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Showing metabocard for Diphenyl ether (HMDB0034446)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 19:17:27 UTC
Update Date2023-02-21 17:24:15 UTC
HMDB IDHMDB0034446
Secondary Accession Numbers
  • HMDB34446
Metabolite Identification
Common NameDiphenyl ether
DescriptionDiphenyl ether is found in alcoholic beverages. Diphenyl ether is present in muscat grapes, green tea, vanilla, lemon balm, buckwheat, potato chips and grilled beef. Diphenyl ether is a flavouring ingredient Diphenyl ether is a starting material in the production of phenoxathiin via the Ferrario reaction. Phenoxathiin is used in polyamide and polyimide production. Involving similar reactions, diphenyl ether is a significant side product in the high-pressure hydrolysis of chlorobenzene in the production of phenol. Several polybrominated diphenyl ethers (PBDEs) are useful flame retardants. Of penta-, octa-, and decaBDE, the three most common PBDEs, only deca-BDE is still in widespread use since its ban in the European Union in 2003. Deca-BDE, also known as decabromodiphenyl oxide, is a high-volume industrial chemical with over 450,000 kilograms produced annually in the United States. Decabromodiphenyl oxide is sold under the trade name Saytex 102 as a flame retardant in the manufacture of paints and reinforced plastics
Structure
Data?1677000255
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0034446 (Diphenyl ether)


  Mrv0541 05061307492D          

 13 14  0  0  0  0            999 V2000
   -1.4289    3.3000    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
   -1.4289    2.4750    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
    1.4289    0.0000    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
   -0.7145    2.0625    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    0.8250    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
    0.0000    2.4750    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 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 11  7  2  0  0  0  0
 11  8  1  0  0  0  0
 12  9  2  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 13 12  1  0  0  0  0
M  END
Download

3D MOL for HMDB0034446 (Diphenyl ether)

HMDB0034446
     RDKit          3D
Diphenyl ether
 23 24  0  0  0  0  0  0  0  0999 V2000
    4.0203    0.3483   -0.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5980   -0.9053   -0.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2762   -1.2331    0.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2686   -0.2673   -0.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0373   -0.6290   -0.0173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2533   -0.3279   -0.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8092    0.9002   -0.3487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1600    1.1667   -0.3802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0471    0.1618   -0.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5496   -1.0783    0.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2098   -1.3462    0.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7153    0.9785   -0.5100 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0739    1.3010   -0.6344 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0590    0.6204   -0.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3803   -1.6557    0.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9979   -2.2322    0.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1611    1.7319   -0.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5112    2.1683   -0.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1212    0.3696   -0.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2775   -1.8755    0.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7985   -2.3092    0.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0683    1.8134   -0.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4033    2.2997   -0.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  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
  4 12  1  0
 12 13  2  0
 13  1  1  0
 11  6  1  0
  1 14  1  0
  2 15  1  0
  3 16  1  0
  7 17  1  0
  8 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 HMDB0034446 (Diphenyl ether)


  Mrv0541 05061307492D          

 13 14  0  0  0  0            999 V2000
   -1.4289    3.3000    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
   -1.4289    2.4750    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
    1.4289    0.0000    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
   -0.7145    2.0625    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    0.8250    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
    0.0000    2.4750    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 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 11  7  2  0  0  0  0
 11  8  1  0  0  0  0
 12  9  2  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 13 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034446

> <DATABASE_NAME>
hmdb

> <SMILES>
O(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H10O/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10H

> <INCHI_KEY>
USIUVYZYUHIAEV-UHFFFAOYSA-N

> <FORMULA>
C12H10O

> <MOLECULAR_WEIGHT>
170.2072

> <EXACT_MASS>
170.073164942

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
18.361398859662323

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
phenoxybenzene

> <ALOGPS_LOGP>
3.68

> <JCHEM_LOGP>
3.4735329989999997

> <ALOGPS_LOGS>
-3.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-8.700714382778772

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
52.298800000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diphenyl-ether

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0034446 (Diphenyl ether)

HMDB0034446
     RDKit          3D
Diphenyl ether
 23 24  0  0  0  0  0  0  0  0999 V2000
    4.0203    0.3483   -0.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5980   -0.9053   -0.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2762   -1.2331    0.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2686   -0.2673   -0.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0373   -0.6290   -0.0173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2533   -0.3279   -0.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8092    0.9002   -0.3487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1600    1.1667   -0.3802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0471    0.1618   -0.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5496   -1.0783    0.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2098   -1.3462    0.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7153    0.9785   -0.5100 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0739    1.3010   -0.6344 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0590    0.6204   -0.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3803   -1.6557    0.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9979   -2.2322    0.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1611    1.7319   -0.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5112    2.1683   -0.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1212    0.3696   -0.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2775   -1.8755    0.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7985   -2.3092    0.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0683    1.8134   -0.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4033    2.2997   -0.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  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
  4 12  1  0
 12 13  2  0
 13  1  1  0
 11  6  1  0
  1 14  1  0
  2 15  1  0
  3 16  1  0
  7 17  1  0
  8 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 HMDB0034446 (Diphenyl ether)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   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   6.160   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
CONECT    1    3    4                                                       
CONECT    2    5    6                                                       
CONECT    3    1    7                                                       
CONECT    4    1    8                                                       
CONECT    5    2    9                                                       
CONECT    6    2   10                                                       
CONECT    7    3   11                                                       
CONECT    8    4   11                                                       
CONECT    9    5   12                                                       
CONECT   10    6   12                                                       
CONECT   11    7    8   13                                                  
CONECT   12    9   10   13                                                  
CONECT   13   11   12                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   28    0
END
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3D PDB for HMDB0034446 (Diphenyl ether)

COMPND    HMDB0034446
HETATM    1  C1  UNL     1       4.020   0.348  -0.391  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.598  -0.905  -0.029  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.276  -1.233   0.096  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.269  -0.267  -0.149  1.00  0.00           C  
HETATM    5  O1  UNL     1       0.037  -0.629  -0.017  1.00  0.00           O  
HETATM    6  C5  UNL     1      -1.253  -0.328  -0.059  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.809   0.900  -0.349  1.00  0.00           C  
HETATM    8  C7  UNL     1      -3.160   1.167  -0.380  1.00  0.00           C  
HETATM    9  C8  UNL     1      -4.047   0.162  -0.108  1.00  0.00           C  
HETATM   10  C9  UNL     1      -3.550  -1.078   0.186  1.00  0.00           C  
HETATM   11  C10 UNL     1      -2.210  -1.346   0.218  1.00  0.00           C  
HETATM   12  C11 UNL     1       1.715   0.979  -0.510  1.00  0.00           C  
HETATM   13  C12 UNL     1       3.074   1.301  -0.634  1.00  0.00           C  
HETATM   14  H1  UNL     1       5.059   0.620  -0.493  1.00  0.00           H  
HETATM   15  H2  UNL     1       4.380  -1.656   0.162  1.00  0.00           H  
HETATM   16  H3  UNL     1       1.998  -2.232   0.384  1.00  0.00           H  
HETATM   17  H4  UNL     1      -1.161   1.732  -0.570  1.00  0.00           H  
HETATM   18  H5  UNL     1      -3.511   2.168  -0.619  1.00  0.00           H  
HETATM   19  H6  UNL     1      -5.121   0.370  -0.133  1.00  0.00           H  
HETATM   20  H7  UNL     1      -4.277  -1.876   0.402  1.00  0.00           H  
HETATM   21  H8  UNL     1      -1.798  -2.309   0.446  1.00  0.00           H  
HETATM   22  H9  UNL     1       1.068   1.813  -0.729  1.00  0.00           H  
HETATM   23  H10 UNL     1       3.403   2.300  -0.923  1.00  0.00           H  
CONECT    1    2    2   13   14
CONECT    2    3   15
CONECT    3    4    4   16
CONECT    4    5   12
CONECT    5    6
CONECT    6    7    7   11
CONECT    7    8   17
CONECT    8    9    9   18
CONECT    9   10   19
CONECT   10   11   11   20
CONECT   11   21
CONECT   12   13   13   22
CONECT   13   23
END
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SMILES for HMDB0034446 (Diphenyl ether)

O(C1=CC=CC=C1)C1=CC=CC=C1
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INCHI for HMDB0034446 (Diphenyl ether)

InChI=1S/C12H10O/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10H
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1,1'-Oxybis(benzene)ChEBI
1,1'-OxybisbenzeneChEBI
Diphenyl oxideChEBI
DiphenylaetherChEBI
DiphenyletherChEBI
DiphenyloxidChEBI
OxybisbenzeneChEBI
Phenyl etherChEBI
1,1'-Oxybis-benzeneHMDB
1,1'-Oxybisbenzene, 9ciHMDB
1,1'-OxydibenzeneHMDB
1,1-OxybisbenzeneHMDB
2,2',3-TrihydroxydiphenyletherHMDB
Biphenyl oxideHMDB
Chemcryl JK-ebHMDB
Diphenyl-etherHMDB
Ether, diphenylHMDB
FEMA 3667HMDB
Geranium crystalsHMDB
OxydiphenylHMDB
Phenoxy-benzeneHMDB
PhenoxybenzeneHMDB
Phenyl ether (8ci)HMDB
Phenyl ether, 8ciHMDB
Phenyl ether, vaporHMDB
Phenyl oxideHMDB
Chemical FormulaC12H10O
Average Molecular Weight170.2072
Monoisotopic Molecular Weight170.073164942
IUPAC Namephenoxybenzene
Traditional Namediphenyl-ether
CAS Registry Number101-84-8
SMILES
O(C1=CC=CC=C1)C1=CC=CC=C1
InChI Identifier
InChI=1S/C12H10O/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10H
InChI KeyUSIUVYZYUHIAEV-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassDiphenylethers
Direct ParentDiphenylethers
Alternative Parents
Substituents
  • Diphenylether
  • Polyphenyl ether
  • Diaryl ether
  • Phenoxy compound
  • Phenol ether
  • Ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological roleIndustrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point37 - 39 °CNot Available
Boiling Point258.00 to 259.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0.018 mg/mL at 25 °CNot Available
LogP4.21Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.044 g/LALOGPS
logP3.68ALOGPS
logP3.47ChemAxon
logS-3.6ALOGPS
pKa (Strongest Basic)-8.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area9.23 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity52.3 m³·mol⁻¹ChemAxon
Polarizability18.36 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]+137.21131661259
DarkChem[M-H]-135.24731661259
DeepCCS[M+H]+134.24130932474
DeepCCS[M-H]-131.71330932474
DeepCCS[M-2H]-167.48930932474
DeepCCS[M+Na]+142.20530932474
AllCCS[M+H]+136.132859911
AllCCS[M+H-H2O]+131.632859911
AllCCS[M+NH4]+140.432859911
AllCCS[M+Na]+141.632859911
AllCCS[M-H]-136.632859911
AllCCS[M+Na-2H]-136.832859911
AllCCS[M+HCOO]-137.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Diphenyl etherO(C1=CC=CC=C1)C1=CC=CC=C12066.5Standard polar33892256
Diphenyl etherO(C1=CC=CC=C1)C1=CC=CC=C11379.4Standard non polar33892256
Diphenyl etherO(C1=CC=CC=C1)C1=CC=CC=C11414.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Diphenyl ether EI-B (Non-derivatized)splash10-0fkc-6900000000-b128f1e4f832b1e51dc22017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Diphenyl ether EI-B (Non-derivatized)splash10-00dl-6900000000-41476843423d742c9ffc2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Diphenyl ether EI-B (Non-derivatized)splash10-00di-5900000000-fa40da8e096ee71b20812017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Diphenyl ether EI-B (Non-derivatized)splash10-00di-4900000000-5a461502693f815d0a1c2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Diphenyl ether EI-B (Non-derivatized)splash10-00dl-2900000000-20b598592da4acb1c5572017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Diphenyl ether EI-B (Non-derivatized)splash10-0fkc-6900000000-b128f1e4f832b1e51dc22018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Diphenyl ether EI-B (Non-derivatized)splash10-00dl-6900000000-41476843423d742c9ffc2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Diphenyl ether EI-B (Non-derivatized)splash10-00di-5900000000-fa40da8e096ee71b20812018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Diphenyl ether EI-B (Non-derivatized)splash10-00di-4900000000-5a461502693f815d0a1c2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Diphenyl ether EI-B (Non-derivatized)splash10-00dl-2900000000-20b598592da4acb1c5572018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Diphenyl ether GC-MS (Non-derivatized) - 70eV, Positivesplash10-00di-4900000000-e71d061a5ced2da31ce12017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Diphenyl ether GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diphenyl ether 10V, Positive-QTOFsplash10-00di-0900000000-14fb226263bdd8719e592016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diphenyl ether 20V, Positive-QTOFsplash10-00di-0900000000-23a4f61e636889eeaeac2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diphenyl ether 40V, Positive-QTOFsplash10-0ufr-9100000000-84b08ef4e174c2dd6b472016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diphenyl ether 10V, Negative-QTOFsplash10-014i-0900000000-65d68558a187295d75e22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diphenyl ether 20V, Negative-QTOFsplash10-014i-0900000000-1a35816a5560f2ec182b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diphenyl ether 40V, Negative-QTOFsplash10-002f-9200000000-f2092ce2f908db19b1812016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diphenyl ether 10V, Negative-QTOFsplash10-014i-0900000000-5f405abe20ed15fb1ad32021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diphenyl ether 20V, Negative-QTOFsplash10-014i-0900000000-5f405abe20ed15fb1ad32021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diphenyl ether 40V, Negative-QTOFsplash10-0006-9100000000-7d5473aa6f8406a774052021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diphenyl ether 10V, Positive-QTOFsplash10-00di-0900000000-13ac4e364e8d0c6b9e7c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diphenyl ether 20V, Positive-QTOFsplash10-00di-0900000000-13ac4e364e8d0c6b9e7c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diphenyl ether 40V, Positive-QTOFsplash10-00os-9400000000-ef8200ab1e8cfb60bb162021-09-22Wishart LabView Spectrum

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+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen Locations
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB012853
KNApSAcK IDC00031554
Chemspider ID7302
KEGG Compound IDC07733
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkDiphenyl_ether
METLIN IDNot Available
PubChem Compound7583
PDB IDNot Available
ChEBI ID39258
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1004532
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
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