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 Formule: C₁₄H₁₁Cl₃O₂ Poids moléculaire: 317.59 Numéro CE: 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

Synonymes

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

Spécifications et pureté

Moligand™, ≥97%

Conditions de stockage de stockage

Store at -20°C

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Grade

Moligand™

Type d'action

ANTAGONIST

Mécanisme d'action

Antagonist of Estrogen receptor-β

Pureté

≥97%

Noms et identifiants

• Pubchem Sid: 528764820
• Sourires canoniques: 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
• Isomères SMILES: C1=CC(=CC=C1C(C2=CC=C(C=C2)O)C(Cl)(Cl)Cl)O
• PubChem CID: 76302
• Poids moléculaire: 317.59

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: 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

Cibles associées (humaines)

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

Cibles associées (non humaines)

Plasmodium falciparum (966862 Activities)

Explore this target

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

Mécanismes d'action

Propriétés chimiques et physiques

• Solubilité: DMSO (Slightly)；alcohol(Slightly)
• Sensibilité: Hygroscopic
• Poids moléculaire: 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

Références

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]