O-Desmethyldiltiazem

Synonyms: o-desmethyldiltiazem

Source: O-Desmethyldiltiazem is a metabolite of diltiazem.

Identifiers:

IUPAC Name: [(2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate
CAS Number: 84903-78-6
PubChem ID: 25834477
InChiKey: ALISTFINEQANJP-UXHICEINSA-N
Canonical SMILES: CC(=O)OC1C(SC2=CC=CC=C2N(C1=O)CCN(C)C)C3=CC=C(C=C3)O

Structural Properties:

Molecular Formula: C₂₁H₂₄N₂O₄S
Molecular Weight: 400,500

Pharmacophore Features:

Number of bond donors: 1
Number of bond acceptors: 6
Number of atoms different from hydrogen: 28

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Evidence Supporting This Chemical as an Emerging Contaminant

Estrada-Arriaga, E. B., Cort?s-Mu?oz, J. E., Gonz?lez-Herrera, A., Calder?n-M?lgora, C. G., de Lourdes Rivera-Huerta, M., Ram?rez-Camperos, E., ... & Mart?n-Dom?nguez, A. (2016). Assessment of full-scale biological nutrient removal systems upgraded with physico-chemical processes for the removal of emerging pollutants present in wastewaters from Mexico. Science of the Total Environment, 571, 1172-1182.

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2D-structure

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