Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 22:12:22 UTC

Update Date

2021-09-26 23:17:07 UTC

HMDB ID

HMDB0259540

Secondary Accession Numbers

None

Metabolite Identification

Common Name

p-Hydroxyphenylethylbiguanide

Description

p-Hydroxyphenylethylbiguanide, also known as 4-hydroxyphenformin, belongs to the class of organic compounds known as biguanides. These are organic compounds containing two N-linked guanidines. Based on a literature review very few articles have been published on p-Hydroxyphenylethylbiguanide. This compound has been identified in human blood as reported by (PMID: 31557052 ). P-hydroxyphenylethylbiguanide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically p-Hydroxyphenylethylbiguanide is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0259540
     RDKit          3D
p-Hydroxyphenylethylbiguanide
 31 31  0  0  0  0  0  0  0  0999 V2000
    4.3857    0.5250   -1.4113 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6535    0.5210   -0.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3170    0.8228    1.0187 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4008    0.2383   -0.2489 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5527    0.1960    0.8714 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    1.0888    1.9377 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5891   -0.6292    0.9292 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3824   -1.5272   -0.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4432   -0.8876   -1.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7768   -0.4995   -0.7526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8475   -1.3695   -0.7939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0631   -0.9837   -0.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2864    0.2601    0.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5478    0.5829    0.7350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2177    1.1470    0.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9933    0.7457   -0.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4306    0.6921   -1.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9463    0.3668   -2.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8755    0.1596    1.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2227    1.8080    1.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4581    2.0772    1.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3278    0.7335    2.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3329   -1.8607   -0.6489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1547   -2.4135    0.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5664   -1.6503   -2.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1019   -0.0333   -1.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6635   -2.3527   -1.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8692   -1.7188   -0.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7755    0.3825    1.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3819    2.1268    0.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1784    1.4519   -0.1524 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  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 10  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  3 20  1  0
  6 21  1  0
  6 22  1  0
  8 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
 11 27  1  0
 12 28  1  0
 14 29  1  0
 15 30  1  0
 16 31  1  0
M  END

  Mrv1652309122100122D          

 16 16  0  0  0  0            999 V2000
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 N   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
    0.7145   -1.2375    0.0000 O   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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  4  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  3 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259540

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(N)=NC(N)=NCCC1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H15N5O/c11-9(12)15-10(13)14-6-5-7-1-3-8(16)4-2-7/h1-4,16H,5-6H2,(H6,11,12,13,14,15)

> <INCHI_KEY>
PQASMWYEXAKHKQ-UHFFFAOYSA-N

> <FORMULA>
C10H15N5O

> <MOLECULAR_WEIGHT>
221.264

> <EXACT_MASS>
221.127660123

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
23.53307622254553

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(diaminomethylidene)-N''-[2-(4-hydroxyphenyl)ethyl]guanidine

> <ALOGPS_LOGP>
0.14

> <JCHEM_LOGP>
-0.2401594738533035

> <ALOGPS_LOGS>
-2.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
19.416738792190937

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.198429557565959

> <JCHEM_PKA_STRONGEST_BASIC>
11.344506424636617

> <JCHEM_POLAR_SURFACE_AREA>
123.00999999999999

> <JCHEM_REFRACTIVITY>
62.110899999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.70e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(diaminomethylidene)-N''-[2-(4-hydroxyphenyl)ethyl]guanidine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259540
     RDKit          3D
p-Hydroxyphenylethylbiguanide
 31 31  0  0  0  0  0  0  0  0999 V2000
    4.3857    0.5250   -1.4113 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6535    0.5210   -0.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3170    0.8228    1.0187 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4008    0.2383   -0.2489 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5527    0.1960    0.8714 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    1.0888    1.9377 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5891   -0.6292    0.9292 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3824   -1.5272   -0.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4432   -0.8876   -1.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7768   -0.4995   -0.7526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8475   -1.3695   -0.7939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0631   -0.9837   -0.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2864    0.2601    0.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5478    0.5829    0.7350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2177    1.1470    0.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9933    0.7457   -0.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4306    0.6921   -1.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9463    0.3668   -2.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8755    0.1596    1.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2227    1.8080    1.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4581    2.0772    1.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3278    0.7335    2.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3329   -1.8607   -0.6489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1547   -2.4135    0.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5664   -1.6503   -2.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1019   -0.0333   -1.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6635   -2.3527   -1.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8692   -1.7188   -0.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7755    0.3825    1.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3819    2.1268    0.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1784    1.4519   -0.1524 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  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 10  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  3 20  1  0
  6 21  1  0
  6 22  1  0
  8 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
 11 27  1  0
 12 28  1  0
 14 29  1  0
 15 30  1  0
 16 31  1  0
M  END

HEADER    PROTEIN                                 12-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-21         0                                  
HETATM    1  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.000   4.620   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      -0.000   6.160   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       2.667   6.160   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0       1.334   8.470   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       2.667  10.780   0.000  0.00  0.00           N+0
HETATM   15  N   UNK     0       4.001   8.470   0.000  0.00  0.00           N+0
HETATM   16  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   16                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16    3                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END

COMPND    HMDB0259540
HETATM    1  N1  UNL     1       4.386   0.525  -1.411  1.00  0.00           N  
HETATM    2  C1  UNL     1       3.654   0.521  -0.192  1.00  0.00           C  
HETATM    3  N2  UNL     1       4.317   0.823   1.019  1.00  0.00           N  
HETATM    4  N3  UNL     1       2.401   0.238  -0.249  1.00  0.00           N  
HETATM    5  C2  UNL     1       1.553   0.196   0.871  1.00  0.00           C  
HETATM    6  N4  UNL     1       1.788   1.089   1.938  1.00  0.00           N  
HETATM    7  N5  UNL     1       0.589  -0.629   0.929  1.00  0.00           N  
HETATM    8  C3  UNL     1       0.382  -1.527  -0.185  1.00  0.00           C  
HETATM    9  C4  UNL     1      -0.443  -0.888  -1.281  1.00  0.00           C  
HETATM   10  C5  UNL     1      -1.777  -0.500  -0.753  1.00  0.00           C  
HETATM   11  C6  UNL     1      -2.848  -1.370  -0.794  1.00  0.00           C  
HETATM   12  C7  UNL     1      -4.063  -0.984  -0.300  1.00  0.00           C  
HETATM   13  C8  UNL     1      -4.286   0.260   0.253  1.00  0.00           C  
HETATM   14  O1  UNL     1      -5.548   0.583   0.735  1.00  0.00           O  
HETATM   15  C9  UNL     1      -3.218   1.147   0.301  1.00  0.00           C  
HETATM   16  C10 UNL     1      -1.993   0.746  -0.201  1.00  0.00           C  
HETATM   17  H1  UNL     1       5.431   0.692  -1.434  1.00  0.00           H  
HETATM   18  H2  UNL     1       3.946   0.367  -2.337  1.00  0.00           H  
HETATM   19  H3  UNL     1       4.876   0.160   1.567  1.00  0.00           H  
HETATM   20  H4  UNL     1       4.223   1.808   1.375  1.00  0.00           H  
HETATM   21  H5  UNL     1       1.458   2.077   1.955  1.00  0.00           H  
HETATM   22  H6  UNL     1       2.328   0.733   2.762  1.00  0.00           H  
HETATM   23  H7  UNL     1       1.333  -1.861  -0.649  1.00  0.00           H  
HETATM   24  H8  UNL     1      -0.155  -2.413   0.216  1.00  0.00           H  
HETATM   25  H9  UNL     1      -0.566  -1.650  -2.072  1.00  0.00           H  
HETATM   26  H10 UNL     1       0.102  -0.033  -1.702  1.00  0.00           H  
HETATM   27  H11 UNL     1      -2.664  -2.353  -1.233  1.00  0.00           H  
HETATM   28  H12 UNL     1      -4.869  -1.719  -0.363  1.00  0.00           H  
HETATM   29  H13 UNL     1      -5.776   0.383   1.712  1.00  0.00           H  
HETATM   30  H14 UNL     1      -3.382   2.127   0.734  1.00  0.00           H  
HETATM   31  H15 UNL     1      -1.178   1.452  -0.152  1.00  0.00           H  
CONECT    1    2   17   18
CONECT    2    3    4    4
CONECT    3   19   20
CONECT    4    5
CONECT    5    6    7    7
CONECT    6   21   22
CONECT    7    8
CONECT    8    9   23   24
CONECT    9   10   25   26
CONECT   10   11   11   16
CONECT   11   12   27
CONECT   12   13   13   28
CONECT   13   14   15
CONECT   14   29
CONECT   15   16   16   30
CONECT   16   31
END

HMDB0259540
     RDKit          3D
p-Hydroxyphenylethylbiguanide
 31 31  0  0  0  0  0  0  0  0999 V2000
    4.3857    0.5250   -1.4113 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6535    0.5210   -0.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3170    0.8228    1.0187 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4008    0.2383   -0.2489 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5527    0.1960    0.8714 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    1.0888    1.9377 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5891   -0.6292    0.9292 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3824   -1.5272   -0.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4432   -0.8876   -1.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7768   -0.4995   -0.7526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8475   -1.3695   -0.7939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0631   -0.9837   -0.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2864    0.2601    0.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5478    0.5829    0.7350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2177    1.1470    0.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9933    0.7457   -0.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4306    0.6921   -1.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9463    0.3668   -2.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8755    0.1596    1.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2227    1.8080    1.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4581    2.0772    1.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3278    0.7335    2.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3329   -1.8607   -0.6489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1547   -2.4135    0.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5664   -1.6503   -2.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1019   -0.0333   -1.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6635   -2.3527   -1.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8692   -1.7188   -0.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7755    0.3825    1.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3819    2.1268    0.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1784    1.4519   -0.1524 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  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 10  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  3 20  1  0
  6 21  1  0
  6 22  1  0
  8 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
 11 27  1  0
 12 28  1  0
 14 29  1  0
 15 30  1  0
 16 31  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
4-Hydroxyphenformin monohydrochloride	HMDB
4-Hydroxyphenformin	HMDB
4-Hydroxyphenformin dihydrochloride	HMDB
4-Hydroxyphenformin hydrochloride	HMDB

Chemical Formula

C₁₀H₁₅N₅O

Average Molecular Weight

221.264

Monoisotopic Molecular Weight

221.127660123

IUPAC Name

N-(diaminomethylidene)-N''-[2-(4-hydroxyphenyl)ethyl]guanidine

Traditional Name

N-(diaminomethylidene)-N''-[2-(4-hydroxyphenyl)ethyl]guanidine

CAS Registry Number

Not Available

SMILES

NC(N)=NC(N)=NCCC1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C10H15N5O/c11-9(12)15-10(13)14-6-5-7-1-3-8(16)4-2-7/h1-4,16H,5-6H2,(H6,11,12,13,14,15)

InChI Key

PQASMWYEXAKHKQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as biguanides. These are organic compounds containing two N-linked guanidines.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Guanidines

Direct Parent

Biguanides

Alternative Parents

Substituents

1-hydroxy-2-unsubstituted benzenoid
Phenol
Biguanide
Benzenoid
Monocyclic benzene moiety
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Imine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.14	ALOGPS
logP	-0.24	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	10.2	ChemAxon
pKa (Strongest Basic)	11.34	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	123.01 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	62.11 m³·mol⁻¹	ChemAxon
Polarizability	23.53 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	147.622	30932474
DeepCCS	[M-H]-	145.236	30932474
DeepCCS	[M-2H]-	179.077	30932474
DeepCCS	[M+Na]+	153.809	30932474
AllCCS	[M+H]+	150.1	32859911
AllCCS	[M+H-H2O]+	146.6	32859911
AllCCS	[M+NH4]+	153.4	32859911
AllCCS	[M+Na]+	154.4	32859911
AllCCS	[M-H]-	152.0	32859911
AllCCS	[M+Na-2H]-	152.5	32859911
AllCCS	[M+HCOO]-	153.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
p-Hydroxyphenylethylbiguanide	NC(N)=NC(N)=NCCC1=CC=C(O)C=C1	3532.1	Standard polar	33892256
p-Hydroxyphenylethylbiguanide	NC(N)=NC(N)=NCCC1=CC=C(O)C=C1	1875.0	Standard non polar	33892256
p-Hydroxyphenylethylbiguanide	NC(N)=NC(N)=NCCC1=CC=C(O)C=C1	2730.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
p-Hydroxyphenylethylbiguanide,2TMS,isomer #1	C[Si](C)(C)NC(N=C(N)N)=NCCC1=CC=C(O[Si](C)(C)C)C=C1	2521.2	Semi standard non polar	33892256
p-Hydroxyphenylethylbiguanide,2TMS,isomer #1	C[Si](C)(C)NC(N=C(N)N)=NCCC1=CC=C(O[Si](C)(C)C)C=C1	2271.6	Standard non polar	33892256
p-Hydroxyphenylethylbiguanide,2TMS,isomer #1	C[Si](C)(C)NC(N=C(N)N)=NCCC1=CC=C(O[Si](C)(C)C)C=C1	4098.9	Standard polar	33892256
p-Hydroxyphenylethylbiguanide,2TMS,isomer #2	C[Si](C)(C)NC(N)=NC(N)=NCCC1=CC=C(O[Si](C)(C)C)C=C1	2540.1	Semi standard non polar	33892256
p-Hydroxyphenylethylbiguanide,2TMS,isomer #2	C[Si](C)(C)NC(N)=NC(N)=NCCC1=CC=C(O[Si](C)(C)C)C=C1	2233.4	Standard non polar	33892256
p-Hydroxyphenylethylbiguanide,2TMS,isomer #2	C[Si](C)(C)NC(N)=NC(N)=NCCC1=CC=C(O[Si](C)(C)C)C=C1	4180.6	Standard polar	33892256
p-Hydroxyphenylethylbiguanide,2TMS,isomer #3	C[Si](C)(C)NC(=NC(N)=NCCC1=CC=C(O)C=C1)N[Si](C)(C)C	2655.2	Semi standard non polar	33892256
p-Hydroxyphenylethylbiguanide,2TMS,isomer #3	C[Si](C)(C)NC(=NC(N)=NCCC1=CC=C(O)C=C1)N[Si](C)(C)C	2260.8	Standard non polar	33892256
p-Hydroxyphenylethylbiguanide,2TMS,isomer #3	C[Si](C)(C)NC(=NC(N)=NCCC1=CC=C(O)C=C1)N[Si](C)(C)C	4545.6	Standard polar	33892256
p-Hydroxyphenylethylbiguanide,2TMS,isomer #4	C[Si](C)(C)NC(N)=NC(=NCCC1=CC=C(O)C=C1)N[Si](C)(C)C	2602.3	Semi standard non polar	33892256
p-Hydroxyphenylethylbiguanide,2TMS,isomer #4	C[Si](C)(C)NC(N)=NC(=NCCC1=CC=C(O)C=C1)N[Si](C)(C)C	2340.5	Standard non polar	33892256
p-Hydroxyphenylethylbiguanide,2TMS,isomer #4	C[Si](C)(C)NC(N)=NC(=NCCC1=CC=C(O)C=C1)N[Si](C)(C)C	4387.1	Standard polar	33892256
p-Hydroxyphenylethylbiguanide,2TMS,isomer #5	C[Si](C)(C)N(C(N)=NC(N)=NCCC1=CC=C(O)C=C1)[Si](C)(C)C	2670.4	Semi standard non polar	33892256
p-Hydroxyphenylethylbiguanide,2TMS,isomer #5	C[Si](C)(C)N(C(N)=NC(N)=NCCC1=CC=C(O)C=C1)[Si](C)(C)C	2464.7	Standard non polar	33892256
p-Hydroxyphenylethylbiguanide,2TMS,isomer #5	C[Si](C)(C)N(C(N)=NC(N)=NCCC1=CC=C(O)C=C1)[Si](C)(C)C	4564.3	Standard polar	33892256
p-Hydroxyphenylethylbiguanide,2TMS,isomer #6	C[Si](C)(C)N(C(N=C(N)N)=NCCC1=CC=C(O)C=C1)[Si](C)(C)C	2614.8	Semi standard non polar	33892256
p-Hydroxyphenylethylbiguanide,2TMS,isomer #6	C[Si](C)(C)N(C(N=C(N)N)=NCCC1=CC=C(O)C=C1)[Si](C)(C)C	2439.2	Standard non polar	33892256
p-Hydroxyphenylethylbiguanide,2TMS,isomer #6	C[Si](C)(C)N(C(N=C(N)N)=NCCC1=CC=C(O)C=C1)[Si](C)(C)C	4467.2	Standard polar	33892256
p-Hydroxyphenylethylbiguanide,3TMS,isomer #1	C[Si](C)(C)NC(N)=NC(=NCCC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C	2620.6	Semi standard non polar	33892256
p-Hydroxyphenylethylbiguanide,3TMS,isomer #1	C[Si](C)(C)NC(N)=NC(=NCCC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C	2257.4	Standard non polar	33892256
p-Hydroxyphenylethylbiguanide,3TMS,isomer #1	C[Si](C)(C)NC(N)=NC(=NCCC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C	3891.7	Standard polar	33892256
p-Hydroxyphenylethylbiguanide,3TMS,isomer #2	C[Si](C)(C)OC1=CC=C(CCN=C(N=C(N)N)N([Si](C)(C)C)[Si](C)(C)C)C=C1	2585.4	Semi standard non polar	33892256
p-Hydroxyphenylethylbiguanide,3TMS,isomer #2	C[Si](C)(C)OC1=CC=C(CCN=C(N=C(N)N)N([Si](C)(C)C)[Si](C)(C)C)C=C1	2387.4	Standard non polar	33892256
p-Hydroxyphenylethylbiguanide,3TMS,isomer #2	C[Si](C)(C)OC1=CC=C(CCN=C(N=C(N)N)N([Si](C)(C)C)[Si](C)(C)C)C=C1	3937.5	Standard polar	33892256
p-Hydroxyphenylethylbiguanide,3TMS,isomer #3	C[Si](C)(C)NC(=NC(N)=NCCC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C	2662.3	Semi standard non polar	33892256
p-Hydroxyphenylethylbiguanide,3TMS,isomer #3	C[Si](C)(C)NC(=NC(N)=NCCC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C	2133.4	Standard non polar	33892256
p-Hydroxyphenylethylbiguanide,3TMS,isomer #3	C[Si](C)(C)NC(=NC(N)=NCCC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C	4009.5	Standard polar	33892256
p-Hydroxyphenylethylbiguanide,3TMS,isomer #4	C[Si](C)(C)OC1=CC=C(CCN=C(N)N=C(N)N([Si](C)(C)C)[Si](C)(C)C)C=C1	2613.9	Semi standard non polar	33892256
p-Hydroxyphenylethylbiguanide,3TMS,isomer #4	C[Si](C)(C)OC1=CC=C(CCN=C(N)N=C(N)N([Si](C)(C)C)[Si](C)(C)C)C=C1	2357.3	Standard non polar	33892256
p-Hydroxyphenylethylbiguanide,3TMS,isomer #4	C[Si](C)(C)OC1=CC=C(CCN=C(N)N=C(N)N([Si](C)(C)C)[Si](C)(C)C)C=C1	4132.9	Standard polar	33892256
p-Hydroxyphenylethylbiguanide,3TMS,isomer #5	C[Si](C)(C)NC(=NCCC1=CC=C(O)C=C1)N=C(N[Si](C)(C)C)N[Si](C)(C)C	2733.4	Semi standard non polar	33892256
p-Hydroxyphenylethylbiguanide,3TMS,isomer #5	C[Si](C)(C)NC(=NCCC1=CC=C(O)C=C1)N=C(N[Si](C)(C)C)N[Si](C)(C)C	2290.0	Standard non polar	33892256
p-Hydroxyphenylethylbiguanide,3TMS,isomer #5	C[Si](C)(C)NC(=NCCC1=CC=C(O)C=C1)N=C(N[Si](C)(C)C)N[Si](C)(C)C	4209.7	Standard polar	33892256
p-Hydroxyphenylethylbiguanide,3TMS,isomer #6	C[Si](C)(C)NC(=NC(N)=NCCC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C	2670.1	Semi standard non polar	33892256
p-Hydroxyphenylethylbiguanide,3TMS,isomer #6	C[Si](C)(C)NC(=NC(N)=NCCC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C	2448.7	Standard non polar	33892256
p-Hydroxyphenylethylbiguanide,3TMS,isomer #6	C[Si](C)(C)NC(=NC(N)=NCCC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C	4298.2	Standard polar	33892256
p-Hydroxyphenylethylbiguanide,3TMS,isomer #7	C[Si](C)(C)NC(=NCCC1=CC=C(O)C=C1)N=C(N)N([Si](C)(C)C)[Si](C)(C)C	2709.2	Semi standard non polar	33892256
p-Hydroxyphenylethylbiguanide,3TMS,isomer #7	C[Si](C)(C)NC(=NCCC1=CC=C(O)C=C1)N=C(N)N([Si](C)(C)C)[Si](C)(C)C	2483.1	Standard non polar	33892256
p-Hydroxyphenylethylbiguanide,3TMS,isomer #7	C[Si](C)(C)NC(=NCCC1=CC=C(O)C=C1)N=C(N)N([Si](C)(C)C)[Si](C)(C)C	4199.3	Standard polar	33892256
p-Hydroxyphenylethylbiguanide,3TMS,isomer #8	C[Si](C)(C)NC(N)=NC(=NCCC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C	2669.8	Semi standard non polar	33892256
p-Hydroxyphenylethylbiguanide,3TMS,isomer #8	C[Si](C)(C)NC(N)=NC(=NCCC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C	2447.9	Standard non polar	33892256
p-Hydroxyphenylethylbiguanide,3TMS,isomer #8	C[Si](C)(C)NC(N)=NC(=NCCC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C	4133.4	Standard polar	33892256
p-Hydroxyphenylethylbiguanide,4TMS,isomer #1	C[Si](C)(C)NC(=NCCC1=CC=C(O[Si](C)(C)C)C=C1)N=C(N[Si](C)(C)C)N[Si](C)(C)C	2722.0	Semi standard non polar	33892256
p-Hydroxyphenylethylbiguanide,4TMS,isomer #1	C[Si](C)(C)NC(=NCCC1=CC=C(O[Si](C)(C)C)C=C1)N=C(N[Si](C)(C)C)N[Si](C)(C)C	2211.2	Standard non polar	33892256
p-Hydroxyphenylethylbiguanide,4TMS,isomer #1	C[Si](C)(C)NC(=NCCC1=CC=C(O[Si](C)(C)C)C=C1)N=C(N[Si](C)(C)C)N[Si](C)(C)C	3686.9	Standard polar	33892256
p-Hydroxyphenylethylbiguanide,4TMS,isomer #2	C[Si](C)(C)NC(=NCCC1=CC=C(O[Si](C)(C)C)C=C1)N=C(N)N([Si](C)(C)C)[Si](C)(C)C	2681.9	Semi standard non polar	33892256
p-Hydroxyphenylethylbiguanide,4TMS,isomer #2	C[Si](C)(C)NC(=NCCC1=CC=C(O[Si](C)(C)C)C=C1)N=C(N)N([Si](C)(C)C)[Si](C)(C)C	2351.8	Standard non polar	33892256
p-Hydroxyphenylethylbiguanide,4TMS,isomer #2	C[Si](C)(C)NC(=NCCC1=CC=C(O[Si](C)(C)C)C=C1)N=C(N)N([Si](C)(C)C)[Si](C)(C)C	3792.9	Standard polar	33892256
p-Hydroxyphenylethylbiguanide,4TMS,isomer #3	C[Si](C)(C)NC(N)=NC(=NCCC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C	2676.6	Semi standard non polar	33892256
p-Hydroxyphenylethylbiguanide,4TMS,isomer #3	C[Si](C)(C)NC(N)=NC(=NCCC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C	2333.3	Standard non polar	33892256
p-Hydroxyphenylethylbiguanide,4TMS,isomer #3	C[Si](C)(C)NC(N)=NC(=NCCC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C	3709.7	Standard polar	33892256
p-Hydroxyphenylethylbiguanide,4TMS,isomer #4	C[Si](C)(C)NC(=NC(N)=NCCC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C	2646.2	Semi standard non polar	33892256
p-Hydroxyphenylethylbiguanide,4TMS,isomer #4	C[Si](C)(C)NC(=NC(N)=NCCC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C	2323.2	Standard non polar	33892256
p-Hydroxyphenylethylbiguanide,4TMS,isomer #4	C[Si](C)(C)NC(=NC(N)=NCCC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C	3850.3	Standard polar	33892256
p-Hydroxyphenylethylbiguanide,4TMS,isomer #5	C[Si](C)(C)NC(=NC(=NCCC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C	2774.1	Semi standard non polar	33892256
p-Hydroxyphenylethylbiguanide,4TMS,isomer #5	C[Si](C)(C)NC(=NC(=NCCC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C	2368.4	Standard non polar	33892256
p-Hydroxyphenylethylbiguanide,4TMS,isomer #5	C[Si](C)(C)NC(=NC(=NCCC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C	3771.5	Standard polar	33892256
p-Hydroxyphenylethylbiguanide,4TMS,isomer #6	C[Si](C)(C)NC(=NCCC1=CC=C(O)C=C1)N=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2691.2	Semi standard non polar	33892256
p-Hydroxyphenylethylbiguanide,4TMS,isomer #6	C[Si](C)(C)NC(=NCCC1=CC=C(O)C=C1)N=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2479.7	Standard non polar	33892256
p-Hydroxyphenylethylbiguanide,4TMS,isomer #6	C[Si](C)(C)NC(=NCCC1=CC=C(O)C=C1)N=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3836.7	Standard polar	33892256
p-Hydroxyphenylethylbiguanide,4TMS,isomer #7	C[Si](C)(C)N(C(=NC(N)=NCCC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2678.9	Semi standard non polar	33892256
p-Hydroxyphenylethylbiguanide,4TMS,isomer #7	C[Si](C)(C)N(C(=NC(N)=NCCC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2607.5	Standard non polar	33892256
p-Hydroxyphenylethylbiguanide,4TMS,isomer #7	C[Si](C)(C)N(C(=NC(N)=NCCC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4082.0	Standard polar	33892256
p-Hydroxyphenylethylbiguanide,4TMS,isomer #8	C[Si](C)(C)N(C(N)=NC(=NCCC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2714.2	Semi standard non polar	33892256
p-Hydroxyphenylethylbiguanide,4TMS,isomer #8	C[Si](C)(C)N(C(N)=NC(=NCCC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2555.8	Standard non polar	33892256
p-Hydroxyphenylethylbiguanide,4TMS,isomer #8	C[Si](C)(C)N(C(N)=NC(=NCCC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3951.4	Standard polar	33892256
p-Hydroxyphenylethylbiguanide,5TMS,isomer #1	C[Si](C)(C)NC(=NC(=NCCC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C	2770.1	Semi standard non polar	33892256
p-Hydroxyphenylethylbiguanide,5TMS,isomer #1	C[Si](C)(C)NC(=NC(=NCCC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C	2311.4	Standard non polar	33892256
p-Hydroxyphenylethylbiguanide,5TMS,isomer #1	C[Si](C)(C)NC(=NC(=NCCC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C	3380.7	Standard polar	33892256
p-Hydroxyphenylethylbiguanide,5TMS,isomer #2	C[Si](C)(C)NC(=NCCC1=CC=C(O[Si](C)(C)C)C=C1)N=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2705.9	Semi standard non polar	33892256
p-Hydroxyphenylethylbiguanide,5TMS,isomer #2	C[Si](C)(C)NC(=NCCC1=CC=C(O[Si](C)(C)C)C=C1)N=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2369.8	Standard non polar	33892256
p-Hydroxyphenylethylbiguanide,5TMS,isomer #2	C[Si](C)(C)NC(=NCCC1=CC=C(O[Si](C)(C)C)C=C1)N=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3429.4	Standard polar	33892256
p-Hydroxyphenylethylbiguanide,5TMS,isomer #3	C[Si](C)(C)OC1=CC=C(CCN=C(N=C(N)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1	2784.3	Semi standard non polar	33892256
p-Hydroxyphenylethylbiguanide,5TMS,isomer #3	C[Si](C)(C)OC1=CC=C(CCN=C(N=C(N)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1	2415.3	Standard non polar	33892256
p-Hydroxyphenylethylbiguanide,5TMS,isomer #3	C[Si](C)(C)OC1=CC=C(CCN=C(N=C(N)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1	3633.5	Standard polar	33892256
p-Hydroxyphenylethylbiguanide,5TMS,isomer #4	C[Si](C)(C)OC1=CC=C(CCN=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1	2713.8	Semi standard non polar	33892256
p-Hydroxyphenylethylbiguanide,5TMS,isomer #4	C[Si](C)(C)OC1=CC=C(CCN=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1	2471.3	Standard non polar	33892256
p-Hydroxyphenylethylbiguanide,5TMS,isomer #4	C[Si](C)(C)OC1=CC=C(CCN=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1	3690.3	Standard polar	33892256
p-Hydroxyphenylethylbiguanide,5TMS,isomer #5	C[Si](C)(C)NC(=NC(=NCCC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2735.3	Semi standard non polar	33892256
p-Hydroxyphenylethylbiguanide,5TMS,isomer #5	C[Si](C)(C)NC(=NC(=NCCC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2551.8	Standard non polar	33892256
p-Hydroxyphenylethylbiguanide,5TMS,isomer #5	C[Si](C)(C)NC(=NC(=NCCC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3419.3	Standard polar	33892256
p-Hydroxyphenylethylbiguanide,5TMS,isomer #6	C[Si](C)(C)NC(=NCCC1=CC=C(O)C=C1)N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2725.6	Semi standard non polar	33892256
p-Hydroxyphenylethylbiguanide,5TMS,isomer #6	C[Si](C)(C)NC(=NCCC1=CC=C(O)C=C1)N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2619.1	Standard non polar	33892256
p-Hydroxyphenylethylbiguanide,5TMS,isomer #6	C[Si](C)(C)NC(=NCCC1=CC=C(O)C=C1)N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3454.7	Standard polar	33892256
p-Hydroxyphenylethylbiguanide,6TMS,isomer #1	C[Si](C)(C)NC(=NC(=NCCC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2806.1	Semi standard non polar	33892256
p-Hydroxyphenylethylbiguanide,6TMS,isomer #1	C[Si](C)(C)NC(=NC(=NCCC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2454.7	Standard non polar	33892256
p-Hydroxyphenylethylbiguanide,6TMS,isomer #1	C[Si](C)(C)NC(=NC(=NCCC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3121.1	Standard polar	33892256
p-Hydroxyphenylethylbiguanide,6TMS,isomer #2	C[Si](C)(C)NC(=NCCC1=CC=C(O[Si](C)(C)C)C=C1)N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2749.0	Semi standard non polar	33892256
p-Hydroxyphenylethylbiguanide,6TMS,isomer #2	C[Si](C)(C)NC(=NCCC1=CC=C(O[Si](C)(C)C)C=C1)N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2504.7	Standard non polar	33892256
p-Hydroxyphenylethylbiguanide,6TMS,isomer #2	C[Si](C)(C)NC(=NCCC1=CC=C(O[Si](C)(C)C)C=C1)N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3146.5	Standard polar	33892256
p-Hydroxyphenylethylbiguanide,6TMS,isomer #3	C[Si](C)(C)N(C(=NCCC1=CC=C(O)C=C1)N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2862.9	Semi standard non polar	33892256
p-Hydroxyphenylethylbiguanide,6TMS,isomer #3	C[Si](C)(C)N(C(=NCCC1=CC=C(O)C=C1)N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2676.4	Standard non polar	33892256
p-Hydroxyphenylethylbiguanide,6TMS,isomer #3	C[Si](C)(C)N(C(=NCCC1=CC=C(O)C=C1)N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3108.1	Standard polar	33892256
p-Hydroxyphenylethylbiguanide,7TMS,isomer #1	C[Si](C)(C)OC1=CC=C(CCN=C(N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1	2921.1	Semi standard non polar	33892256
p-Hydroxyphenylethylbiguanide,7TMS,isomer #1	C[Si](C)(C)OC1=CC=C(CCN=C(N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1	2582.5	Standard non polar	33892256
p-Hydroxyphenylethylbiguanide,7TMS,isomer #1	C[Si](C)(C)OC1=CC=C(CCN=C(N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1	2864.8	Standard polar	33892256
p-Hydroxyphenylethylbiguanide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(N=C(N)N)=NCCC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	2934.5	Semi standard non polar	33892256
p-Hydroxyphenylethylbiguanide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(N=C(N)N)=NCCC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	2711.3	Standard non polar	33892256
p-Hydroxyphenylethylbiguanide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(N=C(N)N)=NCCC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	4144.8	Standard polar	33892256
p-Hydroxyphenylethylbiguanide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(N)=NC(N)=NCCC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	2955.1	Semi standard non polar	33892256
p-Hydroxyphenylethylbiguanide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(N)=NC(N)=NCCC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	2675.6	Standard non polar	33892256
p-Hydroxyphenylethylbiguanide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(N)=NC(N)=NCCC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	4286.5	Standard polar	33892256
p-Hydroxyphenylethylbiguanide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=NC(N)=NCCC1=CC=C(O)C=C1)N[Si](C)(C)C(C)(C)C	3069.5	Semi standard non polar	33892256
p-Hydroxyphenylethylbiguanide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=NC(N)=NCCC1=CC=C(O)C=C1)N[Si](C)(C)C(C)(C)C	2678.2	Standard non polar	33892256
p-Hydroxyphenylethylbiguanide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=NC(N)=NCCC1=CC=C(O)C=C1)N[Si](C)(C)C(C)(C)C	4413.0	Standard polar	33892256
p-Hydroxyphenylethylbiguanide,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(N)=NC(=NCCC1=CC=C(O)C=C1)N[Si](C)(C)C(C)(C)C	3021.4	Semi standard non polar	33892256
p-Hydroxyphenylethylbiguanide,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(N)=NC(=NCCC1=CC=C(O)C=C1)N[Si](C)(C)C(C)(C)C	2736.4	Standard non polar	33892256
p-Hydroxyphenylethylbiguanide,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(N)=NC(=NCCC1=CC=C(O)C=C1)N[Si](C)(C)C(C)(C)C	4316.6	Standard polar	33892256
p-Hydroxyphenylethylbiguanide,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(N)=NC(N)=NCCC1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C	3008.8	Semi standard non polar	33892256
p-Hydroxyphenylethylbiguanide,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(N)=NC(N)=NCCC1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C	2842.6	Standard non polar	33892256
p-Hydroxyphenylethylbiguanide,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(N)=NC(N)=NCCC1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C	4549.8	Standard polar	33892256
p-Hydroxyphenylethylbiguanide,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(C(N=C(N)N)=NCCC1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C	2959.4	Semi standard non polar	33892256
p-Hydroxyphenylethylbiguanide,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(C(N=C(N)N)=NCCC1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C	2832.8	Standard non polar	33892256
p-Hydroxyphenylethylbiguanide,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(C(N=C(N)N)=NCCC1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C	4385.1	Standard polar	33892256
p-Hydroxyphenylethylbiguanide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(N)=NC(=NCCC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N[Si](C)(C)C(C)(C)C	3226.2	Semi standard non polar	33892256
p-Hydroxyphenylethylbiguanide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(N)=NC(=NCCC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N[Si](C)(C)C(C)(C)C	2794.9	Standard non polar	33892256
p-Hydroxyphenylethylbiguanide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(N)=NC(=NCCC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N[Si](C)(C)C(C)(C)C	4016.4	Standard polar	33892256
p-Hydroxyphenylethylbiguanide,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(CCN=C(N=C(N)N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3190.6	Semi standard non polar	33892256
p-Hydroxyphenylethylbiguanide,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(CCN=C(N=C(N)N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	2948.8	Standard non polar	33892256
p-Hydroxyphenylethylbiguanide,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(CCN=C(N=C(N)N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	4030.2	Standard polar	33892256
p-Hydroxyphenylethylbiguanide,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=NC(N)=NCCC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N[Si](C)(C)C(C)(C)C	3262.2	Semi standard non polar	33892256
p-Hydroxyphenylethylbiguanide,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=NC(N)=NCCC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N[Si](C)(C)C(C)(C)C	2739.5	Standard non polar	33892256
p-Hydroxyphenylethylbiguanide,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=NC(N)=NCCC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N[Si](C)(C)C(C)(C)C	4079.0	Standard polar	33892256
p-Hydroxyphenylethylbiguanide,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(CCN=C(N)N=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3216.8	Semi standard non polar	33892256
p-Hydroxyphenylethylbiguanide,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(CCN=C(N)N=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	2917.6	Standard non polar	33892256
p-Hydroxyphenylethylbiguanide,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(CCN=C(N)N=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	4273.8	Standard polar	33892256
p-Hydroxyphenylethylbiguanide,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(=NCCC1=CC=C(O)C=C1)N=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3335.6	Semi standard non polar	33892256
p-Hydroxyphenylethylbiguanide,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(=NCCC1=CC=C(O)C=C1)N=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	2812.5	Standard non polar	33892256
p-Hydroxyphenylethylbiguanide,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(=NCCC1=CC=C(O)C=C1)N=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	4037.0	Standard polar	33892256
p-Hydroxyphenylethylbiguanide,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(=NC(N)=NCCC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3249.2	Semi standard non polar	33892256
p-Hydroxyphenylethylbiguanide,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(=NC(N)=NCCC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3015.9	Standard non polar	33892256
p-Hydroxyphenylethylbiguanide,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(=NC(N)=NCCC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4237.7	Standard polar	33892256
p-Hydroxyphenylethylbiguanide,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(=NCCC1=CC=C(O)C=C1)N=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3293.7	Semi standard non polar	33892256
p-Hydroxyphenylethylbiguanide,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(=NCCC1=CC=C(O)C=C1)N=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2991.0	Standard non polar	33892256
p-Hydroxyphenylethylbiguanide,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(=NCCC1=CC=C(O)C=C1)N=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4159.0	Standard polar	33892256
p-Hydroxyphenylethylbiguanide,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(N)=NC(=NCCC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3258.3	Semi standard non polar	33892256
p-Hydroxyphenylethylbiguanide,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(N)=NC(=NCCC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2959.3	Standard non polar	33892256
p-Hydroxyphenylethylbiguanide,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(N)=NC(=NCCC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4099.4	Standard polar	33892256
p-Hydroxyphenylethylbiguanide,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=NCCC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3545.0	Semi standard non polar	33892256
p-Hydroxyphenylethylbiguanide,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=NCCC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	2867.1	Standard non polar	33892256
p-Hydroxyphenylethylbiguanide,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=NCCC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3747.8	Standard polar	33892256
p-Hydroxyphenylethylbiguanide,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=NCCC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3504.0	Semi standard non polar	33892256
p-Hydroxyphenylethylbiguanide,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=NCCC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3011.1	Standard non polar	33892256
p-Hydroxyphenylethylbiguanide,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=NCCC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3967.1	Standard polar	33892256
p-Hydroxyphenylethylbiguanide,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(N)=NC(=NCCC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3491.3	Semi standard non polar	33892256
p-Hydroxyphenylethylbiguanide,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(N)=NC(=NCCC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2980.4	Standard non polar	33892256
p-Hydroxyphenylethylbiguanide,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(N)=NC(=NCCC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3880.7	Standard polar	33892256
p-Hydroxyphenylethylbiguanide,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=NC(N)=NCCC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3465.4	Semi standard non polar	33892256
p-Hydroxyphenylethylbiguanide,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=NC(N)=NCCC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3040.6	Standard non polar	33892256
p-Hydroxyphenylethylbiguanide,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=NC(N)=NCCC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3989.1	Standard polar	33892256
p-Hydroxyphenylethylbiguanide,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(=NC(=NCCC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3543.2	Semi standard non polar	33892256
p-Hydroxyphenylethylbiguanide,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(=NC(=NCCC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3017.8	Standard non polar	33892256
p-Hydroxyphenylethylbiguanide,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(=NC(=NCCC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3700.1	Standard polar	33892256
p-Hydroxyphenylethylbiguanide,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(=NCCC1=CC=C(O)C=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)C	3493.9	Semi standard non polar	33892256
p-Hydroxyphenylethylbiguanide,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(=NCCC1=CC=C(O)C=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)C	3117.1	Standard non polar	33892256
p-Hydroxyphenylethylbiguanide,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(=NCCC1=CC=C(O)C=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)C	3757.3	Standard polar	33892256
p-Hydroxyphenylethylbiguanide,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(C(=NC(N)=NCCC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3492.9	Semi standard non polar	33892256
p-Hydroxyphenylethylbiguanide,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(C(=NC(N)=NCCC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3261.6	Standard non polar	33892256
p-Hydroxyphenylethylbiguanide,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(C(=NC(N)=NCCC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4073.7	Standard polar	33892256
p-Hydroxyphenylethylbiguanide,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N(C(N)=NC(=NCCC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3533.2	Semi standard non polar	33892256
p-Hydroxyphenylethylbiguanide,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N(C(N)=NC(=NCCC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3178.6	Standard non polar	33892256
p-Hydroxyphenylethylbiguanide,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N(C(N)=NC(=NCCC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3995.9	Standard polar	33892256
p-Hydroxyphenylethylbiguanide,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=NC(=NCCC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3754.9	Semi standard non polar	33892256
p-Hydroxyphenylethylbiguanide,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=NC(=NCCC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3115.6	Standard non polar	33892256
p-Hydroxyphenylethylbiguanide,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=NC(=NCCC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3557.3	Standard polar	33892256
p-Hydroxyphenylethylbiguanide,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=NCCC1=CC=C(O[Si](C)(C)C(C)(C)C)C=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)C	3698.9	Semi standard non polar	33892256
p-Hydroxyphenylethylbiguanide,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=NCCC1=CC=C(O[Si](C)(C)C(C)(C)C)C=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)C	3178.4	Standard non polar	33892256
p-Hydroxyphenylethylbiguanide,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=NCCC1=CC=C(O[Si](C)(C)C(C)(C)C)C=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)C	3603.2	Standard polar	33892256
p-Hydroxyphenylethylbiguanide,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(CCN=C(N=C(N)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)C=C1	3752.5	Semi standard non polar	33892256
p-Hydroxyphenylethylbiguanide,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(CCN=C(N=C(N)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)C=C1	3224.3	Standard non polar	33892256
p-Hydroxyphenylethylbiguanide,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(CCN=C(N=C(N)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)C=C1	3886.1	Standard polar	33892256
p-Hydroxyphenylethylbiguanide,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(CCN=C(N)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)C=C1	3724.0	Semi standard non polar	33892256
p-Hydroxyphenylethylbiguanide,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(CCN=C(N)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)C=C1	3294.6	Standard non polar	33892256
p-Hydroxyphenylethylbiguanide,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(CCN=C(N)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)C=C1	3903.8	Standard polar	33892256
p-Hydroxyphenylethylbiguanide,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(=NC(=NCCC1=CC=C(O)C=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)C	3732.8	Semi standard non polar	33892256
p-Hydroxyphenylethylbiguanide,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(=NC(=NCCC1=CC=C(O)C=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)C	3315.4	Standard non polar	33892256
p-Hydroxyphenylethylbiguanide,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(=NC(=NCCC1=CC=C(O)C=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)C	3545.8	Standard polar	33892256
p-Hydroxyphenylethylbiguanide,5TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(=NCCC1=CC=C(O)C=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	3735.8	Semi standard non polar	33892256
p-Hydroxyphenylethylbiguanide,5TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(=NCCC1=CC=C(O)C=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	3355.7	Standard non polar	33892256
p-Hydroxyphenylethylbiguanide,5TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(=NCCC1=CC=C(O)C=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	3578.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - p-Hydroxyphenylethylbiguanide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-4900000000-4211b6e91b259e747671	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - p-Hydroxyphenylethylbiguanide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - p-Hydroxyphenylethylbiguanide GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - p-Hydroxyphenylethylbiguanide GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - p-Hydroxyphenylethylbiguanide GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - p-Hydroxyphenylethylbiguanide GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - p-Hydroxyphenylethylbiguanide GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - p-Hydroxyphenylethylbiguanide GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8189345

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10013772

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for p-Hydroxyphenylethylbiguanide (HMDB0259540)

MOL for HMDB0259540 (p-Hydroxyphenylethylbiguanide)

3D MOL for HMDB0259540 (p-Hydroxyphenylethylbiguanide)

3D SDF for HMDB0259540 (p-Hydroxyphenylethylbiguanide)

3D-SDF for HMDB0259540 (p-Hydroxyphenylethylbiguanide)

PDB for HMDB0259540 (p-Hydroxyphenylethylbiguanide)

3D PDB for HMDB0259540 (p-Hydroxyphenylethylbiguanide)

SMILES for HMDB0259540 (p-Hydroxyphenylethylbiguanide)

INCHI for HMDB0259540 (p-Hydroxyphenylethylbiguanide)

Structure for HMDB0259540 (p-Hydroxyphenylethylbiguanide)

3D Structure for HMDB0259540 (p-Hydroxyphenylethylbiguanide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

NMR Spectra