benzo[b]naphtho[2,1-d]thiophene

Synonyms: "1,2-benzo-9-thiafluorene", "benzo[a]dibenzothiophene", "naphtho[1,2-b]thianaphthene", "1,2-benzodiphenylene sulfide", "benzo(a)dibenzothiophene", "11-thiabenzo(a)fluorene", "naphtho(1,2-b)thianaphthene", "benzo(b)naphtho(2,1-D)thiophene", "naphtho[1,2-b][1]benzothiole", "3,4-benzodibenzothiophene", "1,2-benzodiphenylene sulphide", "benzo[d]naphtho[1,2-b]thiophene".

Source: Benzo[b]naphtho[2,1-d]thiophene is present in fossil fuels and is produced by incomplete combustion of organic material.

Identifiers:

IUPAC Name: naphtho[1,2-b][1]benzothiole
CAS Number: 239-35-0
PubChem ID: 9198
InChiKey: YEUHHUCOSQOCIX-UHFFFAOYSA-N
Canonical SMILES: C1=CC=C2C(=C1)C=CC3=C2SC4=CC=CC=C34

Structural Properties:

Molecular Formula: C₁₆H₁₀S
Molecular Weight: 234.316

Pharmacophore Features:

Number of bond donors: 0
Number of bond acceptors: 1
Number of atoms different from hydrogen: 17

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

Fertuck KC, Kumar S, Sikka HC, Matthews JB, Zacharewski TR. 2001. Interaction of PAH-related compounds with the alpha and beta isoforms of the estrogen receptor. Toxicol Lett 121(3):167-177. DOI: 10.1016/S0378-4274(01)00344-7. URL: http://www.sciencedirect.com/science/article/pii/S0378427401003447?via%3Dihub.