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Showing metabocard for p-Iodoclonidine (HMDB0256047)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 16:18:11 UTC
Update Date2021-09-26 23:11:26 UTC
HMDB IDHMDB0256047
Secondary Accession NumbersNone
Metabolite Identification
Common Namep-Iodoclonidine
DescriptionN-(2,6-dichloro-4-iodophenyl)-4,5-dihydro-1H-imidazol-2-amine belongs to the class of organic compounds known as dichlorobenzenes. Dichlorobenzenes are compounds containing a benzene with exactly two chlorine atoms attached to it. Based on a literature review very few articles have been published on N-(2,6-dichloro-4-iodophenyl)-4,5-dihydro-1H-imidazol-2-amine. This compound has been identified in human blood as reported by (PMID: 31557052 ). P-iodoclonidine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically p-Iodoclonidine 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 HMDB0256047 (p-Iodoclonidine)


  Mrv1652309112118182D          

 15 16  0  0  0  0            999 V2000
    2.4492   -2.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6242   -2.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3693   -1.7840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7041   -1.7840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   -0.4741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656   -1.2991    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    1.1759    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    1.1759    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  2  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 10 14  1  0  0  0  0
  8 15  1  0  0  0  0
M  END
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3D MOL for HMDB0256047 (p-Iodoclonidine)

HMDB0256047
     RDKit          3D
p-Iodoclonidine
 23 24  0  0  0  0  0  0  0  0999 V2000
   -0.0764    1.4773    1.0364 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2907    0.7127    0.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5392    1.3101    0.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6535    0.7659   -0.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5030    1.7502   -0.1088 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.4950   -0.4120   -0.9545 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2405   -1.0078   -1.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0618   -2.5255   -1.9056 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1204   -0.4638   -0.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1495   -1.1213   -0.5301 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3427   -0.6217    0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7909   -0.9886    1.2030 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0292   -0.3004    1.5246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4404    0.3226    0.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2025    0.3406   -0.5392 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6548    2.2417    0.8603 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3393   -0.8732   -1.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1674   -2.0338   -1.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8941    0.4229    2.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7716   -1.0768    1.7970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7680    1.3837    0.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2236   -0.2676   -0.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0420    0.9647   -1.3596 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  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  9  2  1  0
 15 11  1  0
  3 16  1  0
  6 17  1  0
 10 18  1  0
 13 19  1  0
 13 20  1  0
 14 21  1  0
 14 22  1  0
 15 23  1  0
M  END
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3D SDF for HMDB0256047 (p-Iodoclonidine)


  Mrv1652309112118182D          

 15 16  0  0  0  0            999 V2000
    2.4492   -2.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6242   -2.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3693   -1.7840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7041   -1.7840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   -0.4741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656   -1.2991    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    1.1759    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    1.1759    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  2  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 10 14  1  0  0  0  0
  8 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256047

> <DATABASE_NAME>
hmdb

> <SMILES>
ClC1=CC(I)=CC(Cl)=C1NC1=NCCN1

> <INCHI_IDENTIFIER>
InChI=1S/C9H8Cl2IN3/c10-6-3-5(12)4-7(11)8(6)15-9-13-1-2-14-9/h3-4H,1-2H2,(H2,13,14,15)

> <INCHI_KEY>
HSRPTPAPMBHRRJ-UHFFFAOYSA-N

> <FORMULA>
C9H8Cl2IN3

> <MOLECULAR_WEIGHT>
355.99

> <EXACT_MASS>
354.914

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
27.54237426725324

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(2,6-dichloro-4-iodophenyl)-4,5-dihydro-1H-imidazol-2-amine

> <ALOGPS_LOGP>
3.51

> <JCHEM_LOGP>
3.4140331820000003

> <ALOGPS_LOGS>
-3.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.677959738276407

> <JCHEM_POLAR_SURFACE_AREA>
36.42

> <JCHEM_REFRACTIVITY>
72.4513

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.61e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(2,6-dichloro-4-iodophenyl)-4,5-dihydro-1H-imidazol-2-amine

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0256047 (p-Iodoclonidine)

HMDB0256047
     RDKit          3D
p-Iodoclonidine
 23 24  0  0  0  0  0  0  0  0999 V2000
   -0.0764    1.4773    1.0364 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2907    0.7127    0.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5392    1.3101    0.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6535    0.7659   -0.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5030    1.7502   -0.1088 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.4950   -0.4120   -0.9545 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2405   -1.0078   -1.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0618   -2.5255   -1.9056 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1204   -0.4638   -0.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1495   -1.1213   -0.5301 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3427   -0.6217    0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7909   -0.9886    1.2030 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0292   -0.3004    1.5246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4404    0.3226    0.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2025    0.3406   -0.5392 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6548    2.2417    0.8603 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3393   -0.8732   -1.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1674   -2.0338   -1.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8941    0.4229    2.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7716   -1.0768    1.7970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7680    1.3837    0.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2236   -0.2676   -0.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0420    0.9647   -1.3596 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  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  9  2  1  0
 15 11  1  0
  3 16  1  0
  6 17  1  0
 10 18  1  0
 13 19  1  0
 13 20  1  0
 14 21  1  0
 14 22  1  0
 15 23  1  0
M  END
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PDB for HMDB0256047 (p-Iodoclonidine)

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       4.572  -4.795   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.032  -4.795   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       2.556  -3.330   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       3.802  -2.425   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       5.048  -3.330   0.000  0.00  0.00           N+0
HETATM    6  N   UNK     0       3.802  -0.885   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       5.136  -0.115   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.136   1.425   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.469   2.195   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.803   1.425   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.803  -0.115   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.469  -0.885   0.000  0.00  0.00           C+0
HETATM   13 Cl   UNK     0       6.469  -2.425   0.000  0.00  0.00          Cl+0
HETATM   14  I   UNK     0       9.137   2.195   0.000  0.00  0.00           I+0
HETATM   15 Cl   UNK     0       3.802   2.195   0.000  0.00  0.00          Cl+0
CONECT    1    2    5                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4    1                                                       
CONECT    6    4    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9   15                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   14                                                  
CONECT   11   10   12                                                       
CONECT   12   11    7   13                                                  
CONECT   13   12                                                            
CONECT   14   10                                                            
CONECT   15    8                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END
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3D PDB for HMDB0256047 (p-Iodoclonidine)

COMPND    HMDB0256047
HETATM    1 CL1  UNL     1      -0.076   1.477   1.036  1.00  0.00          CL  
HETATM    2  C1  UNL     1       1.291   0.713   0.249  1.00  0.00           C  
HETATM    3  C2  UNL     1       2.539   1.310   0.320  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.653   0.766  -0.274  1.00  0.00           C  
HETATM    5  I1  UNL     1       5.503   1.750  -0.109  1.00  0.00           I  
HETATM    6  C4  UNL     1       3.495  -0.412  -0.954  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.240  -1.008  -1.023  1.00  0.00           C  
HETATM    8 CL2  UNL     1       2.062  -2.525  -1.906  1.00  0.00          CL  
HETATM    9  C6  UNL     1       1.120  -0.464  -0.428  1.00  0.00           C  
HETATM   10  N1  UNL     1      -0.149  -1.121  -0.530  1.00  0.00           N  
HETATM   11  C7  UNL     1      -1.343  -0.622   0.055  1.00  0.00           C  
HETATM   12  N2  UNL     1      -1.791  -0.989   1.203  1.00  0.00           N  
HETATM   13  C8  UNL     1      -3.029  -0.300   1.525  1.00  0.00           C  
HETATM   14  C9  UNL     1      -3.440   0.323   0.232  1.00  0.00           C  
HETATM   15  N3  UNL     1      -2.202   0.341  -0.539  1.00  0.00           N  
HETATM   16  H1  UNL     1       2.655   2.242   0.860  1.00  0.00           H  
HETATM   17  H2  UNL     1       4.339  -0.873  -1.434  1.00  0.00           H  
HETATM   18  H3  UNL     1      -0.167  -2.034  -1.082  1.00  0.00           H  
HETATM   19  H4  UNL     1      -2.894   0.423   2.352  1.00  0.00           H  
HETATM   20  H5  UNL     1      -3.772  -1.077   1.797  1.00  0.00           H  
HETATM   21  H6  UNL     1      -3.768   1.384   0.344  1.00  0.00           H  
HETATM   22  H7  UNL     1      -4.224  -0.268  -0.251  1.00  0.00           H  
HETATM   23  H8  UNL     1      -2.042   0.965  -1.360  1.00  0.00           H  
CONECT    1    2
CONECT    2    3    3    9
CONECT    3    4   16
CONECT    4    5    6    6
CONECT    6    7   17
CONECT    7    8    9    9
CONECT    9   10
CONECT   10   11   18
CONECT   11   12   12   15
CONECT   12   13
CONECT   13   14   19   20
CONECT   14   15   21   22
CONECT   15   23
END
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SMILES for HMDB0256047 (p-Iodoclonidine)

ClC1=CC(I)=CC(Cl)=C1NC1=NCCN1
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INCHI for HMDB0256047 (p-Iodoclonidine)

InChI=1S/C9H8Cl2IN3/c10-6-3-5(12)4-7(11)8(6)15-9-13-1-2-14-9/h3-4H,1-2H2,(H2,13,14,15)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
4-IodoclonidineMeSH
Chemical FormulaC9H8Cl2IN3
Average Molecular Weight355.99
Monoisotopic Molecular Weight354.914
IUPAC NameN-(2,6-dichloro-4-iodophenyl)-4,5-dihydro-1H-imidazol-2-amine
Traditional NameN-(2,6-dichloro-4-iodophenyl)-4,5-dihydro-1H-imidazol-2-amine
CAS Registry NumberNot Available
SMILES
ClC1=CC(I)=CC(Cl)=C1NC1=NCCN1
InChI Identifier
InChI=1S/C9H8Cl2IN3/c10-6-3-5(12)4-7(11)8(6)15-9-13-1-2-14-9/h3-4H,1-2H2,(H2,13,14,15)
InChI KeyHSRPTPAPMBHRRJ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dichlorobenzenes. Dichlorobenzenes are compounds containing a benzene with exactly two chlorine atoms attached to it.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassHalobenzenes
Direct ParentDichlorobenzenes
Alternative Parents
Substituents
  • 1,3-dichlorobenzene
  • Aniline or substituted anilines
  • Iodobenzene
  • Aryl chloride
  • Aryl halide
  • Aryl iodide
  • 2-imidazoline
  • Guanidine
  • Azacycle
  • Organoheterocyclic compound
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Carboximidamide
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organic nitrogen compound
  • Organohalogen compound
  • Organochloride
  • Organoiodide
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP3.51ALOGPS
logP3.41ChemAxon
logS-3.9ALOGPS
pKa (Strongest Basic)7.68ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area36.42 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity72.45 m³·mol⁻¹ChemAxon
Polarizability27.54 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+156.91730932474
DeepCCS[M-H]-154.55930932474
DeepCCS[M-2H]-189.47430932474
DeepCCS[M+Na]+164.88530932474
AllCCS[M+H]+167.332859911
AllCCS[M+H-H2O]+164.032859911
AllCCS[M+NH4]+170.432859911
AllCCS[M+Na]+171.332859911
AllCCS[M-H]-152.832859911
AllCCS[M+Na-2H]-153.532859911
AllCCS[M+HCOO]-154.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
p-IodoclonidineClC1=CC(I)=CC(Cl)=C1NC1=NCCN13563.5Standard polar33892256
p-IodoclonidineClC1=CC(I)=CC(Cl)=C1NC1=NCCN12515.1Standard non polar33892256
p-IodoclonidineClC1=CC(I)=CC(Cl)=C1NC1=NCCN12449.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
p-Iodoclonidine,1TMS,isomer #1C[Si](C)(C)N(C1=NCCN1)C1=C(Cl)C=C(I)C=C1Cl2426.5Semi standard non polar33892256
p-Iodoclonidine,1TMS,isomer #1C[Si](C)(C)N(C1=NCCN1)C1=C(Cl)C=C(I)C=C1Cl2190.1Standard non polar33892256
p-Iodoclonidine,1TMS,isomer #1C[Si](C)(C)N(C1=NCCN1)C1=C(Cl)C=C(I)C=C1Cl4194.2Standard polar33892256
p-Iodoclonidine,1TMS,isomer #2C[Si](C)(C)N1CCN=C1NC1=C(Cl)C=C(I)C=C1Cl2446.7Semi standard non polar33892256
p-Iodoclonidine,1TMS,isomer #2C[Si](C)(C)N1CCN=C1NC1=C(Cl)C=C(I)C=C1Cl2317.2Standard non polar33892256
p-Iodoclonidine,1TMS,isomer #2C[Si](C)(C)N1CCN=C1NC1=C(Cl)C=C(I)C=C1Cl3624.4Standard polar33892256
p-Iodoclonidine,2TMS,isomer #1C[Si](C)(C)N1CCN=C1N(C1=C(Cl)C=C(I)C=C1Cl)[Si](C)(C)C2365.1Semi standard non polar33892256
p-Iodoclonidine,2TMS,isomer #1C[Si](C)(C)N1CCN=C1N(C1=C(Cl)C=C(I)C=C1Cl)[Si](C)(C)C2306.2Standard non polar33892256
p-Iodoclonidine,2TMS,isomer #1C[Si](C)(C)N1CCN=C1N(C1=C(Cl)C=C(I)C=C1Cl)[Si](C)(C)C3146.9Standard polar33892256
p-Iodoclonidine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1=NCCN1)C1=C(Cl)C=C(I)C=C1Cl2613.6Semi standard non polar33892256
p-Iodoclonidine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1=NCCN1)C1=C(Cl)C=C(I)C=C1Cl2425.6Standard non polar33892256
p-Iodoclonidine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1=NCCN1)C1=C(Cl)C=C(I)C=C1Cl4177.9Standard polar33892256
p-Iodoclonidine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N1CCN=C1NC1=C(Cl)C=C(I)C=C1Cl2682.0Semi standard non polar33892256
p-Iodoclonidine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N1CCN=C1NC1=C(Cl)C=C(I)C=C1Cl2518.7Standard non polar33892256
p-Iodoclonidine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N1CCN=C1NC1=C(Cl)C=C(I)C=C1Cl3706.3Standard polar33892256
p-Iodoclonidine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1CCN=C1N(C1=C(Cl)C=C(I)C=C1Cl)[Si](C)(C)C(C)(C)C2780.3Semi standard non polar33892256
p-Iodoclonidine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1CCN=C1N(C1=C(Cl)C=C(I)C=C1Cl)[Si](C)(C)C(C)(C)C2723.2Standard non polar33892256
p-Iodoclonidine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1CCN=C1N(C1=C(Cl)C=C(I)C=C1Cl)[Si](C)(C)C(C)(C)C3143.8Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - p-Iodoclonidine GC-MS (Non-derivatized) - 70eV, Positivesplash10-014r-6393000000-fb8aaa67801d0a20440c2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - p-Iodoclonidine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID4495
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound4656
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 ]