HPTE - Moligand™, ≥97% , Antagonist of Estrogen receptor-β, CAS No.2971-36-0, Antagonist of Estrogen receptor-β

CAS: 2971-36-0 Cat. No.: H610858 Formula: C₁₄H₁₁Cl₃O₂ Molecular Weight: 317.59 EC Number: 623-854-1 PubChem CID: 76302

GRADE & PURITY Moligand™, ≥97%

Synonyms

BIDD:ER0088 | 4,4'-(2,2,2-Trichloroethylidene)bisphenol | FT-0663306 | Tox21_201736 | Phenol, 4,4'-(2,2,2-trichloroethylidene)bis- | 3-06-00-05436 (Beilstein Handbook Reference) | Phenol, 4,4'-(2,2,2-trichloroethylidene)di- | Phenol,4,4'-(2,2,2-trichloroe

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

BIDD:ER0088 | 4,4'-(2,2,2-Trichloroethylidene)bisphenol | FT-0663306 | Tox21_201736 | Phenol, 4,4'-(2,2,2-trichloroethylidene)bis- | 3-06-00-05436 (Beilstein Handbook Reference) | Phenol, 4,4'-(2,2,2-trichloroethylidene)di- | Phenol,4,4'-(2,2,2-trichloroe

Specifications & Purity

Moligand™, ≥97%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Grade

Moligand™

Action Type

ANTAGONIST

Mechanism of action

Antagonist of Estrogen receptor-β

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 528764820
• Canonical Smiles: C1=CC(=CC=C1C(C2=CC=C(C=C2)O)C(Cl)(Cl)Cl)O
• IUPAC Name: 4-[2,2,2-trichloro-1-(4-hydroxyphenyl)ethyl]phenol
• InChIKey: IUGDILGOLSSKNE-UHFFFAOYSA-N
• INCHI: 1S/C14H11Cl3O2/c15-14(16,17)13(9-1-5-11(18)6-2-9)10-3-7-12(19)8-4-10/h1-8,13,18-19H
• Isomeric SMILES: C1=CC(=CC=C1C(C2=CC=C(C=C2)O)C(Cl)(Cl)Cl)O
• PubChem CID: 76302
• Molecular Weight: 317.59

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Diphenylmethanes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Diphenylmethanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylmethanes
• Alternative Parents: 1-hydroxy-2-unsubstituted benzenoids Organooxygen compounds Organochlorides Hydrocarbon derivatives Alkyl chlorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diphenylmethane - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organochloride - Organohalogen compound - Alkyl halide - Alkyl chloride - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
• External Descriptors: bisphenol

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 (2 Activities)

Discover Target: ESR1

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

ESR2 Tclin Estrogen receptor beta (4 Activities)

Discover Target: ESR2

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

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

AR Tclin Androgen Receptor (11781 Activities)

Discover Target: AR

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

ESR2 Tclin Estrogen receptor beta (9272 Activities)

Discover Target: ESR2

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

Associated Targets(non-human)

Plasmodium falciparum (966862 Activities)

Explore this target

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: DMSO (Slightly)；alcohol(Slightly)
• Sensitivity: Hygroscopic
• Molecular Weight: 317.600 g/mol
• XLogP3: 4.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 315.982 Da
• Monoisotopic Mass: 315.982 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 255.000
• 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. Xiaoqi Li, Shuyuan Du, Fangyuan Tian, Minglu Wang, Ying Wang, Hongyan Zhang, Liguo Zang.  (2022)  Screening of Estrogenic-Disrupting Compounds in Dairy Products Based on the Estrogen Receptor Cocktail.  Foods,  11  (9): (1178).  [PMID:35563901] [10.3390/foods11091178]

2. Xiaoqi Li, Xiaofan Liu, Zhenzhen Jia, Tian Wang, Hongyan Zhang.  (2020)  Screening of estrogenic endocrine-disrupting chemicals in meat products based on the detection of vitellogenin by enzyme-linked immunosorbent assay.  CHEMOSPHERE,      [PMID:33297196] [10.1016/j.chemosphere.2020.128251]

3. Zhang Jie, Li Tiezhu, Wang Tuoyi, Yuan Cuiping, Zhong Shuning, Guan Tianzhu, Li Zhuolin, Wang Yongzhi, Yu Hansong, Luo Quan, Wang Yongjun, Zhang Tiehua.  (2017)  Estrogenicity of halogenated bisphenol A: in vitro and in silico investigations.  ARCHIVES OF TOXICOLOGY,  92  (3): (1215-1223).  [PMID:29152682] [10.1007/s00204-017-2127-2]