3,3',4,4',5-Pentachlorobiphenyl - 100 ug/mL in Isooctane , CAS No.57465-28-8

CAS: 57465-28-8 Cat. No.: P128906 Molecular Weight: 326.43 EC Number: 682-346-8 PubChem CID: 63090

GRADE & PURITY 100 ug/mL in Isooctane

Synonyms

3,3',4,4',5-Pentachlorobiphenyl|57465-28-8|PCB 126|3,4,5,3',4'-Pentachlorobiphenyl|3,3',4,4',5-Pentachloro-1,1'-biphenyl|3,4,3',4',5'-Pentachlorobiphenyl|CCRIS 8862|UNII-TSH69IA9XF|TSH69IA9XF|1,2,3-trichloro-5-(3,4-dichlorophenyl)benzene|BRN 4190261|PCB12

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

3, 3', 4, 4', 5-Pentachlorobiphenyl | 57465-28-8 | PCB 126 | 3, 4, 5, 3', 4'-Pentachlorobiphenyl | 3, 3', 4, 4', 5-Pentachloro-1, 1'-biphenyl | 3, 4, 3', 4', 5'-Pentachlorobiphenyl | CCRIS 8862 | UNII-TSH69IA9XF | TSH69IA9XF | 1, 2, 3-trichloro-5-(3, 4-dichlorophenyl)benzene | BRN 4190261 | PCB12

Specifications & Purity

100 ug/mL in Isooctane

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Pubchem Sid: 508808592
• Canonical Smiles: C1=CC(=C(C=C1C2=CC(=C(C(=C2)Cl)Cl)Cl)Cl)Cl
• IUPAC Name: 1,2,3-trichloro-5-(3,4-dichlorophenyl)benzene
• InChIKey: REHONNLQRWTIFF-UHFFFAOYSA-N
• INCHI: 1S/C12H5Cl5/c13-8-2-1-6(3-9(8)14)7-4-10(15)12(17)11(16)5-7/h1-5H
• Isomeric SMILES: C1=CC(=C(C=C1C2=CC(=C(C(=C2)Cl)Cl)Cl)Cl)Cl
• PubChem CID: 63090
• UN Number: 1262
• Packing Group: II
• Molecular Weight: 326.43

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Biphenyls and derivatives
        • Level5 Chlorinated biphenyls
          • Level6 Polychlorinated biphenyls

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Biphenyls and derivatives
• Intermediate Tree Nodes: Chlorinated biphenyls
• Direct Parent: Polychlorinated biphenyls
• Alternative Parents: Dichlorobenzenes Aryl chlorides Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Polychlorinated biphenyl - 1,2-dichlorobenzene - Halobenzene - Chlorobenzene - Aryl halide - Aryl chloride - Hydrocarbon derivative - Organochloride - Organohalogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as polychlorinated biphenyls. These are organic compounds containing at least two chlorine atoms attached to either benzene ring of the biphenyl moiety.
• External Descriptors: Non-ortho (coplanar) PCBs

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

CYP1B1 Tchem Cytochrome P450 1B1 (1 Activities)

Discover Target: CYP1B1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

AHR Tclin Aryl hydrocarbon receptor (1 Activities)

Discover Target: AHR

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

CYP1B1 Tchem Cytochrome P450 1B1 (1148 Activities)

Discover Target: CYP1B1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

AHR Tclin Aryl hydrocarbon receptor (1071 Activities)

Discover Target: AHR

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYP1A1 Tchem Cytochrome P450 1A1 (1169 Activities)

Discover Target: CYP1A1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)

Discover Target: CYP1A2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Abcb1b P-glycoprotein 1 (174 Activities)

Discover Target: Abcb1b

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 326.400 g/mol
• XLogP3: 7.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 1
• Exact Mass: 325.88 Da
• Monoisotopic Mass: 323.883 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 247.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

References

1. Hangjun Zhang, Xiaojun Jiang, Liping Lu, Wenfeng Xiao.  (2015)  Biodegradation of polychlorinated biphenyls (PCBs) by the novel identified cyanobacterium Anabaena PD-1.  PLoS One,  10  (7): (e0131450).  [PMID:26177203] [10.1371/journal.pone.0131450]

2. Dandan Li, Jun Zhu, Man Wang, Wentao Bi, Xiaohua Huang, David Da Yong Chen.  (2017)  Extraction of trace polychlorinated biphenyls in environmental waters by well-dispersed velvet-like magnetic carbon nitride nanocomposites.  JOURNAL OF CHROMATOGRAPHY A,      [PMID:28249718] [10.1016/j.chroma.2017.02.048]

3. Shenglin Peng, Jianping Huang, Kun Gao, Fengrong Nie, Zhen Peng, Yimin Cheng, Jin Hu.  (2026)  Co-exposure to polystyrene nanoplastics and 3, 3’, 4, 4’, 5-pentachlorobiphenyl induces synergistic toxicity in human sperm.  REPRODUCTIVE TOXICOLOGY,      [PMID:] [10.1016/j.reprotox.2026.109227]