3,6-dibromo-2-(2',4'-dibromophenoxy)phenol

ID: ALA404470

PubChem CID: 11145540

Max Phase: Preclinical

Molecular Formula: C12H6Br4O2

Molecular Weight: 501.79

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Oc1c(Br)ccc(Br)c1Oc1ccc(Br)cc1Br

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

Standard InChI Key:  PYKBZBUUXMVRBL-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
   -0.0556   -2.0416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0568   -2.8690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6581   -3.2819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3745   -2.8685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3716   -2.0380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6563   -1.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0846   -1.6228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8006   -2.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8003   -2.8553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5155   -3.2650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2294   -2.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2236   -2.0205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5079   -1.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.8039    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7716   -3.2809    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.0865   -3.2688    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.5005   -0.7895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9351   -1.6028    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
  9 16  1  0
  7  8  1  0
 13 17  1  0
 12 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA404470

   3,6-Dibromo-2-(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: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 6.51

CX Basic pKa: ┄

CX LogP: 6.24

CX LogD: 5.33

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.53

Np Likeness Score: 0.40

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