3,5,3',5'-Tetrachloro-biphenyl

ID: ALA160213

Chembl Id: CHEMBL160213

Cas Number: 33284-52-5

PubChem CID: 36400

Product Number: T128825

Max Phase: Preclinical

Molecular Formula: C12H6Cl4

Molecular Weight: 291.99

Molecule Type: Small molecule

Names and Identifiers

Synonyms: 3,5,3',5'-Tetrachloro-Biphenyl | 3,5,3',5'-Tetrachloro-Biphenyl(35Tcb) | 3,3',5,5'-TETRACHLOROBIPHENYL|33284-52-5|Kanechlor 400|3,5,3',5'-Tetrachlorobiphenyl|3,3',5,5'-Tetrachlorodiphenyl|1,1'-Biphenyl, 3,3',5,5'-tetrachloro-|KC 400|12672-29-6|12737-87-0|AROCLOR 1248|3,3',5,5'-Tetrachloro-1,1'-biphenyl|PCB 80|Biphenyl, 3,3',5,5'-tetrachloro-|1,3-dichloro-5-(3,5-dichlorophenyl)benzene|NSC 113288|UNII-M8CJF43Q12|M8CJF43Q12|CHEBI:35445|NSC-113288|1,1'-Biphenyl,3,3',5,5'-tetrachloro-|DTXSID4058657|AShow More⌵

Canonical SMILES:  Clc1cc(Cl)cc(-c2cc(Cl)cc(Cl)c2)c1

Standard InChI:  InChI=1S/C12H6Cl4/c13-9-1-7(2-10(14)5-9)8-3-11(15)6-12(16)4-8/h1-6H

Standard InChI Key:  UTMWFJSRHLYRPY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA160213

   3,3',5,5'-Tetrachlorobiphenyl

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: 291.99

Molecular Weight (Monoisotopic): 289.9224

AlogP: 5.97

#Rotatable Bonds: 1

Polar Surface Area: 0.00

Molecular Species: ┄

HBA: ┄

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): ┄

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 6.04

CX LogD: 6.04

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.61

Np Likeness Score: -0.55

References

1. Rickenbacher U, McKinney JD, Oatley SJ, Blake CC..  (1986)  Structurally specific binding of halogenated biphenyls to thyroxine transport protein.,  29  (5): [PMID:3009810] [10.1021/jm00155a010]

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]

3. Connelly S, Mortenson DE, Choi S, Wilson IA, Powers ET, Kelly JW, Johnson SM..  (2017)  Semi-quantitative models for identifying potent and selective transthyretin amyloidogenesis inhibitors.,  27  (15): [PMID:28625364] [10.1016/j.bmcl.2017.05.080]

Source

Source(1):

• Scientific Literature