dibenzothiophene

Synonyms: "dibenzothiophene", "diphenylene sulfide", "dibenzo[b,d]thiophene", "9-thiafluorene", "alpha-thiafluorene", "2,2'-biphenylylene sulfide", "dibenzo(b,d)thiophene", "[1,1'-biphenyl]-2,2'-diyl sulfide", "(1,1'-biphenyl)-2,2'-diyl sulfide", "benzo[b]benzo[b]thiophene".

Source: Dibenzothiophene is a source of residual sulfur in gasoline.

Identifiers:

IUPAC Name: dibenzothiophene
CAS Number: 132-65-0
PubChem ID: 3023
InChiKey: IYYZUPMFVPLQIF-UHFFFAOYSA-N
Canonical SMILES: C1=CC=C2C(=C1)C3=CC=CC=C3S2

Structural Properties:

Molecular Formula: C₁₂H₈S
Molecular Weight: 184.256

Pharmacophore Features:

Number of bond donors: 0
Number of bond acceptors: 1
Number of atoms different from hydrogen: 13

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

Brinkmann M, Maletz S, Krauss M, Bluhm K, Schiwy S, Kuckelkorn J, Tiehm A, Brack W, Hollert H. 2014. Heterocyclic aromatic hydrocarbons show estrogenic activity upon metabolization in a recombinant transactivation assay. Environ Sci Technol 48(10):5892-5901. DOI: 10.1021/es405731j. URL: http://pubs.acs.org/doi/abs/10.1021/es405731jIncardona JP, Collier TK, Scholz NL. 2004. Defects in cardiac function precede morphological abnormalities in fish embryos exposed to polycyclic aromatic hydrocarbons. Toxicol Appl Pharmacol 196(2):191-205. DOI: 10.1016/j.taap.2003.11.026. URL: https://www.sciencedirect.com/science/article/pii/S0041008X04000110?via%3DihubPetersen K, Tollefsen KE. 2011. Assessing combined toxicity of estrogen receptor agonists in a primary culture of rainbow trout (Oncorhynchus mykiss) hepatocytes. Aquat Toxicol 101(1):186-195. DOI: 10.1016/j.aquatox.2010.09.018. URL: https://www.sciencedirect.com/science/article/pii/S0166445X10004017.