3,5,3',5'-Tetrachloro-bicyclohexylidene-2,5,2',5'-tetraene-4,4'-dione

ID: ALA311530

Chembl Id: CHEMBL311530

Cas Number: 27728-29-6

PubChem CID: 97026

Max Phase: Preclinical

Molecular Formula: C12H4Cl4O2

Molecular Weight: 321.97

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1C(Cl)=CC(=C2C=C(Cl)C(=O)C(Cl)=C2)C=C1Cl

Standard InChI:  InChI=1S/C12H4Cl4O2/c13-7-1-5(2-8(14)11(7)17)6-3-9(15)12(18)10(16)4-6/h1-4H

Standard InChI Key:  LVEOTTHDAMKQML-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA311530

   3,3'5,5'-Tetrachlorodiphenoquinone

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: 321.97

Molecular Weight (Monoisotopic): 319.8965

AlogP: 3.94

#Rotatable Bonds: ┄

Polar Surface Area: 34.14

Molecular Species: ┄

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.30

CX LogD: 3.30

Aromatic Rings: ┄

Heavy Atoms: 18

QED Weighted: 0.68

Np Likeness Score: 0.15

References

1. Pedersen LG, Darden TA, Oatley SJ, McKinney JD..  (1986)  A theoretical study of the binding of polychlorinated biphenyls (PCBs), dibenzodioxins, and dibenzofuran to human plasma prealbumin.,  29  (12): [PMID:3097319] [10.1021/jm00162a006]

2. McKinney J, Fannin R, Jordan S, Chae K, Rickenbacher U, Pedersen L..  (1987)  Polychlorinated biphenyls and related compound interactions with specific binding sites for thyroxine in rat liver nuclear extracts.,  30  (1): [PMID:3100800] [10.1021/jm00384a014]

Source

Source(1):

• Scientific Literature