5,6-dibromo-2-(2',4'-dibromophenoxy)phenol

ID: ALA256782

Cas Number: 184174-87-6

PubChem CID: 10839158

Max Phase: Preclinical

Molecular Formula: C12H6Br4O2

Molecular Weight: 501.79

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Oc1c(Oc2ccc(Br)cc2Br)ccc(Br)c1Br

Standard InChI:  InChI=1S/C12H6Br4O2/c13-6-1-3-9(8(15)5-6)18-10-4-2-7(14)11(16)12(10)17/h1-5,17H

Standard InChI Key:  IANYKPWPWMDJDH-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
    1.5652   -2.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5641   -3.5398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2789   -3.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9953   -3.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9925   -2.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2771   -2.2997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054   -2.2936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4214   -2.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4212   -3.5261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1363   -3.9358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8502   -3.5206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8445   -2.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1287   -2.2853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2746   -1.4747    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.8493   -3.9518    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.1213   -1.4604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5559   -2.2736    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.5667   -3.9295    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  8  9  2  0
  4  5  1  0
  9 10  1  0
  2  3  1  0
 10 11  2  0
  5  6  2  0
 11 12  1  0
  6  1  1  0
 12 13  2  0
 13  8  1  0
  1  2  2  0
  6 14  1  0
  5  7  1  0
  2 15  1  0
  3  4  2  0
 13 16  1  0
  7  8  1  0
 12 17  1  0
 11 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA256782

   2,3-Dibromo-6-(2,4-dibromophenoxy)phenol

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 501.79

Molecular Weight (Monoisotopic): 497.7101

AlogP: 6.23

#Rotatable Bonds: 2

Polar Surface Area: 29.46

Molecular Species: ACID

HBA: 2

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 6.46

CX Basic pKa: ┄

CX LogP: 6.24

CX LogD: 5.29

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.53

Np Likeness Score: 0.35

References

1. Zhang H, Skildum A, Stromquist E, Rose-Hellekant T, Chang LC..  (2008)  Bioactive polybrominated diphenyl ethers from the marine sponge Dysidea sp.,  71  (2): [PMID:18198840] [10.1021/np070244y]

Source

Source(1):

• Scientific Literature