3,5,6-tribromo-2-(2'-bromophenoxy)phenol

ID: ALA256965

PubChem CID: 10696779

Max Phase: Preclinical

Molecular Formula: C12H6Br4O2

Molecular Weight: 501.79

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Oc1c(Br)c(Br)cc(Br)c1Oc1ccccc1Br

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

Standard InChI Key:  CJOHBKHJSQZRRU-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.5944   -2.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5932   -3.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3081   -4.1235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0245   -3.7102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0216   -2.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3063   -2.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7346   -2.4645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4506   -2.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4503   -3.6969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1655   -4.1067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8794   -3.6914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8736   -2.8622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1579   -2.4562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3038   -1.6455    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    8.1505   -1.6312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5960   -4.1003    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.7365   -4.1105    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    9.5851   -2.4444    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
 13 15  1  0
  3  4  2  0
 11 16  1  0
  7  8  1  0
  9 17  1  0
 12 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA256965

   2,3,5-Tribromo-6-(2-bromophenoxy)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: 5.84

CX Basic pKa: ┄

CX LogP: 6.24

CX LogD: 4.79

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.49

Np Likeness Score: 0.60

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