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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 14:53:07 UTC

Update Date

2021-09-26 23:09:56 UTC

HMDB ID

HMDB0255281

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N(1)-Ethylchlorpropamide

Description

N(1)-Ethylchlorpropamide, also known as N(1)-etcp, belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring. Based on a literature review a small amount of articles have been published on N(1)-Ethylchlorpropamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). N(1)-ethylchlorpropamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N(1)-Ethylchlorpropamide 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

HMDB0255281
     RDKit          3D
N(1)-Ethylchlorpropamide
 36 36  0  0  0  0  0  0  0  0999 V2000
    4.2008    2.7954   -0.3800 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7783    1.3464   -0.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2804    1.2964   -0.3122 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7628   -0.0539   -0.3678 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3796   -0.2802   -0.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4152    0.6942   -0.0778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1967   -1.5753   -0.2835 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6768   -2.7142   -0.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448   -3.1932    0.8392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8580   -1.8641   -0.0943 S   0  0  0  0  0  6  0  0  0  0  0  0
   -2.3727   -2.6149   -1.2849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1665   -2.7019    1.1204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7993   -0.4023    0.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2719    0.1492   -1.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0223    1.2928   -1.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2947    1.8924    0.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2510    3.3632    0.1169 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.8276    1.3504    1.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0794    0.2019    1.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9815    2.9361    0.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5875    3.1404   -1.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3269    3.4660   -0.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1352    0.9278   -1.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2615    0.8249    0.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8470    1.9474   -1.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0500    1.7014    0.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4109   -0.8495   -0.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0784   -3.5715   -0.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4845   -2.5365   -1.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4971   -2.3025    1.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1702   -3.7436    0.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5872   -3.8894    1.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0530   -0.3282   -2.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3853    1.7140   -2.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0527    1.8359    2.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6954   -0.2552    2.1422 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
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  2  0
 10 12  2  0
 10 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 13  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  8 28  1  0
  8 29  1  0
  9 30  1  0
  9 31  1  0
  9 32  1  0
 14 33  1  0
 15 34  1  0
 18 35  1  0
 19 36  1  0
M  END

  Mrv1652309112116532D          

 19 19  0  0  0  0            999 V2000
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888   -4.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138   -2.9980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 Cl  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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0255281

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCNC(=O)N(CC)S(=O)(=O)C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H17ClN2O3S/c1-3-9-14-12(16)15(4-2)19(17,18)11-7-5-10(13)6-8-11/h5-8H,3-4,9H2,1-2H3,(H,14,16)

> <INCHI_KEY>
IDWPUWOESPFVNC-UHFFFAOYSA-N

> <FORMULA>
C12H17ClN2O3S

> <MOLECULAR_WEIGHT>
304.79

> <EXACT_MASS>
304.0648413

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
30.105760816727496

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(4-chlorobenzenesulfonyl)-1-ethyl-3-propylurea

> <ALOGPS_LOGP>
2.16

> <JCHEM_LOGP>
2.5218744696666664

> <ALOGPS_LOGS>
-3.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.652115868247506

> <JCHEM_POLAR_SURFACE_AREA>
66.48

> <JCHEM_REFRACTIVITY>
75.07790000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.36e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(4-chlorobenzenesulfonyl)-1-ethyl-3-propylurea

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0255281
     RDKit          3D
N(1)-Ethylchlorpropamide
 36 36  0  0  0  0  0  0  0  0999 V2000
    4.2008    2.7954   -0.3800 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7783    1.3464   -0.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2804    1.2964   -0.3122 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7628   -0.0539   -0.3678 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3796   -0.2802   -0.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4152    0.6942   -0.0778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1967   -1.5753   -0.2835 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6768   -2.7142   -0.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448   -3.1932    0.8392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8580   -1.8641   -0.0943 S   0  0  0  0  0  6  0  0  0  0  0  0
   -2.3727   -2.6149   -1.2849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1665   -2.7019    1.1204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7993   -0.4023    0.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2719    0.1492   -1.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0223    1.2928   -1.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2947    1.8924    0.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2510    3.3632    0.1169 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.8276    1.3504    1.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0794    0.2019    1.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9815    2.9361    0.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5875    3.1404   -1.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3269    3.4660   -0.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1352    0.9278   -1.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2615    0.8249    0.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8470    1.9474   -1.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0500    1.7014    0.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4109   -0.8495   -0.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0784   -3.5715   -0.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4845   -2.5365   -1.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4971   -2.3025    1.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1702   -3.7436    0.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5872   -3.8894    1.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0530   -0.3282   -2.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3853    1.7140   -2.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0527    1.8359    2.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6954   -0.2552    2.1422 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
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  2  0
 10 12  2  0
 10 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 13  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  8 28  1  0
  8 29  1  0
  9 30  1  0
  9 31  1  0
  9 32  1  0
 14 33  1  0
 15 34  1  0
 18 35  1  0
 19 36  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       5.335  -6.160   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       6.668  -8.470   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0       8.002  -6.160   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.336  -3.850   0.000  0.00  0.00           C+0
HETATM   10  S   UNK     0       9.336  -6.930   0.000  0.00  0.00           S+0
HETATM   11  O   UNK     0       8.566  -8.264   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      10.106  -5.596   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   19 Cl   UNK     0      14.670 -10.010   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    7   11   12   13                                             
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13   10   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17   13                                                       
CONECT   19   16                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   38    0
END

COMPND    HMDB0255281
HETATM    1  C1  UNL     1       4.201   2.795  -0.380  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.778   1.346  -0.454  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.280   1.296  -0.312  1.00  0.00           C  
HETATM    4  N1  UNL     1       1.763  -0.054  -0.368  1.00  0.00           N  
HETATM    5  C4  UNL     1       0.380  -0.280  -0.240  1.00  0.00           C  
HETATM    6  O1  UNL     1      -0.415   0.694  -0.078  1.00  0.00           O  
HETATM    7  N2  UNL     1      -0.197  -1.575  -0.283  1.00  0.00           N  
HETATM    8  C5  UNL     1       0.677  -2.714  -0.486  1.00  0.00           C  
HETATM    9  C6  UNL     1       1.245  -3.193   0.839  1.00  0.00           C  
HETATM   10  S1  UNL     1      -1.858  -1.864  -0.094  1.00  0.00           S  
HETATM   11  O2  UNL     1      -2.373  -2.615  -1.285  1.00  0.00           O  
HETATM   12  O3  UNL     1      -2.166  -2.702   1.120  1.00  0.00           O  
HETATM   13  C7  UNL     1      -2.799  -0.402   0.052  1.00  0.00           C  
HETATM   14  C8  UNL     1      -3.272   0.149  -1.120  1.00  0.00           C  
HETATM   15  C9  UNL     1      -4.022   1.293  -1.170  1.00  0.00           C  
HETATM   16  C10 UNL     1      -4.295   1.892   0.064  1.00  0.00           C  
HETATM   17 CL1  UNL     1      -5.251   3.363   0.117  1.00  0.00          CL  
HETATM   18  C11 UNL     1      -3.828   1.350   1.245  1.00  0.00           C  
HETATM   19  C12 UNL     1      -3.079   0.202   1.238  1.00  0.00           C  
HETATM   20  H1  UNL     1       4.982   2.936   0.373  1.00  0.00           H  
HETATM   21  H2  UNL     1       4.587   3.140  -1.379  1.00  0.00           H  
HETATM   22  H3  UNL     1       3.327   3.466  -0.127  1.00  0.00           H  
HETATM   23  H4  UNL     1       4.135   0.928  -1.412  1.00  0.00           H  
HETATM   24  H5  UNL     1       4.261   0.825   0.412  1.00  0.00           H  
HETATM   25  H6  UNL     1       1.847   1.947  -1.101  1.00  0.00           H  
HETATM   26  H7  UNL     1       2.050   1.701   0.710  1.00  0.00           H  
HETATM   27  H8  UNL     1       2.411  -0.849  -0.500  1.00  0.00           H  
HETATM   28  H9  UNL     1       0.078  -3.572  -0.904  1.00  0.00           H  
HETATM   29  H10 UNL     1       1.485  -2.536  -1.196  1.00  0.00           H  
HETATM   30  H11 UNL     1       1.497  -2.302   1.462  1.00  0.00           H  
HETATM   31  H12 UNL     1       2.170  -3.744   0.602  1.00  0.00           H  
HETATM   32  H13 UNL     1       0.587  -3.889   1.360  1.00  0.00           H  
HETATM   33  H14 UNL     1      -3.053  -0.328  -2.086  1.00  0.00           H  
HETATM   34  H15 UNL     1      -4.385   1.714  -2.077  1.00  0.00           H  
HETATM   35  H16 UNL     1      -4.053   1.836   2.206  1.00  0.00           H  
HETATM   36  H17 UNL     1      -2.695  -0.255   2.142  1.00  0.00           H  
CONECT    1    2   20   21   22
CONECT    2    3   23   24
CONECT    3    4   25   26
CONECT    4    5   27
CONECT    5    6    6    7
CONECT    7    8   10
CONECT    8    9   28   29
CONECT    9   30   31   32
CONECT   10   11   11   12   12
CONECT   10   13
CONECT   13   14   14   19
CONECT   14   15   33
CONECT   15   16   16   34
CONECT   16   17   18
CONECT   18   19   19   35
CONECT   19   36
END

HMDB0255281
     RDKit          3D
N(1)-Ethylchlorpropamide
 36 36  0  0  0  0  0  0  0  0999 V2000
    4.2008    2.7954   -0.3800 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7783    1.3464   -0.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2804    1.2964   -0.3122 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7628   -0.0539   -0.3678 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3796   -0.2802   -0.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4152    0.6942   -0.0778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1967   -1.5753   -0.2835 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6768   -2.7142   -0.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448   -3.1932    0.8392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8580   -1.8641   -0.0943 S   0  0  0  0  0  6  0  0  0  0  0  0
   -2.3727   -2.6149   -1.2849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1665   -2.7019    1.1204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7993   -0.4023    0.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2719    0.1492   -1.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0223    1.2928   -1.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2947    1.8924    0.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2510    3.3632    0.1169 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.8276    1.3504    1.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0794    0.2019    1.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9815    2.9361    0.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5875    3.1404   -1.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3269    3.4660   -0.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1352    0.9278   -1.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2615    0.8249    0.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8470    1.9474   -1.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0500    1.7014    0.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4109   -0.8495   -0.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0784   -3.5715   -0.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4845   -2.5365   -1.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4971   -2.3025    1.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1702   -3.7436    0.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5872   -3.8894    1.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0530   -0.3282   -2.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3853    1.7140   -2.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0527    1.8359    2.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6954   -0.2552    2.1422 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
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  2  0
 10 12  2  0
 10 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 13  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  8 28  1  0
  8 29  1  0
  9 30  1  0
  9 31  1  0
  9 32  1  0
 14 33  1  0
 15 34  1  0
 18 35  1  0
 19 36  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N1-Ethylchlorpropamide	HMDB
N(1)-EtCP	HMDB

Chemical Formula

C₁₂H₁₇ClN₂O₃S

Average Molecular Weight

304.79

Monoisotopic Molecular Weight

304.0648413

IUPAC Name

1-(4-chlorobenzenesulfonyl)-1-ethyl-3-propylurea

Traditional Name

1-(4-chlorobenzenesulfonyl)-1-ethyl-3-propylurea

CAS Registry Number

Not Available

SMILES

CCCNC(=O)N(CC)S(=O)(=O)C1=CC=C(Cl)C=C1

InChI Identifier

InChI=1S/C12H17ClN2O3S/c1-3-9-14-12(16)15(4-2)19(17,18)11-7-5-10(13)6-8-11/h5-8H,3-4,9H2,1-2H3,(H,14,16)

InChI Key

IDWPUWOESPFVNC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzenesulfonamides

Direct Parent

Benzenesulfonamides

Alternative Parents

Substituents

Benzenesulfonamide
Benzenesulfonyl group
Chlorobenzene
Halobenzene
Sulfonylurea
Aryl chloride
Aryl halide
Aminosulfonyl compound
Sulfonyl
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Carbonic acid derivative
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Organosulfur compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organopnictogen compound
Organic oxygen 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)

Source

Exogenous

Exogenous (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	2.16	ALOGPS
logP	2.52	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	13.65	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	66.48 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	75.08 m³·mol⁻¹	ChemAxon
Polarizability	30.11 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]+	172.245	30932474
DeepCCS	[M-H]-	169.887	30932474
DeepCCS	[M-2H]-	202.773	30932474
DeepCCS	[M+Na]+	178.338	30932474
AllCCS	[M+H]+	166.9	32859911
AllCCS	[M+H-H2O]+	163.8	32859911
AllCCS	[M+NH4]+	169.7	32859911
AllCCS	[M+Na]+	170.6	32859911
AllCCS	[M-H]-	165.1	32859911
AllCCS	[M+Na-2H]-	165.6	32859911
AllCCS	[M+HCOO]-	166.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N(1)-Ethylchlorpropamide	CCCNC(=O)N(CC)S(=O)(=O)C1=CC=C(Cl)C=C1	3445.5	Standard polar	33892256
N(1)-Ethylchlorpropamide	CCCNC(=O)N(CC)S(=O)(=O)C1=CC=C(Cl)C=C1	2163.6	Standard non polar	33892256
N(1)-Ethylchlorpropamide	CCCNC(=O)N(CC)S(=O)(=O)C1=CC=C(Cl)C=C1	2197.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N(1)-Ethylchlorpropamide,1TMS,isomer #1	CCCN(C(=O)N(CC)S(=O)(=O)C1=CC=C(Cl)C=C1)[Si](C)(C)C	2219.9	Semi standard non polar	33892256
N(1)-Ethylchlorpropamide,1TMS,isomer #1	CCCN(C(=O)N(CC)S(=O)(=O)C1=CC=C(Cl)C=C1)[Si](C)(C)C	2432.0	Standard non polar	33892256
N(1)-Ethylchlorpropamide,1TMS,isomer #1	CCCN(C(=O)N(CC)S(=O)(=O)C1=CC=C(Cl)C=C1)[Si](C)(C)C	3027.4	Standard polar	33892256
N(1)-Ethylchlorpropamide,1TBDMS,isomer #1	CCCN(C(=O)N(CC)S(=O)(=O)C1=CC=C(Cl)C=C1)[Si](C)(C)C(C)(C)C	2468.2	Semi standard non polar	33892256
N(1)-Ethylchlorpropamide,1TBDMS,isomer #1	CCCN(C(=O)N(CC)S(=O)(=O)C1=CC=C(Cl)C=C1)[Si](C)(C)C(C)(C)C	2662.1	Standard non polar	33892256
N(1)-Ethylchlorpropamide,1TBDMS,isomer #1	CCCN(C(=O)N(CC)S(=O)(=O)C1=CC=C(Cl)C=C1)[Si](C)(C)C(C)(C)C	3097.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N(1)-Ethylchlorpropamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-00bi-9450000000-c2fdfe5486b97d02f520	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N(1)-Ethylchlorpropamide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	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

321848

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

362592

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 N(1)-Ethylchlorpropamide (HMDB0255281)

MOL for HMDB0255281 (N(1)-Ethylchlorpropamide)

3D MOL for HMDB0255281 (N(1)-Ethylchlorpropamide)

3D SDF for HMDB0255281 (N(1)-Ethylchlorpropamide)

3D-SDF for HMDB0255281 (N(1)-Ethylchlorpropamide)

PDB for HMDB0255281 (N(1)-Ethylchlorpropamide)

3D PDB for HMDB0255281 (N(1)-Ethylchlorpropamide)

SMILES for HMDB0255281 (N(1)-Ethylchlorpropamide)

INCHI for HMDB0255281 (N(1)-Ethylchlorpropamide)

Structure for HMDB0255281 (N(1)-Ethylchlorpropamide)

3D Structure for HMDB0255281 (N(1)-Ethylchlorpropamide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra