Hmdb loader

Showing metabocard for m-Chlorophenylbiguanide (HMDB0254274)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 13:28:58 UTC
Update Date2021-09-26 23:08:10 UTC
HMDB IDHMDB0254274
Secondary Accession NumbersNone
Metabolite Identification
Common Namem-Chlorophenylbiguanide
Descriptionm-Chlorophenylbiguanide, also known as MCPBG, 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 m-Chlorophenylbiguanide. This compound has been identified in human blood as reported by (PMID: 31557052 ). M-chlorophenylbiguanide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically m-Chlorophenylbiguanide 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
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0254274 (m-Chlorophenylbiguanide)


  Mrv1652309112115292D          

 14 14  0  0  0  0            999 V2000
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 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
    0.7145    2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   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
   -1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  8  3  1  4  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
Download

3D MOL for HMDB0254274 (m-Chlorophenylbiguanide)

HMDB0254274
     RDKit          3D
m-Chlorophenylbiguanide
 24 24  0  0  0  0  0  0  0  0999 V2000
    2.9509    0.2391    1.0310 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1204   -0.6185   -0.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3798   -1.2049   -0.3495 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1368   -0.8731   -0.8450 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8688   -0.2873   -0.5801 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6667    1.1197   -0.7295 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0762   -1.0723   -0.2035 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3431   -0.5071    0.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9548    0.3680   -0.8324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1890    0.9166   -0.5649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8032    0.5701    0.6231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2073   -0.2935    1.5141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9701   -0.7485    3.0326 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9711   -0.8469    1.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1749    0.9507    1.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6130    0.1983    1.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1865   -0.6605   -0.7656 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6032   -2.2174   -0.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0235    1.5945   -0.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1339    1.6803   -1.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4577    0.6254   -1.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6359    1.5998   -1.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7834    0.9985    0.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4666   -1.5311    1.9260 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  5  7  2  3
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14  8  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  3 18  1  0
  6 19  1  0
  6 20  1  0
  9 21  1  0
 10 22  1  0
 11 23  1  0
 14 24  1  0
M  END
Download

3D SDF for HMDB0254274 (m-Chlorophenylbiguanide)


  Mrv1652309112115292D          

 14 14  0  0  0  0            999 V2000
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 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
    0.7145    2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   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
   -1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  8  3  1  4  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254274

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(N)=NC(N)=NC1=CC(Cl)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H10ClN5/c9-5-2-1-3-6(4-5)13-8(12)14-7(10)11/h1-4H,(H6,10,11,12,13,14)

> <INCHI_KEY>
DIHXJZHAIHGSAW-UHFFFAOYSA-N

> <FORMULA>
C8H10ClN5

> <MOLECULAR_WEIGHT>
211.65

> <EXACT_MASS>
211.062473

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
20.707118180226466

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N''-(3-chlorophenyl)-N-(diaminomethylidene)guanidine

> <ALOGPS_LOGP>
0.20

> <JCHEM_LOGP>
0.7553903453333333

> <ALOGPS_LOGS>
-3.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.413284438068338

> <JCHEM_PKA_STRONGEST_BASIC>
9.950916344208082

> <JCHEM_POLAR_SURFACE_AREA>
102.77999999999999

> <JCHEM_REFRACTIVITY>
57.35899999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.07e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N''-(3-chlorophenyl)-N-(diaminomethylidene)guanidine

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0254274 (m-Chlorophenylbiguanide)

HMDB0254274
     RDKit          3D
m-Chlorophenylbiguanide
 24 24  0  0  0  0  0  0  0  0999 V2000
    2.9509    0.2391    1.0310 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1204   -0.6185   -0.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3798   -1.2049   -0.3495 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1368   -0.8731   -0.8450 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8688   -0.2873   -0.5801 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6667    1.1197   -0.7295 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0762   -1.0723   -0.2035 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3431   -0.5071    0.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9548    0.3680   -0.8324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1890    0.9166   -0.5649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8032    0.5701    0.6231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2073   -0.2935    1.5141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9701   -0.7485    3.0326 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9711   -0.8469    1.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1749    0.9507    1.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6130    0.1983    1.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1865   -0.6605   -0.7656 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6032   -2.2174   -0.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0235    1.5945   -0.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1339    1.6803   -1.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4577    0.6254   -1.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6359    1.5998   -1.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7834    0.9985    0.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4666   -1.5311    1.9260 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  5  7  2  3
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14  8  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  3 18  1  0
  6 19  1  0
  6 20  1  0
  9 21  1  0
 10 22  1  0
 11 23  1  0
 14 24  1  0
M  END
Download

PDB for HMDB0254274 (m-Chlorophenylbiguanide)

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       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7 Cl   UNK     0       1.334   3.850   0.000  0.00  0.00          Cl+0
HETATM    8  N   UNK     0      -1.334  -0.770   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      -2.667   1.540   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0      -4.001  -0.770   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      -6.668  -0.770   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0      -5.335   1.540   0.000  0.00  0.00           N+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5                                                            
CONECT    8    3    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END
Download

3D PDB for HMDB0254274 (m-Chlorophenylbiguanide)

COMPND    HMDB0254274
HETATM    1  N1  UNL     1       2.951   0.239   1.031  1.00  0.00           N  
HETATM    2  C1  UNL     1       3.120  -0.619  -0.076  1.00  0.00           C  
HETATM    3  N2  UNL     1       4.380  -1.205  -0.349  1.00  0.00           N  
HETATM    4  N3  UNL     1       2.137  -0.873  -0.845  1.00  0.00           N  
HETATM    5  C2  UNL     1       0.869  -0.287  -0.580  1.00  0.00           C  
HETATM    6  N4  UNL     1       0.667   1.120  -0.730  1.00  0.00           N  
HETATM    7  N5  UNL     1      -0.076  -1.072  -0.203  1.00  0.00           N  
HETATM    8  C3  UNL     1      -1.343  -0.507   0.063  1.00  0.00           C  
HETATM    9  C4  UNL     1      -1.955   0.368  -0.832  1.00  0.00           C  
HETATM   10  C5  UNL     1      -3.189   0.917  -0.565  1.00  0.00           C  
HETATM   11  C6  UNL     1      -3.803   0.570   0.623  1.00  0.00           C  
HETATM   12  C7  UNL     1      -3.207  -0.294   1.514  1.00  0.00           C  
HETATM   13 CL1  UNL     1      -3.970  -0.748   3.033  1.00  0.00          CL  
HETATM   14  C8  UNL     1      -1.971  -0.847   1.254  1.00  0.00           C  
HETATM   15  H1  UNL     1       2.175   0.951   1.096  1.00  0.00           H  
HETATM   16  H2  UNL     1       3.613   0.198   1.855  1.00  0.00           H  
HETATM   17  H3  UNL     1       5.186  -0.660  -0.766  1.00  0.00           H  
HETATM   18  H4  UNL     1       4.603  -2.217  -0.160  1.00  0.00           H  
HETATM   19  H5  UNL     1       0.023   1.595  -0.064  1.00  0.00           H  
HETATM   20  H6  UNL     1       1.134   1.680  -1.469  1.00  0.00           H  
HETATM   21  H7  UNL     1      -1.458   0.625  -1.756  1.00  0.00           H  
HETATM   22  H8  UNL     1      -3.636   1.600  -1.293  1.00  0.00           H  
HETATM   23  H9  UNL     1      -4.783   0.998   0.846  1.00  0.00           H  
HETATM   24  H10 UNL     1      -1.467  -1.531   1.926  1.00  0.00           H  
CONECT    1    2   15   16
CONECT    2    3    4    4
CONECT    3   17   18
CONECT    4    5
CONECT    5    6    7    7
CONECT    6   19   20
CONECT    7    8
CONECT    8    9    9   14
CONECT    9   10   21
CONECT   10   11   11   22
CONECT   11   12   23
CONECT   12   13   14   14
CONECT   14   24
END
Download

SMILES for HMDB0254274 (m-Chlorophenylbiguanide)

NC(N)=NC(N)=NC1=CC(Cl)=CC=C1
Download

INCHI for HMDB0254274 (m-Chlorophenylbiguanide)

InChI=1S/C8H10ClN5/c9-5-2-1-3-6(4-5)13-8(12)14-7(10)11/h1-4H,(H6,10,11,12,13,14)
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
MCPBGKegg
1-(3-Chlorophenyl)biguanideKegg
1-(3-Chlorophenyl)biguanide hydrochlorideMeSH
1-(m-Chlorophenyl)biguanideMeSH
Chemical FormulaC8H10ClN5
Average Molecular Weight211.65
Monoisotopic Molecular Weight211.062473
IUPAC NameN''-(3-chlorophenyl)-N-(diaminomethylidene)guanidine
Traditional NameN''-(3-chlorophenyl)-N-(diaminomethylidene)guanidine
CAS Registry NumberNot Available
SMILES
NC(N)=NC(N)=NC1=CC(Cl)=CC=C1
InChI Identifier
InChI=1S/C8H10ClN5/c9-5-2-1-3-6(4-5)13-8(12)14-7(10)11/h1-4H,(H6,10,11,12,13,14)
InChI KeyDIHXJZHAIHGSAW-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
  • Biguanide
  • Chlorobenzene
  • Aryl chloride
  • Aryl halide
  • Guanidine
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Carboximidamide
  • Organohalogen compound
  • Imine
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organochloride
  • Organonitrogen compound
  • Organopnictogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
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
logP0.2ALOGPS
logP0.76ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)19.41ChemAxon
pKa (Strongest Basic)9.95ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area102.78 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity57.36 m³·mol⁻¹ChemAxon
Polarizability20.71 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+140.3430932474
DeepCCS[M-H]-137.94530932474
DeepCCS[M-2H]-172.72530932474
DeepCCS[M+Na]+147.52430932474
AllCCS[M+H]+144.932859911
AllCCS[M+H-H2O]+141.032859911
AllCCS[M+NH4]+148.532859911
AllCCS[M+Na]+149.632859911
AllCCS[M-H]-143.132859911
AllCCS[M+Na-2H]-143.932859911
AllCCS[M+HCOO]-144.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
m-ChlorophenylbiguanideNC(N)=NC(N)=NC1=CC(Cl)=CC=C13227.7Standard polar33892256
m-ChlorophenylbiguanideNC(N)=NC(N)=NC1=CC(Cl)=CC=C11892.4Standard non polar33892256
m-ChlorophenylbiguanideNC(N)=NC(N)=NC1=CC(Cl)=CC=C12291.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
m-Chlorophenylbiguanide,1TMS,isomer #1C[Si](C)(C)NC(N)=NC(N)=NC1=CC=CC(Cl)=C12318.9Semi standard non polar33892256
m-Chlorophenylbiguanide,1TMS,isomer #1C[Si](C)(C)NC(N)=NC(N)=NC1=CC=CC(Cl)=C12126.2Standard non polar33892256
m-Chlorophenylbiguanide,1TMS,isomer #1C[Si](C)(C)NC(N)=NC(N)=NC1=CC=CC(Cl)=C14101.3Standard polar33892256
m-Chlorophenylbiguanide,1TMS,isomer #2C[Si](C)(C)NC(N=C(N)N)=NC1=CC=CC(Cl)=C12303.1Semi standard non polar33892256
m-Chlorophenylbiguanide,1TMS,isomer #2C[Si](C)(C)NC(N=C(N)N)=NC1=CC=CC(Cl)=C12127.7Standard non polar33892256
m-Chlorophenylbiguanide,1TMS,isomer #2C[Si](C)(C)NC(N=C(N)N)=NC1=CC=CC(Cl)=C14106.1Standard polar33892256
m-Chlorophenylbiguanide,2TMS,isomer #1C[Si](C)(C)NC(=NC(N)=NC1=CC=CC(Cl)=C1)N[Si](C)(C)C2406.7Semi standard non polar33892256
m-Chlorophenylbiguanide,2TMS,isomer #1C[Si](C)(C)NC(=NC(N)=NC1=CC=CC(Cl)=C1)N[Si](C)(C)C2073.9Standard non polar33892256
m-Chlorophenylbiguanide,2TMS,isomer #1C[Si](C)(C)NC(=NC(N)=NC1=CC=CC(Cl)=C1)N[Si](C)(C)C3956.4Standard polar33892256
m-Chlorophenylbiguanide,2TMS,isomer #2C[Si](C)(C)NC(N)=NC(=NC1=CC=CC(Cl)=C1)N[Si](C)(C)C2335.1Semi standard non polar33892256
m-Chlorophenylbiguanide,2TMS,isomer #2C[Si](C)(C)NC(N)=NC(=NC1=CC=CC(Cl)=C1)N[Si](C)(C)C2146.0Standard non polar33892256
m-Chlorophenylbiguanide,2TMS,isomer #2C[Si](C)(C)NC(N)=NC(=NC1=CC=CC(Cl)=C1)N[Si](C)(C)C3832.9Standard polar33892256
m-Chlorophenylbiguanide,2TMS,isomer #3C[Si](C)(C)N(C(N)=NC(N)=NC1=CC=CC(Cl)=C1)[Si](C)(C)C2344.9Semi standard non polar33892256
m-Chlorophenylbiguanide,2TMS,isomer #3C[Si](C)(C)N(C(N)=NC(N)=NC1=CC=CC(Cl)=C1)[Si](C)(C)C2251.3Standard non polar33892256
m-Chlorophenylbiguanide,2TMS,isomer #3C[Si](C)(C)N(C(N)=NC(N)=NC1=CC=CC(Cl)=C1)[Si](C)(C)C4030.3Standard polar33892256
m-Chlorophenylbiguanide,2TMS,isomer #4C[Si](C)(C)N(C(N=C(N)N)=NC1=CC=CC(Cl)=C1)[Si](C)(C)C2353.9Semi standard non polar33892256
m-Chlorophenylbiguanide,2TMS,isomer #4C[Si](C)(C)N(C(N=C(N)N)=NC1=CC=CC(Cl)=C1)[Si](C)(C)C2275.5Standard non polar33892256
m-Chlorophenylbiguanide,2TMS,isomer #4C[Si](C)(C)N(C(N=C(N)N)=NC1=CC=CC(Cl)=C1)[Si](C)(C)C4016.6Standard polar33892256
m-Chlorophenylbiguanide,3TMS,isomer #1C[Si](C)(C)NC(=NC1=CC=CC(Cl)=C1)N=C(N[Si](C)(C)C)N[Si](C)(C)C2408.7Semi standard non polar33892256
m-Chlorophenylbiguanide,3TMS,isomer #1C[Si](C)(C)NC(=NC1=CC=CC(Cl)=C1)N=C(N[Si](C)(C)C)N[Si](C)(C)C2091.4Standard non polar33892256
m-Chlorophenylbiguanide,3TMS,isomer #1C[Si](C)(C)NC(=NC1=CC=CC(Cl)=C1)N=C(N[Si](C)(C)C)N[Si](C)(C)C3608.7Standard polar33892256
m-Chlorophenylbiguanide,3TMS,isomer #2C[Si](C)(C)NC(=NC(N)=NC1=CC=CC(Cl)=C1)N([Si](C)(C)C)[Si](C)(C)C2308.7Semi standard non polar33892256
m-Chlorophenylbiguanide,3TMS,isomer #2C[Si](C)(C)NC(=NC(N)=NC1=CC=CC(Cl)=C1)N([Si](C)(C)C)[Si](C)(C)C2174.9Standard non polar33892256
m-Chlorophenylbiguanide,3TMS,isomer #2C[Si](C)(C)NC(=NC(N)=NC1=CC=CC(Cl)=C1)N([Si](C)(C)C)[Si](C)(C)C3697.5Standard polar33892256
m-Chlorophenylbiguanide,3TMS,isomer #3C[Si](C)(C)NC(=NC1=CC=CC(Cl)=C1)N=C(N)N([Si](C)(C)C)[Si](C)(C)C2353.4Semi standard non polar33892256
m-Chlorophenylbiguanide,3TMS,isomer #3C[Si](C)(C)NC(=NC1=CC=CC(Cl)=C1)N=C(N)N([Si](C)(C)C)[Si](C)(C)C2229.6Standard non polar33892256
m-Chlorophenylbiguanide,3TMS,isomer #3C[Si](C)(C)NC(=NC1=CC=CC(Cl)=C1)N=C(N)N([Si](C)(C)C)[Si](C)(C)C3648.3Standard polar33892256
m-Chlorophenylbiguanide,3TMS,isomer #4C[Si](C)(C)NC(N)=NC(=NC1=CC=CC(Cl)=C1)N([Si](C)(C)C)[Si](C)(C)C2374.8Semi standard non polar33892256
m-Chlorophenylbiguanide,3TMS,isomer #4C[Si](C)(C)NC(N)=NC(=NC1=CC=CC(Cl)=C1)N([Si](C)(C)C)[Si](C)(C)C2228.9Standard non polar33892256
m-Chlorophenylbiguanide,3TMS,isomer #4C[Si](C)(C)NC(N)=NC(=NC1=CC=CC(Cl)=C1)N([Si](C)(C)C)[Si](C)(C)C3662.8Standard polar33892256
m-Chlorophenylbiguanide,4TMS,isomer #1C[Si](C)(C)NC(=NC(=NC1=CC=CC(Cl)=C1)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C2479.0Semi standard non polar33892256
m-Chlorophenylbiguanide,4TMS,isomer #1C[Si](C)(C)NC(=NC(=NC1=CC=CC(Cl)=C1)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C2169.8Standard non polar33892256
m-Chlorophenylbiguanide,4TMS,isomer #1C[Si](C)(C)NC(=NC(=NC1=CC=CC(Cl)=C1)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C3308.0Standard polar33892256
m-Chlorophenylbiguanide,4TMS,isomer #2C[Si](C)(C)NC(=NC1=CC=CC(Cl)=C1)N=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2344.3Semi standard non polar33892256
m-Chlorophenylbiguanide,4TMS,isomer #2C[Si](C)(C)NC(=NC1=CC=CC(Cl)=C1)N=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2170.5Standard non polar33892256
m-Chlorophenylbiguanide,4TMS,isomer #2C[Si](C)(C)NC(=NC1=CC=CC(Cl)=C1)N=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C3258.2Standard polar33892256
m-Chlorophenylbiguanide,4TMS,isomer #3C[Si](C)(C)N(C(=NC(N)=NC1=CC=CC(Cl)=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2362.8Semi standard non polar33892256
m-Chlorophenylbiguanide,4TMS,isomer #3C[Si](C)(C)N(C(=NC(N)=NC1=CC=CC(Cl)=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2354.0Standard non polar33892256
m-Chlorophenylbiguanide,4TMS,isomer #3C[Si](C)(C)N(C(=NC(N)=NC1=CC=CC(Cl)=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3486.8Standard polar33892256
m-Chlorophenylbiguanide,4TMS,isomer #4C[Si](C)(C)N(C(N)=NC(=NC1=CC=CC(Cl)=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2463.2Semi standard non polar33892256
m-Chlorophenylbiguanide,4TMS,isomer #4C[Si](C)(C)N(C(N)=NC(=NC1=CC=CC(Cl)=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2294.8Standard non polar33892256
m-Chlorophenylbiguanide,4TMS,isomer #4C[Si](C)(C)N(C(N)=NC(=NC1=CC=CC(Cl)=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3503.5Standard polar33892256
m-Chlorophenylbiguanide,5TMS,isomer #1C[Si](C)(C)NC(=NC(=NC1=CC=CC(Cl)=C1)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2492.9Semi standard non polar33892256
m-Chlorophenylbiguanide,5TMS,isomer #1C[Si](C)(C)NC(=NC(=NC1=CC=CC(Cl)=C1)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2247.9Standard non polar33892256
m-Chlorophenylbiguanide,5TMS,isomer #1C[Si](C)(C)NC(=NC(=NC1=CC=CC(Cl)=C1)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C3025.3Standard polar33892256
m-Chlorophenylbiguanide,5TMS,isomer #2C[Si](C)(C)NC(=NC1=CC=CC(Cl)=C1)N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2409.4Semi standard non polar33892256
m-Chlorophenylbiguanide,5TMS,isomer #2C[Si](C)(C)NC(=NC1=CC=CC(Cl)=C1)N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2339.7Standard non polar33892256
m-Chlorophenylbiguanide,5TMS,isomer #2C[Si](C)(C)NC(=NC1=CC=CC(Cl)=C1)N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2950.4Standard polar33892256
m-Chlorophenylbiguanide,6TMS,isomer #1C[Si](C)(C)N(C(=NC1=CC=CC(Cl)=C1)N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2606.3Semi standard non polar33892256
m-Chlorophenylbiguanide,6TMS,isomer #1C[Si](C)(C)N(C(=NC1=CC=CC(Cl)=C1)N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2398.9Standard non polar33892256
m-Chlorophenylbiguanide,6TMS,isomer #1C[Si](C)(C)N(C(=NC1=CC=CC(Cl)=C1)N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2759.6Standard polar33892256
m-Chlorophenylbiguanide,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(N)=NC(N)=NC1=CC=CC(Cl)=C12537.3Semi standard non polar33892256
m-Chlorophenylbiguanide,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(N)=NC(N)=NC1=CC=CC(Cl)=C12288.1Standard non polar33892256
m-Chlorophenylbiguanide,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(N)=NC(N)=NC1=CC=CC(Cl)=C14137.3Standard polar33892256
m-Chlorophenylbiguanide,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(N=C(N)N)=NC1=CC=CC(Cl)=C12511.9Semi standard non polar33892256
m-Chlorophenylbiguanide,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(N=C(N)N)=NC1=CC=CC(Cl)=C12280.5Standard non polar33892256
m-Chlorophenylbiguanide,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(N=C(N)N)=NC1=CC=CC(Cl)=C14126.2Standard polar33892256
m-Chlorophenylbiguanide,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=NC(N)=NC1=CC=CC(Cl)=C1)N[Si](C)(C)C(C)(C)C2775.4Semi standard non polar33892256
m-Chlorophenylbiguanide,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=NC(N)=NC1=CC=CC(Cl)=C1)N[Si](C)(C)C(C)(C)C2417.1Standard non polar33892256
m-Chlorophenylbiguanide,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=NC(N)=NC1=CC=CC(Cl)=C1)N[Si](C)(C)C(C)(C)C3842.3Standard polar33892256
m-Chlorophenylbiguanide,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(N)=NC(=NC1=CC=CC(Cl)=C1)N[Si](C)(C)C(C)(C)C2700.3Semi standard non polar33892256
m-Chlorophenylbiguanide,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(N)=NC(=NC1=CC=CC(Cl)=C1)N[Si](C)(C)C(C)(C)C2479.8Standard non polar33892256
m-Chlorophenylbiguanide,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(N)=NC(=NC1=CC=CC(Cl)=C1)N[Si](C)(C)C(C)(C)C3799.4Standard polar33892256
m-Chlorophenylbiguanide,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(C(N)=NC(N)=NC1=CC=CC(Cl)=C1)[Si](C)(C)C(C)(C)C2738.4Semi standard non polar33892256
m-Chlorophenylbiguanide,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(C(N)=NC(N)=NC1=CC=CC(Cl)=C1)[Si](C)(C)C(C)(C)C2605.4Standard non polar33892256
m-Chlorophenylbiguanide,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(C(N)=NC(N)=NC1=CC=CC(Cl)=C1)[Si](C)(C)C(C)(C)C4021.5Standard polar33892256
m-Chlorophenylbiguanide,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(C(N=C(N)N)=NC1=CC=CC(Cl)=C1)[Si](C)(C)C(C)(C)C2749.1Semi standard non polar33892256
m-Chlorophenylbiguanide,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(C(N=C(N)N)=NC1=CC=CC(Cl)=C1)[Si](C)(C)C(C)(C)C2645.0Standard non polar33892256
m-Chlorophenylbiguanide,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(C(N=C(N)N)=NC1=CC=CC(Cl)=C1)[Si](C)(C)C(C)(C)C3949.4Standard polar33892256
m-Chlorophenylbiguanide,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=NC1=CC=CC(Cl)=C1)N=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C2982.7Semi standard non polar33892256
m-Chlorophenylbiguanide,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=NC1=CC=CC(Cl)=C1)N=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C2558.6Standard non polar33892256
m-Chlorophenylbiguanide,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=NC1=CC=CC(Cl)=C1)N=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C3521.2Standard polar33892256
m-Chlorophenylbiguanide,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(=NC(N)=NC1=CC=CC(Cl)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2926.9Semi standard non polar33892256
m-Chlorophenylbiguanide,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(=NC(N)=NC1=CC=CC(Cl)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2735.1Standard non polar33892256
m-Chlorophenylbiguanide,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(=NC(N)=NC1=CC=CC(Cl)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3693.3Standard polar33892256
m-Chlorophenylbiguanide,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(=NC1=CC=CC(Cl)=C1)N=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2955.2Semi standard non polar33892256
m-Chlorophenylbiguanide,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(=NC1=CC=CC(Cl)=C1)N=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2761.0Standard non polar33892256
m-Chlorophenylbiguanide,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(=NC1=CC=CC(Cl)=C1)N=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3693.8Standard polar33892256
m-Chlorophenylbiguanide,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC(N)=NC(=NC1=CC=CC(Cl)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2959.5Semi standard non polar33892256
m-Chlorophenylbiguanide,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC(N)=NC(=NC1=CC=CC(Cl)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2770.3Standard non polar33892256
m-Chlorophenylbiguanide,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC(N)=NC(=NC1=CC=CC(Cl)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3691.8Standard polar33892256
m-Chlorophenylbiguanide,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=NC(=NC1=CC=CC(Cl)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C3234.2Semi standard non polar33892256
m-Chlorophenylbiguanide,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=NC(=NC1=CC=CC(Cl)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C2853.1Standard non polar33892256
m-Chlorophenylbiguanide,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=NC(=NC1=CC=CC(Cl)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C3358.4Standard polar33892256
m-Chlorophenylbiguanide,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(=NC1=CC=CC(Cl)=C1)N=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3137.0Semi standard non polar33892256
m-Chlorophenylbiguanide,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(=NC1=CC=CC(Cl)=C1)N=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2879.4Standard non polar33892256
m-Chlorophenylbiguanide,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(=NC1=CC=CC(Cl)=C1)N=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3343.1Standard polar33892256
m-Chlorophenylbiguanide,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(C(=NC(N)=NC1=CC=CC(Cl)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3185.5Semi standard non polar33892256
m-Chlorophenylbiguanide,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(C(=NC(N)=NC1=CC=CC(Cl)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3038.8Standard non polar33892256
m-Chlorophenylbiguanide,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(C(=NC(N)=NC1=CC=CC(Cl)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3566.4Standard polar33892256
m-Chlorophenylbiguanide,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(C(N)=NC(=NC1=CC=CC(Cl)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3229.1Semi standard non polar33892256
m-Chlorophenylbiguanide,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(C(N)=NC(=NC1=CC=CC(Cl)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3031.7Standard non polar33892256
m-Chlorophenylbiguanide,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(C(N)=NC(=NC1=CC=CC(Cl)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3642.7Standard polar33892256
m-Chlorophenylbiguanide,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=NC(=NC1=CC=CC(Cl)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3444.3Semi standard non polar33892256
m-Chlorophenylbiguanide,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=NC(=NC1=CC=CC(Cl)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3170.7Standard non polar33892256
m-Chlorophenylbiguanide,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=NC(=NC1=CC=CC(Cl)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3237.1Standard polar33892256
m-Chlorophenylbiguanide,5TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(=NC1=CC=CC(Cl)=C1)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3398.6Semi standard non polar33892256
m-Chlorophenylbiguanide,5TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(=NC1=CC=CC(Cl)=C1)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3198.3Standard non polar33892256
m-Chlorophenylbiguanide,5TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(=NC1=CC=CC(Cl)=C1)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3214.5Standard polar33892256
m-Chlorophenylbiguanide,6TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C(=NC1=CC=CC(Cl)=C1)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3694.6Semi standard non polar33892256
m-Chlorophenylbiguanide,6TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C(=NC1=CC=CC(Cl)=C1)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3463.9Standard non polar33892256
m-Chlorophenylbiguanide,6TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C(=NC1=CC=CC(Cl)=C1)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3135.1Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - m-Chlorophenylbiguanide GC-MS (Non-derivatized) - 70eV, Positivesplash10-0zi0-4910000000-995a76b58d67ae424e692021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - m-Chlorophenylbiguanide GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - m-Chlorophenylbiguanide 10V, Negative-QTOFsplash10-0iml-0950000000-24579ed4a50fd0dc95cf2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - m-Chlorophenylbiguanide 20V, Negative-QTOFsplash10-0udi-2900000000-67b8359626ec912752252021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - m-Chlorophenylbiguanide 40V, Negative-QTOFsplash10-0006-9400000000-0ed4f281efde9e13d60e2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - m-Chlorophenylbiguanide 10V, Positive-QTOFsplash10-03di-5090000000-0da75d6dd818e65ffa4a2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - m-Chlorophenylbiguanide 20V, Positive-QTOFsplash10-01ox-9100000000-0618271e8a4f10d85da12021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - m-Chlorophenylbiguanide 40V, Positive-QTOFsplash10-0udl-9800000000-6fbbf796f4046503e8b82021-10-12Wishart 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 ID1313
KEGG Compound IDC13646
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkChlorophenylbiguanide
METLIN IDNot Available
PubChem Compound1354
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 ]