2,2',4,4'-tetrahydroxybenzil

Synonyms: "1,2-bis(2,4-dihydroxyphenyl)ethane-1,2-dione", "beta-resorcil"

Source: 2,2',4,4'-tetrahydroxybenzil is a diphenyl derivative, which is a starting material for the production of polychlorinated biphenyls (PCBs) that are used as dielectric fluids and heat transfer agents.

Identifiers:

IUPAC Name: 1,2-bis(2,4-dihydroxyphenyl)ethane-1,2-dione
CAS Number: 5394-98-9
PubChem ID: 219592
InChiKey: NGWYJYHAFLMHNW-UHFFFAOYSA-N
Canonical SMILES: C1=CC(=C(C=C1O)O)C(=O)C(=O)C2=C(C=C(C=C2)O)O

Structural Properties:

Molecular Formula: C14H10O6
Molecular Weight: 274.226

Pharmacophore Features:

Number of bond donors: 4
Number of bond acceptors: 6
Number of atoms different from hydrogen: 20

Downloads

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

Toxicological Information

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


Blair RM, Fang H, Branham WS, Hass BS, Dial SL, Moland CL, Tong W, Shi L, Perkins R, Sheehan DM. 2000. The estrogen receptor relative binding affinities of 188 natural and xenochemicals: structural diversity of ligands. Toxicol Sci 54(1):138-153.

External Links

2D-structure

3D-structure