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Showing metabocard for 2-Biphenylol (HMDB0032582)

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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2012-09-11 17:50:37 UTC
Update Date2023-02-21 17:22:25 UTC
HMDB IDHMDB0032582
Secondary Accession Numbers
  • HMDB32582
Metabolite Identification
Common Name2-Biphenylol
Description2-Biphenylol is found in lemon. It is an antifungal agent and preservative. 2-Biphenylol is used for post-harvest control of storage disease in apples, citrus fruit, stone fruit, tomatoes, cucumber and peppers through the use of impregnated wrapping materials or by direct application in a wax. 2-Biphenylol is used in food seasonings. Inhibitory to a wider range of moulds than Biphenyl HMJ12-A. The practical way of treatment is to immerse citrus fruit in an alkaline aqueous solution of the parent compound or its Na salt
Structure
Data?1677000145
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032582 (2-Biphenylol)


  Mrv1652307282022162D          

 13 14  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    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
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   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
    0.0000    5.7750    0.0000 C   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
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  4  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 10  7  1  0  0  0  0
 11  8  2  0  0  0  0
 11 10  1  0  0  0  0
 12  9  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
M  END
Download

3D MOL for HMDB0032582 (2-Biphenylol)

HMDB0032582
     RDKit          3D
2-Biphenylol
 23 24  0  0  0  0  0  0  0  0999 V2000
   -0.8900   -1.6997    1.4909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4781   -0.6946    0.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8484   -0.5774    0.7466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4675    0.4380    0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6735    1.2872   -0.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3013    1.1532   -0.6721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6661    0.1587    0.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7800    0.0052    0.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5768    1.1368    0.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9548    1.0610    0.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5802   -0.1586    0.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7848   -1.2891   -0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4069   -1.2070   -0.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4409   -2.3712    2.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5194   -1.2272    1.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5330    0.5617   -0.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0746    2.1011   -1.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6852    1.8352   -1.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1269    2.1165    0.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5679    1.9468    0.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6631   -0.2224    0.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3107   -2.2432   -0.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8262   -2.1108   -0.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  7  2  1  0
 13  8  1  0
  1 14  1  0
  3 15  1  0
  4 16  1  0
  5 17  1  0
  6 18  1  0
  9 19  1  0
 10 20  1  0
 11 21  1  0
 12 22  1  0
 13 23  1  0
M  END
Download

3D SDF for HMDB0032582 (2-Biphenylol)


  Mrv1652307282022162D          

 13 14  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    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
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   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
    0.0000    5.7750    0.0000 C   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
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  4  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 10  7  1  0  0  0  0
 11  8  2  0  0  0  0
 11 10  1  0  0  0  0
 12  9  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032582

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC=CC=C1C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H10O/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9,13H

> <INCHI_KEY>
LLEMOWNGBBNAJR-UHFFFAOYSA-N

> <FORMULA>
C12H10O

> <MOLECULAR_WEIGHT>
170.2072

> <EXACT_MASS>
170.073164942

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
18.74849701884903

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[1,1'-biphenyl]-2-ol

> <ALOGPS_LOGP>
3.21

> <JCHEM_LOGP>
3.3169058563333325

> <ALOGPS_LOGS>
-2.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.694701154115933

> <JCHEM_PKA_STRONGEST_BASIC>
-5.581792442774259

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
53.17510000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.37e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
o-phenylphenol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0032582 (2-Biphenylol)

HMDB0032582
     RDKit          3D
2-Biphenylol
 23 24  0  0  0  0  0  0  0  0999 V2000
   -0.8900   -1.6997    1.4909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4781   -0.6946    0.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8484   -0.5774    0.7466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4675    0.4380    0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6735    1.2872   -0.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3013    1.1532   -0.6721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6661    0.1587    0.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7800    0.0052    0.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5768    1.1368    0.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9548    1.0610    0.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5802   -0.1586    0.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7848   -1.2891   -0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4069   -1.2070   -0.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4409   -2.3712    2.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5194   -1.2272    1.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5330    0.5617   -0.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0746    2.1011   -1.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6852    1.8352   -1.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1269    2.1165    0.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5679    1.9468    0.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6631   -0.2224    0.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3107   -2.2432   -0.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8262   -2.1108   -0.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  7  2  1  0
 13  8  1  0
  1 14  1  0
  3 15  1  0
  4 16  1  0
  5 17  1  0
  6 18  1  0
  9 19  1  0
 10 20  1  0
 11 21  1  0
 12 22  1  0
 13 23  1  0
M  END
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PDB for HMDB0032582 (2-Biphenylol)

HEADER    PROTEIN                                 28-JUL-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-JUL-20         0                                  
HETATM    1  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  10.780   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  11.550   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000  10.780   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.334   8.470   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    6                                                       
CONECT    3    1    7                                                       
CONECT    4    5    8                                                       
CONECT    5    4    9                                                       
CONECT    6    2   10                                                       
CONECT    7    3   10                                                       
CONECT    8    4   11                                                       
CONECT    9    5   12                                                       
CONECT   10    6    7   11                                                  
CONECT   11    8   10   12                                                  
CONECT   12    9   11   13                                                  
CONECT   13   12                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   28    0
END
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3D PDB for HMDB0032582 (2-Biphenylol)

COMPND    HMDB0032582
HETATM    1  O1  UNL     1      -0.890  -1.700   1.491  1.00  0.00           O  
HETATM    2  C1  UNL     1      -1.478  -0.695   0.755  1.00  0.00           C  
HETATM    3  C2  UNL     1      -2.848  -0.577   0.747  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.468   0.438   0.005  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.674   1.287  -0.693  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.301   1.153  -0.672  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.666   0.159   0.053  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.780   0.005   0.085  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.577   1.137   0.258  1.00  0.00           C  
HETATM   10  C9  UNL     1       2.955   1.061   0.297  1.00  0.00           C  
HETATM   11  C10 UNL     1       3.580  -0.159   0.163  1.00  0.00           C  
HETATM   12  C11 UNL     1       2.785  -1.289  -0.010  1.00  0.00           C  
HETATM   13  C12 UNL     1       1.407  -1.207  -0.048  1.00  0.00           C  
HETATM   14  H1  UNL     1      -1.441  -2.371   2.039  1.00  0.00           H  
HETATM   15  H2  UNL     1      -3.519  -1.227   1.285  1.00  0.00           H  
HETATM   16  H3  UNL     1      -4.533   0.562  -0.027  1.00  0.00           H  
HETATM   17  H4  UNL     1      -3.075   2.101  -1.294  1.00  0.00           H  
HETATM   18  H5  UNL     1      -0.685   1.835  -1.232  1.00  0.00           H  
HETATM   19  H6  UNL     1       1.127   2.116   0.367  1.00  0.00           H  
HETATM   20  H7  UNL     1       3.568   1.947   0.432  1.00  0.00           H  
HETATM   21  H8  UNL     1       4.663  -0.222   0.194  1.00  0.00           H  
HETATM   22  H9  UNL     1       3.311  -2.243  -0.113  1.00  0.00           H  
HETATM   23  H10 UNL     1       0.826  -2.111  -0.184  1.00  0.00           H  
CONECT    1    2   14
CONECT    2    3    3    7
CONECT    3    4   15
CONECT    4    5    5   16
CONECT    5    6   17
CONECT    6    7    7   18
CONECT    7    8
CONECT    8    9    9   13
CONECT    9   10   19
CONECT   10   11   11   20
CONECT   11   12   21
CONECT   12   13   13   22
CONECT   13   23
END
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SMILES for HMDB0032582 (2-Biphenylol)

OC1=CC=CC=C1C1=CC=CC=C1
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INCHI for HMDB0032582 (2-Biphenylol)

InChI=1S/C12H10O/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9,13H
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-HydroxybiphenylChEBI
2-PhenylphenolChEBI
O-DiphenylolChEBI
O-HydroxybiphenylChEBI
O-HydroxydiphenylChEBI
O-PhenylphenolChEBI
Orthophenyl phenolChEBI
AmocidKegg
2-HydroxydiphenylMeSH
2-Phenylphenol sodiumMeSH
DowicideMeSH
LyortholMeSH
O-PhenylphenateMeSH
Ortho-phenylphenateMeSH
OrthophenylphenolMeSH
Sodium O-phenylphenoateMeSH
Sodium ortho-phenylphenateMeSH
Sodium ortho-phenylphenolMeSH
(1,1'-Biphenyl)-2-olHMDB
(1,1-Biphenyl)-2-olHMDB
1,1'-Biphenyl-2-olHMDB
1-Hydroxy-2-phenylbenzeneHMDB
2-FenylfenolHMDB
2-Hydroxy biphenylHMDB
2-Hydroxy-1,1'-biphenylHMDB
2-Phenylphenol, bsi, isoHMDB
BiphenylolHMDB
Dowicide 1HMDB
e231HMDB
FEMA 3959HMDB
HBPHMDB
HydroxdiphenylHMDB
Hydroxy-2-phenylbenzeneHMDB
HydroxybiphenylHMDB
ManuseptHMDB
NectrylHMDB
Nipacide OPPHMDB
O-BiphenylolHMDB
O-Phenyl phenolHMDB
O-XenolHMDB
O-XonalHMDB
OPP?HMDB
ortho-PhenylphenolHMDB
OrthohydroxydipbenylHMDB
OrthohydroxydiphenylHMDB
OrthoxenolHMDB
PhenylphenolHMDB
RotolineHMDB
StelliseptHMDB
TorsiteHMDB
2-BiphenylolChEBI
Chemical FormulaC12H10O
Average Molecular Weight170.2072
Monoisotopic Molecular Weight170.073164942
IUPAC Name[1,1'-biphenyl]-2-ol
Traditional Nameo-phenylphenol
CAS Registry Number90-43-7
SMILES
OC1=CC=CC=C1C1=CC=CC=C1
InChI Identifier
InChI=1S/C12H10O/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9,13H
InChI KeyLLEMOWNGBBNAJR-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBiphenyls and derivatives
Direct ParentBiphenyls and derivatives
Alternative Parents
Substituents
  • Biphenyl
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Environmental roleIndustrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point56 °CNot Available
Boiling Point282.00 to 285.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0.7 mg/mL at 25 °CNot Available
LogP3.09Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.34 g/LALOGPS
logP3.21ALOGPS
logP3.32ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)9.69ChemAxon
pKa (Strongest Basic)-5.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity53.18 m³·mol⁻¹ChemAxon
Polarizability18.75 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+135.60431661259
DarkChem[M-H]-134.65931661259
DeepCCS[M+H]+133.47330932474
DeepCCS[M-H]-130.58730932474
DeepCCS[M-2H]-166.95830932474
DeepCCS[M+Na]+142.40930932474
AllCCS[M+H]+135.332859911
AllCCS[M+H-H2O]+130.632859911
AllCCS[M+NH4]+139.732859911
AllCCS[M+Na]+140.932859911
AllCCS[M-H]-135.432859911
AllCCS[M+Na-2H]-135.532859911
AllCCS[M+HCOO]-135.832859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.7.38 minutes32390414
Predicted by Siyang on May 30, 202215.6394 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.81 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2351.2 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid566.9 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid233.0 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid373.8 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid433.8 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid668.0 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid611.4 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)351.1 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1427.6 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid551.7 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1240.9 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid498.4 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid473.8 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate574.4 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA309.9 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water62.3 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-BiphenylolOC1=CC=CC=C1C1=CC=CC=C12472.7Standard polar33892256
2-BiphenylolOC1=CC=CC=C1C1=CC=CC=C11515.5Standard non polar33892256
2-BiphenylolOC1=CC=CC=C1C1=CC=CC=C11505.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Biphenylol,1TMS,isomer #1C[Si](C)(C)OC1=CC=CC=C1C1=CC=CC=C11577.7Semi standard non polar33892256
2-Biphenylol,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=CC=C1C1=CC=CC=C11855.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 2-Biphenylol EI-B (Non-derivatized)splash10-00di-1900000000-f58c83912c81582962ec2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Biphenylol EI-B (Non-derivatized)splash10-00xr-1900000000-ba4f084280aee3b63cb92017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Biphenylol EI-B (Non-derivatized)splash10-00xr-2900000000-0395543c94def63fbf1c2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Biphenylol GC-EI-TOF (Non-derivatized)splash10-03fr-1790000000-2fec91e9a3b831e4f6612017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Biphenylol EI-B (Non-derivatized)splash10-00di-1900000000-f58c83912c81582962ec2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Biphenylol EI-B (Non-derivatized)splash10-00xr-1900000000-ba4f084280aee3b63cb92018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Biphenylol EI-B (Non-derivatized)splash10-00xr-2900000000-0395543c94def63fbf1c2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Biphenylol GC-EI-TOF (Non-derivatized)splash10-03fr-1790000000-2fec91e9a3b831e4f6612018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Biphenylol GC-MS (Non-derivatized) - 70eV, Positivesplash10-00di-0900000000-43bf1dee532a54447f412017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Biphenylol GC-MS (1 TMS) - 70eV, Positivesplash10-00di-9760000000-5e1078b290b37f1d47bc2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Biphenylol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-01bc-3900000000-adae00e9be0477f3901b2014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Biphenylol LC-ESI-ITFT , positive-QTOFsplash10-0fml-0900000000-7b06dbf8c12560a092e62017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Biphenylol LC-ESI-ITFT , positive-QTOFsplash10-0fb9-0900000000-dc2a630f122797c0a30d2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Biphenylol LC-ESI-ITFT , positive-QTOFsplash10-0udl-0900000000-0058244c148d04bcffb92017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Biphenylol LC-ESI-ITFT , positive-QTOFsplash10-0udl-0900000000-28f041bf0b0faf02ccd52017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Biphenylol 60V, Negative-QTOFsplash10-00kf-9500000000-f6d4cbb6fefb881a66df2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Biphenylol 45V, Negative-QTOFsplash10-00kf-9500000000-645cd80d916513b7da2e2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Biphenylol 75V, Negative-QTOFsplash10-0006-9200000000-cb0f070ccdf943ac78cc2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Biphenylol 90V, Negative-QTOFsplash10-0006-9200000000-e74e7ad70d8227b5a7e92021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Biphenylol 90V, Positive-QTOFsplash10-0fb9-0900000000-6327145722d77a345d122021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Biphenylol 15V, Positive-QTOFsplash10-00di-0900000000-58d1482e199dc20e2e652021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Biphenylol 30V, Positive-QTOFsplash10-00di-0900000000-28311b68921ae494a0e82021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Biphenylol 60V, Positive-QTOFsplash10-0fb9-0900000000-931a5f59b51289796ad92021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Biphenylol 45V, Positive-QTOFsplash10-00dl-0900000000-85cbd30844e2c9d2b8cc2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Biphenylol 15V, Negative-QTOFsplash10-00kf-9600000000-6bdabf5fa4f9b4d076d02021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Biphenylol 30V, Negative-QTOFsplash10-00kf-9700000000-6e22867439b22f4327de2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Biphenylol 90V, Positive-QTOFsplash10-0fb9-0900000000-c230f5371d3e1af257882021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Biphenylol 75V, Positive-QTOFsplash10-0fb9-0900000000-665c01eb096b23432bf12021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Biphenylol 10V, Positive-QTOFsplash10-00di-0900000000-aa09c65297232074b1da2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Biphenylol 20V, Positive-QTOFsplash10-00di-1900000000-042a540d9a28eba4bb1e2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Biphenylol 40V, Positive-QTOFsplash10-0f96-9600000000-ee2a147f3a7a3bbc0bda2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Biphenylol 10V, Negative-QTOFsplash10-014i-0900000000-05ec524c3078c379ec6f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Biphenylol 20V, Negative-QTOFsplash10-014i-1900000000-cf114607f489ee9543972016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Biphenylol 40V, Negative-QTOFsplash10-002f-9500000000-075a7f587e50b80d93c62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Biphenylol 10V, Positive-QTOFsplash10-00di-0900000000-13ac4e364e8d0c6b9e7c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Biphenylol 20V, Positive-QTOFsplash10-00di-0900000000-5e0bca337cd8a7eff74f2021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen Locations
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
UrineDetected and Quantified0.0000870 (0.0000731-0.000104) umol/mmol creatinineAdult (>18 years old)Not SpecifiedNormal
    • National Health a...
 details
UrineDetected and Quantified0.000145 (0.000126-0.000169) umol/mmol creatinineChildren (1-13 years old)Not SpecifiedNormal
    • National Health a...
 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB010519
KNApSAcK IDNot Available
Chemspider ID13839012
KEGG Compound IDC02499
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkBiphenyl-2-ol
METLIN IDNot Available
PubChem Compound7017
PDB IDNot Available
ChEBI ID17043
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1099421
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Shen DT, Crawford TB, Gorham JR, McGuire TC: Inactivation of equine infectious anemia virus by chemical disinfectants. Am J Vet Res. 1977 Aug;38(8):1217-9. [PubMed:199094 ]
  2. Johnson GD, Harsy SG, Geronimo J, Wise JM: Orthophenylphenol and phenylhydroquinone residues in citrus fruit and processed citrus products after postharvest fungicidal treatments with sodium orthophenylphenate in California and Florida. J Agric Food Chem. 2001 May;49(5):2497-502. [PubMed:11368626 ]
  3. Humphreys MJ, Allman R, Lloyd D: Determination of the viability of Trichomonas vaginalis using flow cytometry. Cytometry. 1994 Apr 1;15(4):343-8. [PubMed:8026224 ]
  4. HOPKINS EF, LOUCKS KW: Prevention of the phytotoxic action of sodium orthophenylphenate on citrus fruits by hexamine. Science. 1950 Dec 15;112(2920):720-1. [PubMed:14787507 ]
  5. Diaz Borras A, Vila Aguilar R, Hernandez Gimenez E: Synergistic effect of fungicides on resistant strains of Penicillium italicum and Penicillium digitatum. Int J Food Microbiol. 1988 Aug;7(1):79-85. [PubMed:3275313 ]
  6. Csermely P, Balint E, Grimley PM, Aszalos A: Protein kinase C is involved in the early signals of interferon-alpha but not of interferon-gamma in U937 cells. J Interferon Res. 1990 Dec;10(6):605-11. [PubMed:2128303 ]
  7. Reitz RH, Fox TR, Quast JF, Hermann EA, Watanabe PG: Biochemical factors involved in the effects of orthophenylphenol (OPP) and sodium orthophenylphenate (SOPP) on the urinary tract of male F344 rats. Toxicol Appl Pharmacol. 1984 Apr;73(2):345-9. [PubMed:6710533 ]
  8. Cinelli AR, Salzberg BM: Dendritic origin of late events in optical recordings from salamander olfactory bulb. J Neurophysiol. 1992 Sep;68(3):786-806. [PubMed:1432048 ]
  9. Evans JA, Darlington DN, Gann DS: A circulating factor(s) mediates cell depolarization in hemorrhagic shock. Ann Surg. 1991 Jun;213(6):549-56; discussion 556-7. [PubMed:2039285 ]
  10. Fangstrom B, Hovander L, Bignert A, Athanassiadis I, Linderholm L, Grandjean P, Weihe P, Bergman A: Concentrations of polybrominated diphenyl ethers, polychlonnated biphenyls, and polychlorobiphenylols in serum from pregnant Faroese women and their children 7 years later. Environ Sci Technol. 2005 Dec 15;39(24):9457-63. [PubMed:16475322 ]
  11. McDONOUGH ES: Inhibition of mold contamination in Drosophila food using sodium orthophenylphenate. Science. 1953 Oct 2;118(3066):388. [PubMed:13101762 ]
  12. Santhamma KR, Bhaduri A: Characterization of the respiratory chain of Leishmania donovani promastigotes. Mol Biochem Parasitol. 1995 Dec;75(1):43-53. [PubMed:8720174 ]
  13. Calori-Domingues MA, Fonseca H: Laboratory evaluation of chemical control of aflatoxin production in unshelled peanuts (Arachis hypogaea L.). Food Addit Contam. 1995 May-Jun;12(3):347-50. [PubMed:7664926 ]
  14. Ranzani MR, Fonseca H: Mycological evaluation of chemically-treated unshelled peanuts. Food Addit Contam. 1995 May-Jun;12(3):343-6. [PubMed:7664925 ]
  15. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .