indenestrol B

Synonyms: "indenoestrol B", "(-)-indenestrol B", "1-ethyl-2-(4-hydroxyphenyl)-3-methyl-1H-inden-5-ol"

Source: indenestrol B is a metabolite of diethylstilbestrol (DES), a potent synthetic estrogen.

Identifiers:

IUPAC Name: 1-ethyl-2-(4-hydroxyphenyl)-3-methyl-1H-inden-5-ol
CAS Number: 38028-27-2
PubChem ID: 114716
InChiKey: HJVFIQKBLPQQDY-UHFFFAOYSA-N
Canonical SMILES: CCC1C2=C(C=C(C=C2)O)C(=C1C3=CC=C(C=C3)O)C

Structural Properties:

Molecular Formula: C18H18O2
Molecular Weight: 266,3343

Pharmacophore Features:

Number of bond donors: 2
Number of bond acceptors: 2
Number of atoms different from hydrogen: 20

Downloads

2D structure (.sdf)
3D structure (.sdf)
3D structure (.mol2)
3D structure (.pdb)
3D structure (.pdbqt)

Search Similar molecules

Similarity from: % to %

Toxicological Information

ACToR (Aggregated Computational Toxicology Resource)

CCRIS (Chemical Carcinogenesis Research Information System)

Evidence Supporting This Chemical as an Endocrine Disruptor
TEDX List of Potential Endocrine Disruptors


Soto AM, Sonnenschein C, Chung KL, Fernandez MF, Olea N, Serrano FO. 1995. The E-SCREEN assay as a tool to identify estrogens: An update on estrogenic environmental pollutants. Environ Health Perspect 103 (Suppl. 7):113-122.

External Links

Keywords


2D-structure

3D-structure

Jmol viewer