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Showing metabocard for Chlordimeform (HMDB0250093)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 07:03:58 UTC
Update Date2021-09-26 23:01:20 UTC
HMDB IDHMDB0250093
Secondary Accession NumbersNone
Metabolite Identification
Common NameChlordimeform
DescriptionChlordimeform, also known as chlorphenamidine, belongs to the class of organic compounds known as chlorobenzenes. Chlorobenzenes are compounds containing one or more chlorine atoms attached to a benzene moiety. Based on a literature review a significant number of articles have been published on Chlordimeform. This compound has been identified in human blood as reported by (PMID: 31557052 ). Chlordimeform is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Chlordimeform 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 HMDB0250093 (Chlordimeform)

  Mrv1652309112109042D          

 13 13  0  0  0  0            999 V2000
    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
    1.4289    0.8250    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
    0.7145   -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   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    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  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  9  3  1  4  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
Download

3D MOL for HMDB0250093 (Chlordimeform)

HMDB0250093
     RDKit          3D
Chlordimeform
 26 26  0  0  0  0  0  0  0  0999 V2000
   -1.3856   -1.1864    1.2065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8180    0.0237    0.4732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1770    0.2946    0.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6134    1.4130   -0.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3303    1.7373   -0.4951 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6493    2.2425   -0.8703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2986    1.9769   -0.7397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8586    0.8579   -0.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5189    0.5547    0.0904 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0742   -0.5239   -0.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4625   -0.6988   -0.0467 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0446   -1.7603    0.7309 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3830    0.2575   -0.6556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3867   -1.0541    1.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4201   -2.0651    0.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1578   -1.4290    1.9911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9392   -0.3477    0.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9914    3.1209   -1.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5347    2.6237   -1.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5041   -1.3110   -0.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5951   -1.3782    1.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8063   -2.2880    0.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3017   -2.5215    1.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7528   -0.2279   -1.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8825    1.2145   -0.8767 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2349    0.4747    0.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 11 13  1  0
  8  2  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  6 18  1  0
  7 19  1  0
 10 20  1  0
 12 21  1  0
 12 22  1  0
 12 23  1  0
 13 24  1  0
 13 25  1  0
 13 26  1  0
M  END
Download

3D SDF for HMDB0250093 (Chlordimeform)

  Mrv1652309112109042D          

 13 13  0  0  0  0            999 V2000
    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
    1.4289    0.8250    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
    0.7145   -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   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    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  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  9  3  1  4  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250093

> <DATABASE_NAME>
hmdb

> <SMILES>
CN(C)C=NC1=C(C)C=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H13ClN2/c1-8-6-9(11)4-5-10(8)12-7-13(2)3/h4-7H,1-3H3

> <INCHI_KEY>
STUSTWKEFDQFFZ-UHFFFAOYSA-N

> <FORMULA>
C10H13ClN2

> <MOLECULAR_WEIGHT>
196.68

> <EXACT_MASS>
196.0767261

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
21.518880319237855

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N'-(4-chloro-2-methylphenyl)-N,N-dimethylmethanimidamide

> <ALOGPS_LOGP>
3.44

> <JCHEM_LOGP>
2.6969897290000002

> <ALOGPS_LOGS>
-3.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.371337732345273

> <JCHEM_POLAR_SURFACE_AREA>
15.6

> <JCHEM_REFRACTIVITY>
58.758399999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.26e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chlordimeform

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0250093 (Chlordimeform)

HMDB0250093
     RDKit          3D
Chlordimeform
 26 26  0  0  0  0  0  0  0  0999 V2000
   -1.3856   -1.1864    1.2065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8180    0.0237    0.4732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1770    0.2946    0.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6134    1.4130   -0.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3303    1.7373   -0.4951 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6493    2.2425   -0.8703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2986    1.9769   -0.7397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8586    0.8579   -0.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5189    0.5547    0.0904 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0742   -0.5239   -0.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4625   -0.6988   -0.0467 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0446   -1.7603    0.7309 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3830    0.2575   -0.6556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3867   -1.0541    1.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4201   -2.0651    0.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1578   -1.4290    1.9911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9392   -0.3477    0.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9914    3.1209   -1.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5347    2.6237   -1.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5041   -1.3110   -0.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5951   -1.3782    1.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8063   -2.2880    0.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3017   -2.5215    1.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7528   -0.2279   -1.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8825    1.2145   -0.8767 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2349    0.4747    0.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 11 13  1  0
  8  2  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  6 18  1  0
  7 19  1  0
 10 20  1  0
 12 21  1  0
 12 22  1  0
 12 23  1  0
 13 24  1  0
 13 25  1  0
 13 26  1  0
M  END
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PDB for HMDB0250093 (Chlordimeform)

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   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   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       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    8 Cl   UNK     0      -1.334  -0.770   0.000  0.00  0.00          Cl+0
HETATM    9  N   UNK     0       4.001   2.310   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       6.668   2.310   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4    9                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6    2                                                       
CONECT    8    6                                                            
CONECT    9    3   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END
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3D PDB for HMDB0250093 (Chlordimeform)

COMPND    HMDB0250093
HETATM    1  C1  UNL     1      -1.386  -1.186   1.206  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.818   0.024   0.473  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.177   0.295   0.340  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.613   1.413  -0.337  1.00  0.00           C  
HETATM    5 CL1  UNL     1      -5.330   1.737  -0.495  1.00  0.00          CL  
HETATM    6  C5  UNL     1      -2.649   2.243  -0.870  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.299   1.977  -0.740  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.859   0.858  -0.063  1.00  0.00           C  
HETATM    9  N1  UNL     1       0.519   0.555   0.090  1.00  0.00           N  
HETATM   10  C8  UNL     1       1.074  -0.524  -0.257  1.00  0.00           C  
HETATM   11  N2  UNL     1       2.463  -0.699  -0.047  1.00  0.00           N  
HETATM   12  C9  UNL     1       3.045  -1.760   0.731  1.00  0.00           C  
HETATM   13  C10 UNL     1       3.383   0.258  -0.656  1.00  0.00           C  
HETATM   14  H1  UNL     1      -0.387  -1.054   1.657  1.00  0.00           H  
HETATM   15  H2  UNL     1      -1.420  -2.065   0.510  1.00  0.00           H  
HETATM   16  H3  UNL     1      -2.158  -1.429   1.991  1.00  0.00           H  
HETATM   17  H4  UNL     1      -3.939  -0.348   0.753  1.00  0.00           H  
HETATM   18  H5  UNL     1      -2.991   3.121  -1.402  1.00  0.00           H  
HETATM   19  H6  UNL     1      -0.535   2.624  -1.156  1.00  0.00           H  
HETATM   20  H7  UNL     1       0.504  -1.311  -0.710  1.00  0.00           H  
HETATM   21  H8  UNL     1       3.595  -1.378   1.627  1.00  0.00           H  
HETATM   22  H9  UNL     1       3.806  -2.288   0.089  1.00  0.00           H  
HETATM   23  H10 UNL     1       2.302  -2.521   1.043  1.00  0.00           H  
HETATM   24  H11 UNL     1       3.753  -0.228  -1.590  1.00  0.00           H  
HETATM   25  H12 UNL     1       2.883   1.214  -0.877  1.00  0.00           H  
HETATM   26  H13 UNL     1       4.235   0.475   0.018  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3    3    8
CONECT    3    4   17
CONECT    4    5    6    6
CONECT    6    7   18
CONECT    7    8    8   19
CONECT    8    9
CONECT    9   10   10
CONECT   10   11   20
CONECT   11   12   13
CONECT   12   21   22   23
CONECT   13   24   25   26
END
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SMILES for HMDB0250093 (Chlordimeform)

CN(C)C=NC1=C(C)C=C(Cl)C=C1
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INCHI for HMDB0250093 (Chlordimeform)

InChI=1S/C10H13ClN2/c1-8-6-9(11)4-5-10(8)12-7-13(2)3/h4-7H,1-3H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
ChlorphenamidineHMDB
Chemical FormulaC10H13ClN2
Average Molecular Weight196.68
Monoisotopic Molecular Weight196.0767261
IUPAC NameN'-(4-chloro-2-methylphenyl)-N,N-dimethylmethanimidamide
Traditional Namechlordimeform
CAS Registry NumberNot Available
SMILES
CN(C)C=NC1=C(C)C=C(Cl)C=C1
InChI Identifier
InChI=1S/C10H13ClN2/c1-8-6-9(11)4-5-10(8)12-7-13(2)3/h4-7H,1-3H3
InChI KeySTUSTWKEFDQFFZ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as chlorobenzenes. Chlorobenzenes are compounds containing one or more chlorine atoms attached to a benzene moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassHalobenzenes
Direct ParentChlorobenzenes
Alternative Parents
Substituents
  • Toluene
  • Chlorobenzene
  • Aryl halide
  • Aryl chloride
  • Formamidine
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Carboxylic acid amidine
  • Amidine
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Organochloride
  • Organohalogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
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
Predicted Chromatographic Properties
Spectra
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 ID10468746
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkChlordimeform
METLIN IDNot Available
PubChem Compound22544
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 ]