2,3,5,6-Tetrachlorophenol - analytical standard , CAS No.935-95-5

CAS: 935-95-5 Cat. No.: T114092 Molecular Weight: 231.89 Beilstein Registry Number: 2049586 EC Number: 213-310-8 PubChem CID: 13636

GRADE & PURITY Analytical standard

Synonyms

HSDB 6766 | AKOS015850364 | TETRACHLOROPHENOLS | 2,3,5,6-Tetrachlorophenol 10 microg/mL in Cyclohexane | 2,3,5,6-Tetrachlorophenol 100 microg/mL in Cyclohexane | BDBM92750 | KEWNKZNZRIAIAK-UHFFFAOYSA- | 2,3,5,6-TETRACHLOROPHENOL [HSDB] | BS-53305 | DTXCID

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

HSDB 6766 | AKOS015850364 | TETRACHLOROPHENOLS | 2, 3, 5, 6-Tetrachlorophenol 10 microg/mL in Cyclohexane | 2, 3, 5, 6-Tetrachlorophenol 100 microg/mL in Cyclohexane | BDBM92750 | KEWNKZNZRIAIAK-UHFFFAOYSA- | 2, 3, 5, 6-TETRACHLOROPHENOL [HSDB] | BS-53305 | DTXCID

Specifications & Purity

analytical standard

Storage

Room temperature

Shipped In

Normal

Grade

Analytical standard

Names and Identifiers

• Canonical Smiles: C1=C(C(=C(C(=C1Cl)Cl)O)Cl)Cl
• IUPAC Name: 2,3,5,6-tetrachlorophenol
• InChIKey: KEWNKZNZRIAIAK-UHFFFAOYSA-N
• INCHI: 1S/C6H2Cl4O/c7-2-1-3(8)5(10)6(11)4(2)9/h1,11H
• Isomeric SMILES: C1=C(C(=C(C(=C1Cl)Cl)O)Cl)Cl
• WGK Germany: 3
• RTECS: SM9450000
• PubChem CID: 13636
• UN Number: 2811
• Packing Group: I
• Molecular Weight: 231.89
• Beilstein: 2049586

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenols
      • Subclass Halophenols
        • Level5 Chlorophenols
          • Level6 O-chlorophenols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenols
• Subclass: Halophenols
• Intermediate Tree Nodes: Chlorophenols
• Direct Parent: O-chlorophenols
• Alternative Parents: M-chlorophenols Chlorobenzenes 1-hydroxy-4-unsubstituted benzenoids Aryl chlorides Organooxygen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 2-chlorophenol - 3-chlorophenol - 1-hydroxy-4-unsubstituted benzenoid - Halobenzene - Chlorobenzene - Monocyclic benzene moiety - Aryl halide - Aryl chloride - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organochloride - Organohalogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as o-chlorophenols. These are chlorophenols carrying a iodine at the C2 position of the benzene ring.
• External Descriptors: tetrachlorophenol

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

NR3C1 Tclin Glucocorticoid receptor (14987 Activities)

Discover Target: NR3C1

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

TSHR Tclin Thyroid stimulating hormone receptor (29986 Activities)

Discover Target: TSHR

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

PPARA Tclin Peroxisome proliferator-activated receptor alpha (9197 Activities)

Discover Target: PPARA

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

CXCL8 Tchem Interleukin-8 (642 Activities)

Discover Target: CXCL8

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

CASP1 Tchem Caspase-1 (6235 Activities)

Discover Target: CASP1

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

HSD17B10 Tchem Endoplasmic reticulum-associated amyloid beta-peptide-binding protein (20669 Activities)

Discover Target: HSD17B10

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

Associated Targets(non-human)

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

• Boil Point(°C): 164°C
• Melt Point(°C): 114-116°C
• Molecular Weight: 231.900 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 231.883 Da
• Monoisotopic Mass: 229.886 Da
• Topological Polar Surface Area: 20.200 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 129.000
• 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. Xu Shichao, Wu Haifeng, Liu Siyuan, Du Peidong, Wang Hui, Yang Haijun, Xu Wenjie, Chen Shuangming, Song Li, Li Jikun, Shi Xinghua, Wang Zhen-Gang.  (2023)  A supramolecular metalloenzyme possessing robust oxidase-mimetic catalytic function.  Nature Communications,  14  (1): (1-14).  [PMID:37419896] [10.1038/s41467-023-39779-6]