TCDD   

GtoPdb Ligand ID: 9642

Synonyms: 2,3,7,8-Tetrachlorodibenzo-p-dioxin | Dioxin
Compound class: Synthetic organic
Comment: 2,3,7,8-tetrachlorodibenzo-p-dioxin (TCDD), one of the most potent non-genotoxic tumor-promoting substances known. TCDD toxicity is primarily mediated through the aryl hydrocarbon receptor (AhR) where it acts as a high-affinity ligand.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 0
Hydrogen bond donors 0
Rotatable bonds 0
Topological polar surface area 18.46
Molecular weight 319.9
XLogP 5.18
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES Clc1cc2Oc3cc(Cl)c(cc3Oc2cc1Cl)Cl
Isomeric SMILES Clc1cc2Oc3cc(Cl)c(cc3Oc2cc1Cl)Cl
InChI InChI=1S/C12H4Cl4O2/c13-5-1-9-10(2-6(5)14)18-12-4-8(16)7(15)3-11(12)17-9/h1-4H
InChI Key HGUFODBRKLSHSI-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
2,3,7,8-tetrachlorodibenzo-p-dioxin
Synonyms
2,3,7,8-Tetrachlorodibenzo-p-dioxin | Dioxin
Database Links
CAS Registry No. 1746-01-6
ChEBI CHEBI:28119
ChEMBL Ligand CHEMBL30327
GtoPdb PubChem SID 340590272
PubChem CID 15625
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Search UniChem for chemical match using the InChIKey HGUFODBRKLSHSI-UHFFFAOYSA-N
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Wikipedia 2,3,7,8-Tetrachlorodibenzodioxin