
logP	3	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	14.64	ChemAxon
pKa (Strongest Basic)	9.41	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	23.47 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	74.04 m³·mol⁻¹	ChemAxon
Polarizability	28.85 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	161.258	30932474
DeepCCS	[M-H]-	158.9	30932474
DeepCCS	[M-2H]-	191.786	30932474
DeepCCS	[M+Na]+	167.351	30932474
AllCCS	[M+H]+	158.1	32859911
AllCCS	[M+H-H2O]+	154.6	32859911
AllCCS	[M+NH4]+	161.4	32859911
AllCCS	[M+Na]+	162.4	32859911
AllCCS	[M-H]-	163.9	32859911
AllCCS	[M+Na-2H]-	164.7	32859911
AllCCS	[M+HCOO]-	165.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Diethylenetriamine crosslinked with epichlorohydrin	CC(CN(C)C)C(C)(O)CC1=CC=C(Cl)C=C1	2378.3	Standard polar	33892256
Diethylenetriamine crosslinked with epichlorohydrin	CC(CN(C)C)C(C)(O)CC1=CC=C(Cl)C=C1	1746.2	Standard non polar	33892256
Diethylenetriamine crosslinked with epichlorohydrin	CC(CN(C)C)C(C)(O)CC1=CC=C(Cl)C=C1	1772.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Diethylenetriamine crosslinked with epichlorohydrin,1TMS,isomer #1	CC(CN(C)C)C(C)(CC1=CC=C(Cl)C=C1)O[Si](C)(C)C	1841.5	Semi standard non polar	33892256
Diethylenetriamine crosslinked with epichlorohydrin,1TBDMS,isomer #1	CC(CN(C)C)C(C)(CC1=CC=C(Cl)C=C1)O[Si](C)(C)C(C)(C)C	2074.7	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 - Diethylenetriamine crosslinked with epichlorohydrin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-9610000000-76364583f1c822c0b901	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diethylenetriamine crosslinked with epichlorohydrin GC-MS (1 TMS) - 70eV, Positive	splash10-0a6u-9322000000-4dab2a3dd76aab566d89	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diethylenetriamine crosslinked with epichlorohydrin 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 - Diethylenetriamine crosslinked with epichlorohydrin 10V, Positive-QTOF	splash10-052r-0290000000-257fa6bdd3b296a40ead	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diethylenetriamine crosslinked with epichlorohydrin 20V, Positive-QTOF	splash10-01p9-7980000000-63717e2c2d333c45e44d	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diethylenetriamine crosslinked with epichlorohydrin 40V, Positive-QTOF	splash10-03fu-4920000000-80d86f40a3d13adae82a	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diethylenetriamine crosslinked with epichlorohydrin 10V, Negative-QTOF	splash10-0udi-0190000000-23c5655259d0e0c87bf3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diethylenetriamine crosslinked with epichlorohydrin 20V, Negative-QTOF	splash10-0udi-1390000000-07f91b04c2418e5fc34d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diethylenetriamine crosslinked with epichlorohydrin 40V, Negative-QTOF	splash10-004l-7910000000-2b4690098c50a89ba225	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diethylenetriamine crosslinked with epichlorohydrin 10V, Positive-QTOF	splash10-08gi-0930000000-7579547dfc3ded5b65ca	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diethylenetriamine crosslinked with epichlorohydrin 20V, Positive-QTOF	splash10-0pbi-2930000000-40b62f057c718b3c1464	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diethylenetriamine crosslinked with epichlorohydrin 40V, Positive-QTOF	splash10-004i-2900000000-386206498a5f2574d0a9	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diethylenetriamine crosslinked with epichlorohydrin 10V, Negative-QTOF	splash10-0udi-0090000000-a466ad38d175353400e7	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diethylenetriamine crosslinked with epichlorohydrin 20V, Negative-QTOF	splash10-0ugi-9760000000-df2e354f647899976df6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diethylenetriamine crosslinked with epichlorohydrin 40V, Negative-QTOF	splash10-001i-9100000000-8665e89700a2e88a5839	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB09004

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB009281

KNApSAcK ID

Not Available

Chemspider ID

25085

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Clobutinol

METLIN ID

Not Available

PubChem Compound

26937

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

(). EAFUS: Everything Added to Food in the United States.. .

Showing metabocard for Diethylenetriamine crosslinked with epichlorohydrin (HMDB0032216)

MOL for HMDB0032216 (Diethylenetriamine crosslinked with epichlorohydrin)

3D MOL for HMDB0032216 (Diethylenetriamine crosslinked with epichlorohydrin)

3D SDF for HMDB0032216 (Diethylenetriamine crosslinked with epichlorohydrin)

3D-SDF for HMDB0032216 (Diethylenetriamine crosslinked with epichlorohydrin)

PDB for HMDB0032216 (Diethylenetriamine crosslinked with epichlorohydrin)

3D PDB for HMDB0032216 (Diethylenetriamine crosslinked with epichlorohydrin)

SMILES for HMDB0032216 (Diethylenetriamine crosslinked with epichlorohydrin)

INCHI for HMDB0032216 (Diethylenetriamine crosslinked with epichlorohydrin)

Structure for HMDB0032216 (Diethylenetriamine crosslinked with epichlorohydrin)

3D Structure for HMDB0032216 (Diethylenetriamine crosslinked with epichlorohydrin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra