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Showing NP-Card for Tetrabromodiphenyl ethers (NP0338602)

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Record Information
Version2.0
Created at2024-09-11 16:19:54 UTC
Updated at2024-09-11 16:19:54 UTC
NP-MRD IDNP0338602
Secondary Accession NumbersNone
Natural Product Identification
Common NameTetrabromodiphenyl ethers
DescriptionTetrabromodiphenyl ethers, also known as toluene, dibromo derivative, 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. Tetrabromodiphenyl ethers is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338602 (Tetrabromodiphenyl ethers)


  Mrv0541 05061309502D          

 17 18  0  0  0  0            999 V2000
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  6  5  2  0  0  0  0
  7  1  2  0  0  0  0
  7  2  1  0  0  0  0
  8  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  9  2  0  0  0  0
 12 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13  7  1  0  0  0  0
 14  9  1  0  0  0  0
 15 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17  8  1  0  0  0  0
 17 10  1  0  0  0  0
M  END
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3D MOL for NP0338602 (Tetrabromodiphenyl ethers)

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3D SDF for NP0338602 (Tetrabromodiphenyl ethers)

  Mrv0541 05061309502D          

 17 18  0  0  0  0            999 V2000
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  6  5  2  0  0  0  0
  7  1  2  0  0  0  0
  7  2  1  0  0  0  0
  8  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  9  2  0  0  0  0
 12 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13  7  1  0  0  0  0
 14  9  1  0  0  0  0
 15 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17  8  1  0  0  0  0
 17 10  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0338602

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H6Br4O/c13-7-1-3-8(4-2-7)17-10-6-5-9(14)11(15)12(10)16/h1-6H

> <INCHI_KEY>
ARERIMFZYPFJAV-UHFFFAOYSA-N

> <FORMULA>
C12H6Br4O

> <MOLECULAR_WEIGHT>
485.791

> <EXACT_MASS>
481.715215402

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
31.77707846833897

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3-tribromo-4-(4-bromophenoxy)benzene

> <ALOGPS_LOGP>
6.38

> <JCHEM_LOGP>
6.5485435003333325

> <ALOGPS_LOGS>
-6.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-8.93286691611895

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
82.79000000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.72e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3-tribromo-4-(4-bromophenoxy)benzene

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0338602 (Tetrabromodiphenyl ethers)
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PDB for NP0338602 (Tetrabromodiphenyl ethers)
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       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   13 Br   UNK     0       6.668  -2.310   0.000  0.00  0.00          Br+0
HETATM   14 Br   UNK     0      12.003   6.930   0.000  0.00  0.00          Br+0
HETATM   15 Br   UNK     0      12.003   3.850   0.000  0.00  0.00          Br+0
HETATM   16 Br   UNK     0       9.336   2.310   0.000  0.00  0.00          Br+0
HETATM   17  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
CONECT    1    3    7                                                       
CONECT    2    4    7                                                       
CONECT    3    1    8                                                       
CONECT    4    2    8                                                       
CONECT    5    6    9                                                       
CONECT    6    5   10                                                       
CONECT    7    1    2   13                                                  
CONECT    8    3    4   17                                                  
CONECT    9    5   11   14                                                  
CONECT   10    6   12   17                                                  
CONECT   11    9   12   15                                                  
CONECT   12   10   11   16                                                  
CONECT   13    7                                                            
CONECT   14    9                                                            
CONECT   15   11                                                            
CONECT   16   12                                                            
CONECT   17    8   10                                                       
MASTER        0    0    0    0    0    0    0    0   17    0   36    0
END

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3D PDB for NP0338602 (Tetrabromodiphenyl ethers)
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SMILES for NP0338602 (Tetrabromodiphenyl ethers)
BrC1=CC=C(OC2=C(Br)C(Br)=C(Br)C=C2)C=C1
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INCHI for NP0338602 (Tetrabromodiphenyl ethers)
InChI=1S/C12H6Br4O/c13-7-1-3-8(4-2-7)17-10-6-5-9(14)11(15)12(10)16/h1-6H
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Synonyms
ValueSource
Benzene, 1,1'-oxybis-, tetrabromo derivHMDB
Benzene, 1,1'-oxybis-, tetrabromo deriv.HMDB
Diphenyl ether, tetrabromo derivativeHMDB
Tetrabromobiphenyl etherHMDB
Tetrabromodiphenyl etherHMDB
Tetrabromodiphenyl oxideHMDB
Toluene, dibromo derivativeHMDB
Chemical FormulaC12H6Br4O
Average Mass485.7910 Da
Monoisotopic Mass481.71522 Da
IUPAC Name1,2,3-tribromo-4-(4-bromophenoxy)benzene
Traditional Name1,2,3-tribromo-4-(4-bromophenoxy)benzene
CAS Registry NumberNot Available
SMILES
BrC1=CC=C(OC2=C(Br)C(Br)=C(Br)C=C2)C=C1
InChI Identifier
InChI=1S/C12H6Br4O/c13-7-1-3-8(4-2-7)17-10-6-5-9(14)11(15)12(10)16/h1-6H
InChI KeyARERIMFZYPFJAV-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
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 DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP6.38ALOGPS
logP6.55ChemAxon
logS-6.4ALOGPS
pKa (Strongest Basic)-8.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area9.23 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity82.79 m³·mol⁻¹ChemAxon
Polarizability31.78 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0037520  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB016601  
KNApSAcK IDNot Available
Chemspider ID35182  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound38386  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available