Hmdb loader
Survey

Showing metabocard for Pentabromodiphenyl ethers (HMDB0037516)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:46:05 UTC
Update Date2023-04-18 16:36:31 UTC
HMDB IDHMDB0037516
Secondary Accession Numbers
  • HMDB37516
Metabolite Identification
Common NamePentabromodiphenyl ethers
DescriptionPentabromodiphenyl ethers, also known as PBDE 99 or 2,2',4,4',5-pentabde, belongs to the class of organic compounds known as bromodiphenyl ethers. Bromodiphenyl ethers are compounds that contain two benzene groups linked to each other via an ether bond, and where at least one ring is substituted with a bromo group. Based on a literature review a significant number of articles have been published on Pentabromodiphenyl ethers. 1,2,4-Tribromo-5-(2,4-dibromophenoxy)benzene is classified as a Food Contaminant (code WG) in the DFC.
Structure
Data?1563863044
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0037516 (Pentabromodiphenyl ethers)


  Mrv0541 09051417072D          

 18 19  0  0  0  0            999 V2000
   -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 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
    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    2.0625    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
    0.7145    4.5375    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
   -0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 Br  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
  6  1  1  0  0  0  0
  6  3  2  0  0  0  0
  7  4  2  0  0  0  0
  8  5  2  0  0  0  0
  8  7  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 11  2  1  0  0  0  0
 11  9  2  0  0  0  0
 12  5  1  0  0  0  0
 12 10  2  0  0  0  0
 13  6  1  0  0  0  0
 14  7  1  0  0  0  0
 15  8  1  0  0  0  0
 16  9  1  0  0  0  0
 17 10  1  0  0  0  0
 18 11  1  0  0  0  0
 18 12  1  0  0  0  0
M  END
Download

3D MOL for HMDB0037516 (Pentabromodiphenyl ethers)

HMDB0037516
     RDKit          3D
Pentabromodiphenyl ethers
 23 24  0  0  0  0  0  0  0  0999 V2000
   -5.2276    1.2158    1.2176 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5825    0.6967    0.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1339    1.4274   -0.6744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9479    1.0539   -1.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2223   -0.0420   -0.7900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0338   -0.4219   -1.3815 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1682   -0.3554   -0.6490 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2238    0.1464    0.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4411    0.1775    1.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5317    0.8658    3.0693 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.5901   -0.2808    0.6949 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2588   -0.2294    1.6225 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.5297   -0.7782   -0.5835 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3312   -0.8177   -1.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1947   -1.4990   -3.0320 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6868   -0.7679    0.2854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7487   -2.2951    0.9440 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8865   -0.3890    0.8852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125    2.2876   -1.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5470    1.5848   -2.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3137    0.5219    1.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4132   -1.1528   -1.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2665   -0.9489    1.7336 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  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
  5 16  1  0
 16 17  1  0
 16 18  2  0
 18  2  1  0
 14  7  1  0
  3 19  1  0
  4 20  1  0
  8 21  1  0
 13 22  1  0
 18 23  1  0
M  END
Download

3D SDF for HMDB0037516 (Pentabromodiphenyl ethers)


  Mrv0541 09051417072D          

 18 19  0  0  0  0            999 V2000
   -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 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
    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    2.0625    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
    0.7145    4.5375    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
   -0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 Br  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
  6  1  1  0  0  0  0
  6  3  2  0  0  0  0
  7  4  2  0  0  0  0
  8  5  2  0  0  0  0
  8  7  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 11  2  1  0  0  0  0
 11  9  2  0  0  0  0
 12  5  1  0  0  0  0
 12 10  2  0  0  0  0
 13  6  1  0  0  0  0
 14  7  1  0  0  0  0
 15  8  1  0  0  0  0
 16  9  1  0  0  0  0
 17 10  1  0  0  0  0
 18 11  1  0  0  0  0
 18 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037516

> <DATABASE_NAME>
hmdb

> <SMILES>
BrC1=CC(Br)=C(OC2=C(Br)C=C(Br)C(Br)=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H5Br5O/c13-6-1-2-11(9(16)3-6)18-12-5-8(15)7(14)4-10(12)17/h1-5H

> <INCHI_KEY>
WHPVYXDFIXRKLN-UHFFFAOYSA-N

> <FORMULA>
C12H5Br5O

> <MOLECULAR_WEIGHT>
564.688

> <EXACT_MASS>
559.625728017

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
35.273941653334816

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,4-tribromo-5-(2,4-dibromophenoxy)benzene

> <ALOGPS_LOGP>
6.69

> <JCHEM_LOGP>
7.317296125666666

> <ALOGPS_LOGS>
-6.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7506350336284506

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
90.41280000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.00e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pentabromodiphenyl ether

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0037516 (Pentabromodiphenyl ethers)

HMDB0037516
     RDKit          3D
Pentabromodiphenyl ethers
 23 24  0  0  0  0  0  0  0  0999 V2000
   -5.2276    1.2158    1.2176 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5825    0.6967    0.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1339    1.4274   -0.6744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9479    1.0539   -1.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2223   -0.0420   -0.7900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0338   -0.4219   -1.3815 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1682   -0.3554   -0.6490 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2238    0.1464    0.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4411    0.1775    1.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5317    0.8658    3.0693 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.5901   -0.2808    0.6949 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2588   -0.2294    1.6225 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.5297   -0.7782   -0.5835 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3312   -0.8177   -1.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1947   -1.4990   -3.0320 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6868   -0.7679    0.2854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7487   -2.2951    0.9440 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8865   -0.3890    0.8852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125    2.2876   -1.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5470    1.5848   -2.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3137    0.5219    1.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4132   -1.1528   -1.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2665   -0.9489    1.7336 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  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
  5 16  1  0
 16 17  1  0
 16 18  2  0
 18  2  1  0
 14  7  1  0
  3 19  1  0
  4 20  1  0
  8 21  1  0
 13 22  1  0
 18 23  1  0
M  END
Download

PDB for HMDB0037516 (Pentabromodiphenyl ethers)

HEADER    PROTEIN                                 05-SEP-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-14         0                                  
HETATM    1  C   UNK     0      -0.000   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.000   6.160   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       2.667   9.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.000  10.780   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  10.780   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  11.550   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334   6.930   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 Br   UNK     0      -1.334   2.310   0.000  0.00  0.00          Br+0
HETATM   14 Br   UNK     0       4.001  11.550   0.000  0.00  0.00          Br+0
HETATM   15 Br   UNK     0       1.334  13.090   0.000  0.00  0.00          Br+0
HETATM   16 Br   UNK     0      -4.001   6.930   0.000  0.00  0.00          Br+0
HETATM   17 Br   UNK     0       1.334   6.930   0.000  0.00  0.00          Br+0
HETATM   18  O   UNK     0      -1.334   8.470   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1   11                                                       
CONECT    3    6    9                                                       
CONECT    4    7   10                                                       
CONECT    5    8   12                                                       
CONECT    6    1    3   13                                                  
CONECT    7    4    8   14                                                  
CONECT    8    5    7   15                                                  
CONECT    9    3   11   16                                                  
CONECT   10    4   12   17                                                  
CONECT   11    2    9   18                                                  
CONECT   12    5   10   18                                                  
CONECT   13    6                                                            
CONECT   14    7                                                            
CONECT   15    8                                                            
CONECT   16    9                                                            
CONECT   17   10                                                            
CONECT   18   11   12                                                       
MASTER        0    0    0    0    0    0    0    0   18    0   38    0
END
Download

3D PDB for HMDB0037516 (Pentabromodiphenyl ethers)

COMPND    HMDB0037516
HETATM    1 BR1  UNL     1      -5.228   1.216   1.218  1.00  0.00          BR  
HETATM    2  C1  UNL     1      -3.582   0.697   0.395  1.00  0.00           C  
HETATM    3  C2  UNL     1      -3.134   1.427  -0.674  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.948   1.054  -1.267  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.222  -0.042  -0.790  1.00  0.00           C  
HETATM    6  O1  UNL     1      -0.034  -0.422  -1.382  1.00  0.00           O  
HETATM    7  C5  UNL     1       1.168  -0.355  -0.649  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.224   0.146   0.636  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.441   0.178   1.297  1.00  0.00           C  
HETATM   10 BR2  UNL     1       2.532   0.866   3.069  1.00  0.00          BR  
HETATM   11  C8  UNL     1       3.590  -0.281   0.695  1.00  0.00           C  
HETATM   12 BR3  UNL     1       5.259  -0.229   1.622  1.00  0.00          BR  
HETATM   13  C9  UNL     1       3.530  -0.778  -0.583  1.00  0.00           C  
HETATM   14  C10 UNL     1       2.331  -0.818  -1.255  1.00  0.00           C  
HETATM   15 BR4  UNL     1       2.195  -1.499  -3.032  1.00  0.00          BR  
HETATM   16  C11 UNL     1      -1.687  -0.768   0.285  1.00  0.00           C  
HETATM   17 BR5  UNL     1      -0.749  -2.295   0.944  1.00  0.00          BR  
HETATM   18  C12 UNL     1      -2.887  -0.389   0.885  1.00  0.00           C  
HETATM   19  H1  UNL     1      -3.712   2.288  -1.042  1.00  0.00           H  
HETATM   20  H2  UNL     1      -1.547   1.585  -2.104  1.00  0.00           H  
HETATM   21  H3  UNL     1       0.314   0.522   1.102  1.00  0.00           H  
HETATM   22  H4  UNL     1       4.413  -1.153  -1.103  1.00  0.00           H  
HETATM   23  H5  UNL     1      -3.267  -0.949   1.734  1.00  0.00           H  
CONECT    1    2
CONECT    2    3    3   18
CONECT    3    4   19
CONECT    4    5    5   20
CONECT    5    6   16
CONECT    6    7
CONECT    7    8    8   14
CONECT    8    9   21
CONECT    9   10   11   11
CONECT   11   12   13
CONECT   13   14   14   22
CONECT   14   15
CONECT   16   17   18   18
CONECT   18   23
END
Download

SMILES for HMDB0037516 (Pentabromodiphenyl ethers)

BrC1=CC(Br)=C(OC2=C(Br)C=C(Br)C(Br)=C2)C=C1
Download

INCHI for HMDB0037516 (Pentabromodiphenyl ethers)

InChI=1S/C12H5Br5O/c13-6-1-2-11(9(16)3-6)18-12-5-8(15)7(14)4-10(12)17/h1-5H
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
1,2,4-Tribromo-5-(2,4-dibromophenoxy)benzeneChEBI
2,2',4,4',5-Pentabromodiphenyl etherChEBI
BDE 99ChEBI
BDE-99ChEBI
PBDE 99ChEBI
PBDE-99ChEBI
2,2',3,4,4'-Pentabromodiphenyl etherMeSH
2,2',4,4',5-PentaBDEMeSH
2,2',4,4',6-Pentabromodiphenyl etherMeSH
DE 71MeSH
DE-71MeSH
PBDEMeSH
PBDE 100MeSH
PBDE 85MeSH
Pentabromodiphenyl etherMeSH
Pentabromodiphenyl ether (mixed isomers)MeSH
Chemical FormulaC12H5Br5O
Average Molecular Weight564.688
Monoisotopic Molecular Weight559.625728017
IUPAC Name1,2,4-tribromo-5-(2,4-dibromophenoxy)benzene
Traditional Namepentabromodiphenyl ether
CAS Registry NumberNot Available
SMILES
BrC1=CC(Br)=C(OC2=C(Br)C=C(Br)C(Br)=C2)C=C1
InChI Identifier
InChI=1S/C12H5Br5O/c13-6-1-2-11(9(16)3-6)18-12-5-8(15)7(14)4-10(12)17/h1-5H
InChI KeyWHPVYXDFIXRKLN-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as bromodiphenyl ethers. Bromodiphenyl ethers are compounds that contain two benzene groups linked to each other via an ether bond, and where at least one ring is substituted with a bromo group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassDiphenylethers
Direct ParentBromodiphenyl ethers
Alternative Parents
Substituents
  • Bromodiphenyl ether
  • Diaryl ether
  • Phenoxy compound
  • Phenol ether
  • Halobenzene
  • Bromobenzene
  • Aryl halide
  • Aryl bromide
  • Ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organobromide
  • Organohalogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-5 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility9.0e-10 mg/mL at 20 °CNot Available
LogP6.84Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0001 g/LALOGPS
logP6.69ALOGPS
logP7.32ChemAxon
logS-6.8ALOGPS
pKa (Strongest Basic)-3.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area9.23 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity90.41 m³·mol⁻¹ChemAxon
Polarizability35.27 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+165.2430932474
DeepCCS[M-H]-162.88230932474
DeepCCS[M-2H]-195.76930932474
DeepCCS[M+Na]+171.33430932474
AllCCS[M+H]+183.832859911
AllCCS[M+H-H2O]+181.832859911
AllCCS[M+NH4]+185.732859911
AllCCS[M+Na]+186.232859911
AllCCS[M-H]-121.932859911
AllCCS[M+Na-2H]-122.032859911
AllCCS[M+HCOO]-122.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Pentabromodiphenyl ethersBrC1=CC(Br)=C(OC2=C(Br)C=C(Br)C(Br)=C2)C=C13594.3Standard polar33892256
Pentabromodiphenyl ethersBrC1=CC(Br)=C(OC2=C(Br)C=C(Br)C(Br)=C2)C=C12710.3Standard non polar33892256
Pentabromodiphenyl ethersBrC1=CC(Br)=C(OC2=C(Br)C=C(Br)C(Br)=C2)C=C12861.7Semi standard non polar33892256
Spectra
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB016613
KNApSAcK IDNot Available
Chemspider ID33255
KEGG Compound IDC18203
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound36159
PDB IDNot Available
ChEBI ID81582
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .