2,2',4,4',5,5'-Hexachlorobiphenyl - analytical standard , CAS No.35065-27-1

CAS: 35065-27-1 Cat. No.: P115158 Molecular Weight: 360.88 Beilstein Registry Number: 1990497 EC Number: 621-381-5

GRADE & PURITY Analytical standard

Synonyms

Q27115899 | ZRU0C9E32O | SMR000568460 | MLS001065598 | PCB 153- 2,2'-4,4',5,5'-hexachlorobiphenyl | PCB No. 153 100 microg/mL in Hexane | PCB153 | PCB-153 | 2,4,5,2',4',5'-Hexachlorobiphenyl | 2,4,5,2',4',5'-Hexachloro-Biphenyl | J-019850 | 2,2',4,4',5,5'

Storage

Store at 2-8°C

Shipped In

Wet ice,FedEx DG Service

Specifications

Synonyms

Q27115899 | ZRU0C9E32O | SMR000568460 | MLS001065598 | PCB 153- 2, 2'-4, 4', 5, 5'-hexachlorobiphenyl | PCB No. 153 100 microg/mL in Hexane | PCB153 | PCB-153 | 2, 4, 5, 2', 4', 5'-Hexachlorobiphenyl | 2, 4, 5, 2', 4', 5'-Hexachloro-Biphenyl | J-019850 | 2, 2', 4, 4', 5, 5'

Specifications & Purity

analytical standard

Storage

Store at 2-8°C

Shipped In

Wet ice, FedEx DG Service

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Analytical standard

Names and Identifiers

• Canonical Smiles: C1=C(C(=CC(=C1Cl)Cl)Cl)C2=CC(=C(C=C2Cl)Cl)Cl
• IUPAC Name: 1,2,4-trichloro-5-(2,4,5-trichlorophenyl)benzene
• InChIKey: MVWHGTYKUMDIHL-UHFFFAOYSA-N
• INCHI: 1S/C12H4Cl6/c13-7-3-11(17)9(15)1-5(7)6-2-10(16)12(18)4-8(6)14/h1-4H
• Isomeric SMILES: C1=C(C(=CC(=C1Cl)Cl)Cl)C2=CC(=C(C=C2Cl)Cl)Cl
• WGK Germany: 3
• UN Number: 3432
• Packing Group: II
• Molecular Weight: 360.88
• Beilstein: 1990497
• Reaxy-Rn: 1990497
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1990497&ln=

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: Chlorobenzenes Aryl chlorides Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Polychlorinated biphenyl - 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: hexachlorobiphenyl

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)

ESR1 Tclin Estrogen receptor alpha (17718 Activities)

Discover Target: ESR1

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

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

PPARG Tclin Peroxisome proliferator-activated receptor gamma (15191 Activities)

Discover Target: PPARG

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

THRB Tclin Thyroid hormone receptor beta-1 (7926 Activities)

Discover Target: THRB

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

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

NR1H4 Tclin Bile acid receptor FXR (6228 Activities)

Discover Target: NR1H4

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

NFKB1 Tclin Nuclear factor NF-kappa-B p105 subunit (1459 Activities)

Discover Target: NFKB1

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

TP53 Tchem Cellular tumor antigen p53 (48468 Activities)

Discover Target: TP53

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Homo sapiens (32628 Activities)

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

KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)

Discover Target: KDM4A

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

GMNN Tbio Geminin (128009 Activities)

Discover Target: GMNN

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

CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)

Discover Target: CBX1

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

Associated Targets(non-human)

Mapk1 MAP kinase ERK2 (650 Activities)

Discover Target: Mapk1

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

Plasmodium falciparum (966862 Activities)

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

lef Anthrax lethal factor (7585 Activities)

Discover Target: lef

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

Nfe2l2 Nuclear factor erythroid 2-related factor 2 (214 Activities)

Discover Target: Nfe2l2

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

Rorc Nuclear receptor ROR-gamma (89407 Activities)

Discover Target: Rorc

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

Mechanisms of Action

Chemical and Physical Properties

• Flash Point(°C): >100°C
• Molecular Weight: 360.900 g/mol
• XLogP3: 7.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 1
• Exact Mass: 359.841 Da
• Monoisotopic Mass: 357.844 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 258.000
• 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. Hao Li, Canyuan Lin, Ruhui Ma, Yuancai Chen.  (2023)  π–π stack driven competitive /complementary adsorption of aromatic compounds on MIL-53(Al).  CHEMOSPHERE,      [PMID:37402425] [10.1016/j.chemosphere.2023.139377]

2. Shuo Wang, Pengfei Li, Yehong Han, Haiyan Liu, Hongyuan Yan.  (2022)  Selective enrichment and determination of polychlorinated biphenyls in milk by solid-phase microextraction using molecularly imprinted phenolic resin fiber coating.  ANALYTICA CHIMICA ACTA,      [PMID:36089327] [10.1016/j.aca.2022.340328]

3. 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]