1,2,3,7,9-Pentachlorodibenzofuran , CAS No.83704-53-4

CAS: 83704-53-4 Cat. No.: P667914 Molecular Weight: 340.4

Synonyms

1,2,3,7,9-PENTACHLORODIBENZOFURAN | Dibenzofuran, 1,2,3,7,9-pentachloro | 97FAG97HI0 | 1,2,3,7,9-pentachlorodibenzo[b,d]furan | UNII-97FAG97HI0 | Dibenzofuran, 1,2,3,7,9-pentachloro- | PCDF 95 | DTXSID00232566 | JVUSEQPOWCBYNG-UHFFFAOYSA-N | BDBM50408311

Storage

Room temperature

Specifications

Synonyms

1, 2, 3, 7, 9-PENTACHLORODIBENZOFURAN | Dibenzofuran, 1, 2, 3, 7, 9-pentachloro | 97FAG97HI0 | 1, 2, 3, 7, 9-pentachlorodibenzo[b, d]furan | UNII-97FAG97HI0 | Dibenzofuran, 1, 2, 3, 7, 9-pentachloro- | PCDF 95 | DTXSID00232566 | JVUSEQPOWCBYNG-UHFFFAOYSA-N | BDBM50408311

Storage

Room temperature

Product Properties

• ALogP: 6.8

Names and Identifiers

• Canonical Smiles: C1=C(C=C(C2=C1OC3=CC(=C(C(=C32)Cl)Cl)Cl)Cl)Cl
• IUPAC Name: 1,2,3,7,9-pentachlorodibenzofuran
• InChIKey: JVUSEQPOWCBYNG-UHFFFAOYSA-N
• INCHI: 1S/C12H3Cl5O/c13-4-1-5(14)9-7(2-4)18-8-3-6(15)11(16)12(17)10(8)9/h1-3H
• Isomeric SMILES: C1=C(C=C(C2=C1OC3=CC(=C(C(=C32)Cl)Cl)Cl)Cl)Cl
• Molecular Weight: 340.4
• Reaxy-Rn: 7818143
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7818143&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzofurans
      • Subclass Dibenzofurans
        • Level5 Chlorinated dibenzofurans
          • Level6 Polychlorinated dibenzofurans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzofurans
• Subclass: Dibenzofurans
• Intermediate Tree Nodes: Chlorinated dibenzofurans
• Direct Parent: Polychlorinated dibenzofurans
• Alternative Parents: Benzenoids Aryl chlorides Heteroaromatic compounds Furans Oxacyclic compounds Organooxygen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Polychlorinated dibenzofuran - Benzenoid - Aryl halide - Aryl chloride - Heteroaromatic compound - Furan - Oxacycle - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organochloride - Organohalogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as polychlorinated dibenzofurans. These are organic compounds containing two or more chlorine atoms attached to a dibenzofuran moiety.
• External Descriptors: Not available

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)

AHR Tclin Aryl hydrocarbon receptor (1 Activities)

Discover Target: AHR

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 340.400 g/mol
• XLogP3: 6.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 339.86 Da
• Monoisotopic Mass: 337.863 Da
• Topological Polar Surface Area: 13.100 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 328.000
• 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