1,3,7,8-Tetrachlorodibenzo-P-dioxin , CAS No.50585-46-1

CAS: 50585-46-1 Cat. No.: T667896 Molecular Weight: 322

Synonyms

1,3,7,8-TETRACHLORODIBENZO-P-DIOXIN | 1,3,7,8-Tetrachlorodibenzodioxin | Dibenzo-p-dioxin, 1,3,7,8-tetrachloro- | 1,3,7,8-Tetrachlorodibenzo-para-dioxin | Dibenzo(b,e)(1,4)dioxin, 1,3,7,8-tetrachloro- | 85WEE3RG9K | PCDD 44 | 1,3,7,8-Tetrachlorodibenzo-4-

Storage

Room temperature

Specifications

Synonyms

1, 3, 7, 8-TETRACHLORODIBENZO-P-DIOXIN | 1, 3, 7, 8-Tetrachlorodibenzodioxin | Dibenzo-p-dioxin, 1, 3, 7, 8-tetrachloro- | 1, 3, 7, 8-Tetrachlorodibenzo-para-dioxin | Dibenzo(b, e)(1, 4)dioxin, 1, 3, 7, 8-tetrachloro- | 85WEE3RG9K | PCDD 44 | 1, 3, 7, 8-Tetrachlorodibenzo-4-

Storage

Room temperature

Product Properties

• ALogP: 6.3

Names and Identifiers

• Canonical Smiles: C1=C(C=C(C2=C1OC3=CC(=C(C=C3O2)Cl)Cl)Cl)Cl
• IUPAC Name: 1,3,7,8-tetrachlorodibenzo-p-dioxin
• InChIKey: VPTDIAYLYJBYQG-UHFFFAOYSA-N
• INCHI: 1S/C12H4Cl4O2/c13-5-1-8(16)12-11(2-5)17-9-3-6(14)7(15)4-10(9)18-12/h1-4H
• Isomeric SMILES: C1=C(C=C(C2=C1OC3=CC(=C(C=C3O2)Cl)Cl)Cl)Cl
• Molecular Weight: 322
• Reaxy-Rn: 1320995
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1320995&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzodioxins
      • Subclass Benzo-p-dioxins
        • Level5 Dibenzo-p-dioxins
          • Level6 Chlorinated dibenzo-p-dioxins

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzodioxins
• Subclass: Benzo-p-dioxins
• Intermediate Tree Nodes: Dibenzo-p-dioxins
• Direct Parent: Chlorinated dibenzo-p-dioxins
• Alternative Parents: Diarylethers Benzenoids Aryl chlorides Oxacyclic compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Chlorinated-dibenzo-p-dioxin - Diaryl ether - Benzenoid - Aryl halide - Aryl chloride - Oxacycle - Ether - 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 chlorinated dibenzo-p-dioxins. These are organic compounds containing a chlorine atom attached to a dibenzo-p-dioxin 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: 322.000 g/mol
• XLogP3: 6.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 321.894 Da
• Monoisotopic Mass: 319.897 Da
• Topological Polar Surface Area: 18.500 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 316.000
• 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