Polychlorinated biphenyl 99

ID: ALA2074793

Cas Number: 38380-01-7

PubChem CID: 38013

Product Number: P128862, Order Now?

Max Phase: Preclinical

Molecular Formula: C12H5Cl5

Molecular Weight: 326.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Clc1ccc(-c2cc(Cl)c(Cl)cc2Cl)c(Cl)c1

Standard InChI:  InChI=1S/C12H5Cl5/c13-6-1-2-7(9(14)3-6)8-4-11(16)12(17)5-10(8)15/h1-5H

Standard InChI Key:  LMQJBFRGXHMNOX-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 17 18  0  0  0  0  0  0  0  0999 V2000
   -7.2777    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9922    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9922    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2777    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5632    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5632    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8487    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8487    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1343   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4198    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4198    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1342    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2777    3.5062    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -8.7066    2.6813    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.7053   -0.2063    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -7.2777    0.2062    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.1342    2.2688    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  1  6  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  7 12  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  1 13  1  0
  2 14  1  0
 10 15  1  0
  4 16  1  0
 12 17  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2074793

   2,2',4,4',5-Pentachlorobiphenyl

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: 326.44

Molecular Weight (Monoisotopic): 323.8834

AlogP: 6.62

#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: 6.64

CX LogD: 6.64

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.52

Np Likeness Score: -0.86

References

1. Brady JM, Cherrington NJ, Hartley DP, Buist SC, Li N, Klaassen CD..  (2002)  Tissue distribution and chemical induction of multiple drug resistance genes in rats.,  30  (1): [PMID:12065443] [10.1124/dmd.30.7.838]

2. Guo GL, Choudhuri S, Klaassen CD..  (2002)  Induction profile of rat organic anion transporting polypeptide 2 (oatp2) by prototypical drug-metabolizing enzyme inducers that activate gene expression through ligand-activated transcription factor pathways.,  300  (1): [PMID:11752118] [10.1124/jpet.300.1.206]

Source

Source(1):

• TP-search Transporter Database