2,3',4,4',5-Pentachlorobiphenyl Standard Solution - 35 μg/mL in Isooctane , CAS No.31508-00-6

CAS: 31508-00-6 Cat. No.: P141294 Molecular Weight: 326.4 EC Number: 621-375-2 PubChem CID: 35823

GRADE & PURITY 35 μg/mL in Isooctane

Synonyms

31508-00-6|2,3',4,4',5-PENTACHLOROBIPHENYL|PCB118|PCB 118|1,1'-Biphenyl, 2,3',4,4',5-pentachloro-|PCB No 118|3,4,2',4',5'-Pentachlorobiphenyl|PCB-118|Biphenyl, 2,3',4,4',5-pentachloro-|2,3',4,4',5-Pentachloro-1,1'-biphenyl|UNII-2B2AQE8U50|1,2,4-trichloro-

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

31508-00-6 | 2, 3', 4, 4', 5-PENTACHLOROBIPHENYL | PCB118 | PCB 118 | 1, 1'-Biphenyl, 2, 3', 4, 4', 5-pentachloro- | PCB No 118 | 3, 4, 2', 4', 5'-Pentachlorobiphenyl | PCB-118 | Biphenyl, 2, 3', 4, 4', 5-pentachloro- | 2, 3', 4, 4', 5-Pentachloro-1, 1'-biphenyl | UNII-2B2AQE8U50 | 1, 2, 4-trichloro-

Specifications & Purity

35 μg/mL in Isooctane

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: C1=CC(=C(C=C1C2=CC(=C(C=C2Cl)Cl)Cl)Cl)Cl
• IUPAC Name: 1,2,4-trichloro-5-(3,4-dichlorophenyl)benzene
• InChIKey: IUTPYMGCWINGEY-UHFFFAOYSA-N
• INCHI: 1S/C12H5Cl5/c13-8-2-1-6(3-10(8)15)7-4-11(16)12(17)5-9(7)14/h1-5H
• Isomeric SMILES: C1=CC(=C(C=C1C2=CC(=C(C=C2Cl)Cl)Cl)Cl)Cl
• PubChem CID: 35823
• Molecular Weight: 326.4

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: Mono-ortho 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)

VDR Tclin Vitamin D receptor (26531 Activities)

Discover Target: VDR

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

RXRA Tclin Retinoid X receptor alpha (3637 Activities)

Discover Target: RXRA

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: 7.100
• 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: 259.000
• 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. Juping Liu, Huawei Zhang, Shijuan Zhang, Wenwen Wang, Jinmao You.  (2020)  A new 3D COF with excellent fluorescence response for water and good adsorption performance for polychlorinated biphenyls.  MICROCHEMICAL JOURNAL,      [PMID:] [10.1016/j.microc.2020.104912]

2. 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]