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Showing metabocard for 1-Phenylbiguanide (HMDB0256437)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 16:53:19 UTC
Update Date2021-09-26 23:12:05 UTC
HMDB IDHMDB0256437
Secondary Accession NumbersNone
Metabolite Identification
Common Name1-Phenylbiguanide
Descriptionphenyl biguanide, also known as PBG, belongs to the class of organic compounds known as 1-arylbiguanides. These are organonitrogen compounds containing a biguanide that is N-arylsubstituted at only the 1-position. Based on a literature review a significant number of articles have been published on phenyl biguanide. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-phenylbiguanide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-Phenylbiguanide 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 HMDB0256437 (1-Phenylbiguanide)


  Mrv1652309112118532D          

 13 13  0  0  0  0            999 V2000
    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
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 N   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
  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
  7  4  1  4  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
Download

3D MOL for HMDB0256437 (1-Phenylbiguanide)

HMDB0256437
     RDKit          3D
1-Phenylbiguanide
 24 24  0  0  0  0  0  0  0  0999 V2000
    4.3389    0.5474   -0.3601 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1167   -0.2968   -0.4553 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5248   -1.6795   -0.8226 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1481    0.0715   -0.1893 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8470    0.5472    0.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8094    1.7804    0.8172 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0244   -0.2702   -0.2968 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3991   -0.2419   -0.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9508   -0.8852    0.9587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2748   -0.8741    1.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1777   -0.2219    0.3382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6647    0.4336   -0.8120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2804    0.3759   -0.9904 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8011    0.7874   -1.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6257    0.7611    0.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2497   -1.8420   -1.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0203   -2.4473   -0.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5323    1.9385    1.8003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1188    2.6147    0.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2672   -1.4172    1.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7299   -1.3374    2.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2507   -0.2037    0.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2433    0.9437   -1.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8698    0.9157   -1.8980 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  2  0
 13  8  1  0
  1 14  1  0
  1 15  1  0
  3 16  1  0
  3 17  1  0
  6 18  1  0
  6 19  1  0
  9 20  1  0
 10 21  1  0
 11 22  1  0
 12 23  1  0
 13 24  1  0
M  END
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3D SDF for HMDB0256437 (1-Phenylbiguanide)


  Mrv1652309112118532D          

 13 13  0  0  0  0            999 V2000
    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
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 N   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
  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
  7  4  1  4  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256437

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H11N5/c9-7(10)13-8(11)12-6-4-2-1-3-5-6/h1-5H,(H6,9,10,11,12,13)

> <INCHI_KEY>
CUQCMXFWIMOWRP-UHFFFAOYSA-N

> <FORMULA>
C8H11N5

> <MOLECULAR_WEIGHT>
177.211

> <EXACT_MASS>
177.101445374

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
18.441704466177796

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(diaminomethylidene)-N''-phenylguanidine

> <ALOGPS_LOGP>
-0.21

> <JCHEM_LOGP>
0.1513456689999999

> <ALOGPS_LOGS>
-2.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.413287893696875

> <JCHEM_PKA_STRONGEST_BASIC>
10.36982085304858

> <JCHEM_POLAR_SURFACE_AREA>
102.77999999999999

> <JCHEM_REFRACTIVITY>
52.55419999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.72e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(diaminomethylidene)-N''-phenylguanidine

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0256437 (1-Phenylbiguanide)

HMDB0256437
     RDKit          3D
1-Phenylbiguanide
 24 24  0  0  0  0  0  0  0  0999 V2000
    4.3389    0.5474   -0.3601 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1167   -0.2968   -0.4553 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5248   -1.6795   -0.8226 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1481    0.0715   -0.1893 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8470    0.5472    0.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8094    1.7804    0.8172 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0244   -0.2702   -0.2968 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3991   -0.2419   -0.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9508   -0.8852    0.9587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2748   -0.8741    1.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1777   -0.2219    0.3382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6647    0.4336   -0.8120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2804    0.3759   -0.9904 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8011    0.7874   -1.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6257    0.7611    0.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2497   -1.8420   -1.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0203   -2.4473   -0.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5323    1.9385    1.8003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1188    2.6147    0.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2672   -1.4172    1.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7299   -1.3374    2.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2507   -0.2037    0.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2433    0.9437   -1.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8698    0.9157   -1.8980 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  2  0
 13  8  1  0
  1 14  1  0
  1 15  1  0
  3 16  1  0
  3 17  1  0
  6 18  1  0
  6 19  1  0
  9 20  1  0
 10 21  1  0
 11 22  1  0
 12 23  1  0
 13 24  1  0
M  END
Download

PDB for HMDB0256437 (1-Phenylbiguanide)

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  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       4.001   3.850   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0       2.667   6.160   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       4.001   8.470   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0       5.335   6.160   0.000  0.00  0.00           N+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   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 HMDB0256437 (1-Phenylbiguanide)

COMPND    HMDB0256437
HETATM    1  N1  UNL     1       4.339   0.547  -0.360  1.00  0.00           N  
HETATM    2  C1  UNL     1       3.117  -0.297  -0.455  1.00  0.00           C  
HETATM    3  N2  UNL     1       3.525  -1.679  -0.823  1.00  0.00           N  
HETATM    4  N3  UNL     1       2.148   0.072  -0.189  1.00  0.00           N  
HETATM    5  C2  UNL     1       0.847   0.547   0.162  1.00  0.00           C  
HETATM    6  N4  UNL     1       0.809   1.780   0.817  1.00  0.00           N  
HETATM    7  N5  UNL     1      -0.024  -0.270  -0.297  1.00  0.00           N  
HETATM    8  C3  UNL     1      -1.399  -0.242  -0.183  1.00  0.00           C  
HETATM    9  C4  UNL     1      -1.951  -0.885   0.959  1.00  0.00           C  
HETATM   10  C5  UNL     1      -3.275  -0.874   1.205  1.00  0.00           C  
HETATM   11  C6  UNL     1      -4.178  -0.222   0.338  1.00  0.00           C  
HETATM   12  C7  UNL     1      -3.665   0.434  -0.812  1.00  0.00           C  
HETATM   13  C8  UNL     1      -2.280   0.376  -0.990  1.00  0.00           C  
HETATM   14  H1  UNL     1       4.801   0.787  -1.229  1.00  0.00           H  
HETATM   15  H2  UNL     1       4.626   0.761   0.592  1.00  0.00           H  
HETATM   16  H3  UNL     1       4.250  -1.842  -1.511  1.00  0.00           H  
HETATM   17  H4  UNL     1       3.020  -2.447  -0.350  1.00  0.00           H  
HETATM   18  H5  UNL     1       0.532   1.938   1.800  1.00  0.00           H  
HETATM   19  H6  UNL     1       1.119   2.615   0.195  1.00  0.00           H  
HETATM   20  H7  UNL     1      -1.267  -1.417   1.657  1.00  0.00           H  
HETATM   21  H8  UNL     1      -3.730  -1.337   2.037  1.00  0.00           H  
HETATM   22  H9  UNL     1      -5.251  -0.204   0.496  1.00  0.00           H  
HETATM   23  H10 UNL     1      -4.243   0.944  -1.535  1.00  0.00           H  
HETATM   24  H11 UNL     1      -1.870   0.916  -1.898  1.00  0.00           H  
CONECT    1    2   14   15
CONECT    2    3    4    4
CONECT    3   16   17
CONECT    4    5
CONECT    5    6    7    7
CONECT    6   18   19
CONECT    7    8
CONECT    8    9    9   13
CONECT    9   10   20
CONECT   10   11   11   21
CONECT   11   12   22
CONECT   12   13   13   23
CONECT   13   24
END
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SMILES for HMDB0256437 (1-Phenylbiguanide)

NC(N)=NC(N)=NC1=CC=CC=C1
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INCHI for HMDB0256437 (1-Phenylbiguanide)

InChI=1S/C8H11N5/c9-7(10)13-8(11)12-6-4-2-1-3-5-6/h1-5H,(H6,9,10,11,12,13)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
1-PhenylbiguanideChEBI
N-Phenyl-n'-guanylguanidineChEBI
N-PhenylbiguanideChEBI
PBGChEBI
Phenyl diguanideChEBI
Phenyl biguanideMeSH
Phenyl biguanide dihydrochlorideMeSH
Phenyl biguanide hydrochlorideMeSH
Phenyl biguanide monohydrochlorideMeSH
PhenyldiguanideMeSH
Chemical FormulaC8H11N5
Average Molecular Weight177.211
Monoisotopic Molecular Weight177.101445374
IUPAC NameN-(diaminomethylidene)-N''-phenylguanidine
Traditional NameN-(diaminomethylidene)-N''-phenylguanidine
CAS Registry NumberNot Available
SMILES
NC(N)=NC(N)=NC1=CC=CC=C1
InChI Identifier
InChI=1S/C8H11N5/c9-7(10)13-8(11)12-6-4-2-1-3-5-6/h1-5H,(H6,9,10,11,12,13)
InChI KeyCUQCMXFWIMOWRP-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 1-arylbiguanides. These are organonitrogen compounds containing a biguanide that is N-arylsubstituted at only the 1-position.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassGuanidines
Direct Parent1-arylbiguanides
Alternative Parents
Substituents
  • 1-arylbiguanide
  • Benzenoid
  • Monocyclic benzene moiety
  • Carboximidamide
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Imine
  • 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
logP-0.21ALOGPS
logP0.15ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)19.41ChemAxon
pKa (Strongest Basic)10.37ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area102.78 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity52.55 m³·mol⁻¹ChemAxon
Polarizability18.44 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]+135.96630932474
DeepCCS[M-H]-133.41630932474
DeepCCS[M-2H]-169.130932474
DeepCCS[M+Na]+143.96430932474
AllCCS[M+H]+141.432859911
AllCCS[M+H-H2O]+137.532859911
AllCCS[M+NH4]+145.132859911
AllCCS[M+Na]+146.232859911
AllCCS[M-H]-138.232859911
AllCCS[M+Na-2H]-139.332859911
AllCCS[M+HCOO]-140.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1-PhenylbiguanideNC(N)=NC(N)=NC1=CC=CC=C13140.5Standard polar33892256
1-PhenylbiguanideNC(N)=NC(N)=NC1=CC=CC=C11771.2Standard non polar33892256
1-PhenylbiguanideNC(N)=NC(N)=NC1=CC=CC=C12126.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
1-Phenylbiguanide,1TMS,isomer #1C[Si](C)(C)NC(N)=NC(N)=NC1=CC=CC=C12144.3Semi standard non polar33892256
1-Phenylbiguanide,1TMS,isomer #1C[Si](C)(C)NC(N)=NC(N)=NC1=CC=CC=C11996.0Standard non polar33892256
1-Phenylbiguanide,1TMS,isomer #1C[Si](C)(C)NC(N)=NC(N)=NC1=CC=CC=C13563.3Standard polar33892256
1-Phenylbiguanide,1TMS,isomer #2C[Si](C)(C)NC(N=C(N)N)=NC1=CC=CC=C12108.0Semi standard non polar33892256
1-Phenylbiguanide,1TMS,isomer #2C[Si](C)(C)NC(N=C(N)N)=NC1=CC=CC=C12007.9Standard non polar33892256
1-Phenylbiguanide,1TMS,isomer #2C[Si](C)(C)NC(N=C(N)N)=NC1=CC=CC=C13575.4Standard polar33892256
1-Phenylbiguanide,2TMS,isomer #1C[Si](C)(C)NC(=NC(N)=NC1=CC=CC=C1)N[Si](C)(C)C2224.4Semi standard non polar33892256
1-Phenylbiguanide,2TMS,isomer #1C[Si](C)(C)NC(=NC(N)=NC1=CC=CC=C1)N[Si](C)(C)C1912.0Standard non polar33892256
1-Phenylbiguanide,2TMS,isomer #1C[Si](C)(C)NC(=NC(N)=NC1=CC=CC=C1)N[Si](C)(C)C3484.7Standard polar33892256
1-Phenylbiguanide,2TMS,isomer #2C[Si](C)(C)NC(N)=NC(=NC1=CC=CC=C1)N[Si](C)(C)C2172.3Semi standard non polar33892256
1-Phenylbiguanide,2TMS,isomer #2C[Si](C)(C)NC(N)=NC(=NC1=CC=CC=C1)N[Si](C)(C)C2014.8Standard non polar33892256
1-Phenylbiguanide,2TMS,isomer #2C[Si](C)(C)NC(N)=NC(=NC1=CC=CC=C1)N[Si](C)(C)C3390.4Standard polar33892256
1-Phenylbiguanide,2TMS,isomer #3C[Si](C)(C)N(C(N)=NC(N)=NC1=CC=CC=C1)[Si](C)(C)C2156.3Semi standard non polar33892256
1-Phenylbiguanide,2TMS,isomer #3C[Si](C)(C)N(C(N)=NC(N)=NC1=CC=CC=C1)[Si](C)(C)C2095.1Standard non polar33892256
1-Phenylbiguanide,2TMS,isomer #3C[Si](C)(C)N(C(N)=NC(N)=NC1=CC=CC=C1)[Si](C)(C)C3565.3Standard polar33892256
1-Phenylbiguanide,2TMS,isomer #4C[Si](C)(C)N(C(N=C(N)N)=NC1=CC=CC=C1)[Si](C)(C)C2154.7Semi standard non polar33892256
1-Phenylbiguanide,2TMS,isomer #4C[Si](C)(C)N(C(N=C(N)N)=NC1=CC=CC=C1)[Si](C)(C)C2125.7Standard non polar33892256
1-Phenylbiguanide,2TMS,isomer #4C[Si](C)(C)N(C(N=C(N)N)=NC1=CC=CC=C1)[Si](C)(C)C3556.6Standard polar33892256
1-Phenylbiguanide,3TMS,isomer #1C[Si](C)(C)NC(=NC1=CC=CC=C1)N=C(N[Si](C)(C)C)N[Si](C)(C)C2290.9Semi standard non polar33892256
1-Phenylbiguanide,3TMS,isomer #1C[Si](C)(C)NC(=NC1=CC=CC=C1)N=C(N[Si](C)(C)C)N[Si](C)(C)C1951.9Standard non polar33892256
1-Phenylbiguanide,3TMS,isomer #1C[Si](C)(C)NC(=NC1=CC=CC=C1)N=C(N[Si](C)(C)C)N[Si](C)(C)C3250.4Standard polar33892256
1-Phenylbiguanide,3TMS,isomer #2C[Si](C)(C)NC(=NC(N)=NC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C2163.2Semi standard non polar33892256
1-Phenylbiguanide,3TMS,isomer #2C[Si](C)(C)NC(=NC(N)=NC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C2074.3Standard non polar33892256
1-Phenylbiguanide,3TMS,isomer #2C[Si](C)(C)NC(=NC(N)=NC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C3318.0Standard polar33892256
1-Phenylbiguanide,3TMS,isomer #3C[Si](C)(C)NC(=NC1=CC=CC=C1)N=C(N)N([Si](C)(C)C)[Si](C)(C)C2209.2Semi standard non polar33892256
1-Phenylbiguanide,3TMS,isomer #3C[Si](C)(C)NC(=NC1=CC=CC=C1)N=C(N)N([Si](C)(C)C)[Si](C)(C)C2105.1Standard non polar33892256
1-Phenylbiguanide,3TMS,isomer #3C[Si](C)(C)NC(=NC1=CC=CC=C1)N=C(N)N([Si](C)(C)C)[Si](C)(C)C3294.0Standard polar33892256
1-Phenylbiguanide,3TMS,isomer #4C[Si](C)(C)NC(N)=NC(=NC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C2205.8Semi standard non polar33892256
1-Phenylbiguanide,3TMS,isomer #4C[Si](C)(C)NC(N)=NC(=NC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C2097.5Standard non polar33892256
1-Phenylbiguanide,3TMS,isomer #4C[Si](C)(C)NC(N)=NC(=NC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C3306.4Standard polar33892256
1-Phenylbiguanide,4TMS,isomer #1C[Si](C)(C)NC(=NC(=NC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C2319.6Semi standard non polar33892256
1-Phenylbiguanide,4TMS,isomer #1C[Si](C)(C)NC(=NC(=NC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C2014.8Standard non polar33892256
1-Phenylbiguanide,4TMS,isomer #1C[Si](C)(C)NC(=NC(=NC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C3065.1Standard polar33892256
1-Phenylbiguanide,4TMS,isomer #2C[Si](C)(C)NC(=NC1=CC=CC=C1)N=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2228.9Semi standard non polar33892256
1-Phenylbiguanide,4TMS,isomer #2C[Si](C)(C)NC(=NC1=CC=CC=C1)N=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2083.9Standard non polar33892256
1-Phenylbiguanide,4TMS,isomer #2C[Si](C)(C)NC(=NC1=CC=CC=C1)N=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C3007.3Standard polar33892256
1-Phenylbiguanide,4TMS,isomer #3C[Si](C)(C)N(C(=NC(N)=NC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2256.9Semi standard non polar33892256
1-Phenylbiguanide,4TMS,isomer #3C[Si](C)(C)N(C(=NC(N)=NC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2257.2Standard non polar33892256
1-Phenylbiguanide,4TMS,isomer #3C[Si](C)(C)N(C(=NC(N)=NC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3152.4Standard polar33892256
1-Phenylbiguanide,4TMS,isomer #4C[Si](C)(C)N(C(N)=NC(=NC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2345.7Semi standard non polar33892256
1-Phenylbiguanide,4TMS,isomer #4C[Si](C)(C)N(C(N)=NC(=NC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2158.1Standard non polar33892256
1-Phenylbiguanide,4TMS,isomer #4C[Si](C)(C)N(C(N)=NC(=NC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3227.8Standard polar33892256
1-Phenylbiguanide,5TMS,isomer #1C[Si](C)(C)NC(=NC(=NC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2352.1Semi standard non polar33892256
1-Phenylbiguanide,5TMS,isomer #1C[Si](C)(C)NC(=NC(=NC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2130.3Standard non polar33892256
1-Phenylbiguanide,5TMS,isomer #1C[Si](C)(C)NC(=NC(=NC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2856.7Standard polar33892256
1-Phenylbiguanide,5TMS,isomer #2C[Si](C)(C)NC(=NC1=CC=CC=C1)N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2288.3Semi standard non polar33892256
1-Phenylbiguanide,5TMS,isomer #2C[Si](C)(C)NC(=NC1=CC=CC=C1)N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2239.8Standard non polar33892256
1-Phenylbiguanide,5TMS,isomer #2C[Si](C)(C)NC(=NC1=CC=CC=C1)N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2769.0Standard polar33892256
1-Phenylbiguanide,6TMS,isomer #1C[Si](C)(C)N(C(=NC1=CC=CC=C1)N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2449.6Semi standard non polar33892256
1-Phenylbiguanide,6TMS,isomer #1C[Si](C)(C)N(C(=NC1=CC=CC=C1)N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2279.2Standard non polar33892256
1-Phenylbiguanide,6TMS,isomer #1C[Si](C)(C)N(C(=NC1=CC=CC=C1)N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2622.4Standard polar33892256
1-Phenylbiguanide,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(N)=NC(N)=NC1=CC=CC=C12333.6Semi standard non polar33892256
1-Phenylbiguanide,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(N)=NC(N)=NC1=CC=CC=C12132.7Standard non polar33892256
1-Phenylbiguanide,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(N)=NC(N)=NC1=CC=CC=C13670.6Standard polar33892256
1-Phenylbiguanide,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(N=C(N)N)=NC1=CC=CC=C12284.6Semi standard non polar33892256
1-Phenylbiguanide,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(N=C(N)N)=NC1=CC=CC=C12138.9Standard non polar33892256
1-Phenylbiguanide,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(N=C(N)N)=NC1=CC=CC=C13653.2Standard polar33892256
1-Phenylbiguanide,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=NC(N)=NC1=CC=CC=C1)N[Si](C)(C)C(C)(C)C2546.5Semi standard non polar33892256
1-Phenylbiguanide,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=NC(N)=NC1=CC=CC=C1)N[Si](C)(C)C(C)(C)C2265.2Standard non polar33892256
1-Phenylbiguanide,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=NC(N)=NC1=CC=CC=C1)N[Si](C)(C)C(C)(C)C3502.5Standard polar33892256
1-Phenylbiguanide,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(N)=NC(=NC1=CC=CC=C1)N[Si](C)(C)C(C)(C)C2509.1Semi standard non polar33892256
1-Phenylbiguanide,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(N)=NC(=NC1=CC=CC=C1)N[Si](C)(C)C(C)(C)C2333.9Standard non polar33892256
1-Phenylbiguanide,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(N)=NC(=NC1=CC=CC=C1)N[Si](C)(C)C(C)(C)C3477.7Standard polar33892256
1-Phenylbiguanide,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(C(N)=NC(N)=NC1=CC=CC=C1)[Si](C)(C)C(C)(C)C2523.4Semi standard non polar33892256
1-Phenylbiguanide,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(C(N)=NC(N)=NC1=CC=CC=C1)[Si](C)(C)C(C)(C)C2446.0Standard non polar33892256
1-Phenylbiguanide,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(C(N)=NC(N)=NC1=CC=CC=C1)[Si](C)(C)C(C)(C)C3662.8Standard polar33892256
1-Phenylbiguanide,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(C(N=C(N)N)=NC1=CC=CC=C1)[Si](C)(C)C(C)(C)C2538.4Semi standard non polar33892256
1-Phenylbiguanide,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(C(N=C(N)N)=NC1=CC=CC=C1)[Si](C)(C)C(C)(C)C2481.3Standard non polar33892256
1-Phenylbiguanide,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(C(N=C(N)N)=NC1=CC=CC=C1)[Si](C)(C)C(C)(C)C3595.4Standard polar33892256
1-Phenylbiguanide,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=NC1=CC=CC=C1)N=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C2780.7Semi standard non polar33892256
1-Phenylbiguanide,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=NC1=CC=CC=C1)N=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C2421.5Standard non polar33892256
1-Phenylbiguanide,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=NC1=CC=CC=C1)N=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C3309.9Standard polar33892256
1-Phenylbiguanide,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(=NC(N)=NC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2736.0Semi standard non polar33892256
1-Phenylbiguanide,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(=NC(N)=NC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2624.6Standard non polar33892256
1-Phenylbiguanide,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(=NC(N)=NC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3428.2Standard polar33892256
1-Phenylbiguanide,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(=NC1=CC=CC=C1)N=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2749.4Semi standard non polar33892256
1-Phenylbiguanide,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(=NC1=CC=CC=C1)N=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2613.5Standard non polar33892256
1-Phenylbiguanide,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(=NC1=CC=CC=C1)N=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3456.0Standard polar33892256
1-Phenylbiguanide,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC(N)=NC(=NC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2762.8Semi standard non polar33892256
1-Phenylbiguanide,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC(N)=NC(=NC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2632.1Standard non polar33892256
1-Phenylbiguanide,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC(N)=NC(=NC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3449.8Standard polar33892256
1-Phenylbiguanide,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=NC(=NC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C3034.4Semi standard non polar33892256
1-Phenylbiguanide,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=NC(=NC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C2713.1Standard non polar33892256
1-Phenylbiguanide,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=NC(=NC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C3226.9Standard polar33892256
1-Phenylbiguanide,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(=NC1=CC=CC=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)C2959.5Semi standard non polar33892256
1-Phenylbiguanide,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(=NC1=CC=CC=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)C2756.3Standard non polar33892256
1-Phenylbiguanide,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(=NC1=CC=CC=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)C3204.0Standard polar33892256
1-Phenylbiguanide,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(C(=NC(N)=NC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2991.5Semi standard non polar33892256
1-Phenylbiguanide,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(C(=NC(N)=NC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2932.5Standard non polar33892256
1-Phenylbiguanide,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(C(=NC(N)=NC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3359.1Standard polar33892256
1-Phenylbiguanide,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(C(N)=NC(=NC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3033.3Semi standard non polar33892256
1-Phenylbiguanide,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(C(N)=NC(=NC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2892.5Standard non polar33892256
1-Phenylbiguanide,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(C(N)=NC(=NC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3462.5Standard polar33892256
1-Phenylbiguanide,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=NC(=NC1=CC=CC=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)C3233.9Semi standard non polar33892256
1-Phenylbiguanide,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=NC(=NC1=CC=CC=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)C3051.2Standard non polar33892256
1-Phenylbiguanide,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=NC(=NC1=CC=CC=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)C3123.5Standard polar33892256
1-Phenylbiguanide,5TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(=NC1=CC=CC=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)C3205.9Semi standard non polar33892256
1-Phenylbiguanide,5TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(=NC1=CC=CC=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)C3076.4Standard non polar33892256
1-Phenylbiguanide,5TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(=NC1=CC=CC=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)C3093.9Standard polar33892256
1-Phenylbiguanide,6TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C(=NC1=CC=CC=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)C3502.5Semi standard non polar33892256
1-Phenylbiguanide,6TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C(=NC1=CC=CC=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)C3348.2Standard non polar33892256
1-Phenylbiguanide,6TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C(=NC1=CC=CC=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)C3026.3Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1-Phenylbiguanide GC-MS (Non-derivatized) - 70eV, Positivesplash10-014l-8900000000-03a28680bce46d05cdb12021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Phenylbiguanide GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-25Wishart 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 ID4616
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID75377
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 ]