3,4,6-tribromobenzene-1,2-diol

ID: ALA2042369

PubChem CID: 70696540

Max Phase: Preclinical

Molecular Formula: C6H3Br3O2

Molecular Weight: 346.80

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Oc1c(Br)cc(Br)c(Br)c1O

Standard InChI:  InChI=1S/C6H3Br3O2/c7-2-1-3(8)5(10)6(11)4(2)9/h1,10-11H

Standard InChI Key:  IGIRETJJHMVFCS-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 11 11  0  0  0  0  0  0  0  0999 V2000
   -0.7142    0.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7154   -0.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0010   -0.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7151   -0.4130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7122    0.4172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0028    0.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0052    1.6505    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.4298   -0.8240    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4284    0.8256    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4298   -0.8251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0012   -1.6505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  4  8  1  0
  1  9  1  0
  2 10  1  0
  3 11  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2042369

   3,4,6-Tribromocatechol

Molecule Features

Natural Product: No

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: 346.80

Molecular Weight (Monoisotopic): 343.7683

AlogP: 3.39

#Rotatable Bonds: ┄

Polar Surface Area: 40.46

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.82

CX Basic pKa: ┄

CX LogP: 3.67

CX LogD: 3.00

Aromatic Rings: 1

Heavy Atoms: 11

QED Weighted: 0.56

Np Likeness Score: 1.19

References

1. Balaydın HT, Şentürk M, Göksu S, Menzek A..  (2012)  Synthesis and carbonic anhydrase inhibitory properties of novel bromophenols and their derivatives including natural products: vidalol B.,  54  [PMID:22687439] [10.1016/j.ejmech.2012.05.025]

Source

Source(1):

• Scientific Literature