3,4,5,3',4',5'-Hexachloro-biphenyl

ID: ALA14658

Chembl Id: CHEMBL14658

Cas Number: 32774-16-6

PubChem CID: 36231

Product Number: H128994

Max Phase: Preclinical

Molecular Formula: C12H4Cl6

Molecular Weight: 360.88

Molecule Type: Small molecule

Names and Identifiers

Synonyms: 3,4,5,3',4',5'-Hexachloro-Biphenyl | 3,4,5,3',4',5'-Hexachloro-Biphenyl(345Hcb) | 3,3',4,4',5,5'-Hexachlorobiphenyl|32774-16-6|PCB 169|3,4,5,3',4',5'-HEXACHLOROBIPHENYL|HSDB 3948|3,3',4,4',5,5'-Hexachloro-1,1'-biphenyl|1336-36-3|Biphenyl, 3,3',4,4',5,5'-hexachloro-|1,1'-Biphenyl, 3,3',4,4',5,5'-hexachloro-|UNII-T2P1WH546D|BRN 1990183|T2P1WH546D|1,2,3-trichloro-5-(3,4,5-trichlorophenyl)benzene|PCB No. 169|DTXSID2038314|CHEBI:81517|3-05-00-01742 (Beilstein Handbook Reference)|PCB No. 169 10 microgShow More⌵

Canonical SMILES:  Clc1cc(-c2cc(Cl)c(Cl)c(Cl)c2)cc(Cl)c1Cl

Standard InChI:  InChI=1S/C12H4Cl6/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:  ZHLICBPIXDOFFG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA14658

   3,3',4,4',5,5'-Hexachlorobiphenyl

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: 360.88

Molecular Weight (Monoisotopic): 357.8444

AlogP: 7.27

#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: 7.24

CX LogD: 7.24

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.47

Np Likeness Score: -0.34

References

1. Khadikar PV, Singh S, Shrivastava A..  (2002)  Novel estimation of lipophilic behaviour of polychlorinated biphenyls.,  12  (7): [PMID:11909732] [10.1016/s0960-894x(02)00086-0]

2. 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]

3. 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]

4. 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