NP-MRD: Showing NP-Card for 3,5-dibromo-2-(3′,4′,5′-tribromo-2′-hydroxyphenoxy)phenol (NP0331623)

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Record Information

Version

2.0

Created at

2023-05-16 16:00:18 UTC

Updated at

2024-09-03 04:16:18 UTC

NP-MRD ID

NP0331623

Natural Product DOI

https://doi.org/10.57994/0611

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3,5-dibromo-2-(3′,4′,5′-tribromo-2′-hydroxyphenoxy)phenol

Description

3,5-Dibromo-2-(3′,4′,5′-tribromo-2′-hydroxyphenoxy)phenol 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 very few articles have been published on 3,5-dibromo-2-(3′,4′,5′-tribromo-2′-hydroxyphenoxy)phenol.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305162318002D          

 20 21  0  0  0  0            999 V2000
    2.1434   -0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    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   -2.8875    0.0000 O   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   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   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   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 Br  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
   -0.0000   -1.6500    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   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  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
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
  4 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0331623

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1=C(OC2=C(O)C(Br)=C(Br)C(Br)=C2)C(Br)=CC(Br)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H5Br5O3/c13-4-1-6(15)12(7(18)2-4)20-8-3-5(14)9(16)10(17)11(8)19/h1-3,18-19H

> <INCHI_KEY>
BOJBOZPZNQSTNG-UHFFFAOYSA-N

> <FORMULA>
C12H5Br5O3

> <MOLECULAR_WEIGHT>
596.689

> <EXACT_MASS>
591.615559

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
37.00433000652377

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3,4-tribromo-6-(2,4-dibromo-6-hydroxyphenoxy)phenol

> <JCHEM_LOGP>
6.710165482333332

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.103890079189789

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.253082062976565

> <JCHEM_PKA_STRONGEST_BASIC>
-3.806473435385113

> <JCHEM_POLAR_SURFACE_AREA>
49.69

> <JCHEM_REFRACTIVITY>
94.3746

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2,3,4-tribromo-6-(2,4-dibromo-6-hydroxyphenoxy)phenol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-MAY-23         0                                  
HETATM    1 Br   UNK     0       4.001  -0.770   0.000  0.00  0.00          Br+0
HETATM    2  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   11 Br   UNK     0      -4.001  -2.310   0.000  0.00  0.00          Br+0
HETATM   12  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   14 Br   UNK     0       1.334  -2.310   0.000  0.00  0.00          Br+0
HETATM   15  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   18 Br   UNK     0       6.668  -5.390   0.000  0.00  0.00          Br+0
HETATM   19  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   20 Br   UNK     0       6.668  -2.310   0.000  0.00  0.00          Br+0
CONECT    1    2                                                            
CONECT    2    1    3   19                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   15                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   13                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12    6   14                                                  
CONECT   14   13                                                            
CONECT   15    4   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17    2   20                                                  
CONECT   20   19                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   42    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₂H₅Br₅O₃

Average Mass

596.6890 Da

Monoisotopic Mass

591.61556 Da

IUPAC Name

2,3,4-tribromo-6-(2,4-dibromo-6-hydroxyphenoxy)phenol

Traditional Name

2,3,4-tribromo-6-(2,4-dibromo-6-hydroxyphenoxy)phenol

CAS Registry Number

Not Available

SMILES

OC1=C(OC2=C(O)C(Br)=C(Br)C(Br)=C2)C(Br)=CC(Br)=C1

InChI Identifier

InChI=1S/C12H5Br5O3/c13-4-1-6(15)12(7(18)2-4)20-8-3-5(14)9(16)10(17)11(8)19/h1-3,18-19H

InChI Key

BOJBOZPZNQSTNG-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	charifat.said-hassane@univ-reunion.fr	Not Available	Not Available	2023-05-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, CD3OD, experimental)	charifat.said-hassane@univ-reunion.fr	Not Available	Not Available	2023-05-16	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	charifat.said-hassane@univ-reunion.fr	Not Available	Not Available	2023-05-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)	charifat.said-hassane@univ-reunion.fr	Not Available	Not Available	2023-05-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)	charifat.said-hassane@univ-reunion.fr	Not Available	Not Available	2023-05-16	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as bromodiphenyl ethers. These 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.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylethers

Direct Parent

Bromodiphenyl ethers

Alternative Parents

Substituents

Bromodiphenyl ether
Phenol ether
4-bromophenol
2-bromophenol
3-bromophenol
2-halophenol
3-halophenol
4-halophenol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Halobenzene
Bromobenzene
Bromoalkene
Haloalkene
Vinyl halide
Vinyl bromide
Ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Organobromide
Organohalogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source
logP	6.71	ChemAxon
pKa (Strongest Acidic)	5.25	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	49.69 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	94.37 m³·mol⁻¹	ChemAxon
Polarizability	37 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 3,5-dibromo-2-(3′,4′,5′-tribromo-2′-hydroxyphenoxy)phenol (NP0331623)

MOL for NP0331623 (3,5-dibromo-2-(3′,4′,5′-tribromo-2′-hydroxyphenoxy)phenol)

3D MOL for NP0331623 (3,5-dibromo-2-(3′,4′,5′-tribromo-2′-hydroxyphenoxy)phenol)

3D SDF for NP0331623 (3,5-dibromo-2-(3′,4′,5′-tribromo-2′-hydroxyphenoxy)phenol)

3D-SDF for NP0331623 (3,5-dibromo-2-(3′,4′,5′-tribromo-2′-hydroxyphenoxy)phenol)

PDB for NP0331623 (3,5-dibromo-2-(3′,4′,5′-tribromo-2′-hydroxyphenoxy)phenol)

3D PDB for NP0331623 (3,5-dibromo-2-(3′,4′,5′-tribromo-2′-hydroxyphenoxy)phenol)

SMILES for NP0331623 (3,5-dibromo-2-(3′,4′,5′-tribromo-2′-hydroxyphenoxy)phenol)

INCHI for NP0331623 (3,5-dibromo-2-(3′,4′,5′-tribromo-2′-hydroxyphenoxy)phenol)

Structure for NP0331623 (3,5-dibromo-2-(3′,4′,5′-tribromo-2′-hydroxyphenoxy)phenol)

3D Structure for NP0331623 (3,5-dibromo-2-(3′,4′,5′-tribromo-2′-hydroxyphenoxy)phenol)