isoquinoline

Synonyms: "2-azanaphthalene", "2-benzazine", "benzo[c]pyridine", "isochinolin", "beta-quinoline", "benzo(c)pyridine", "2-benzanine", "3,4-benzopyridine".

Source: Isoquinoline is often found in biological natural products and utilized as a pharmacophore in drug discovery.

Identifiers:

IUPAC Name: isoquinoline
CAS Number: 119-65-3
PubChem ID: 8405
InChiKey: AWJUIBRHMBBTKR-UHFFFAOYSA-N
Canonical SMILES: C1=CC=C2C=NC=CC2=C1

Structural Properties:

Molecular Formula: C₉H₇N
Molecular Weight: 129.162

Pharmacophore Features:

Number of bond donors: 0
Number of bond acceptors: 1
Number of atoms different from hydrogen: 10

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

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

Benisek M, Blaha L, Hilscherova K. 2008. Interference of PAHs and their N-heterocyclic analogs with signaling of retinoids in vitro. Toxicol in Vitro 22(8):1909-1917. DOI: 10.1016/j.tiv.2008.09.009. URL: http://www.sciencedirect.com/science/article/pii/S0887233308002373?via%3Dihub.