Carbamazepine-10,11-epoxide

Synonyms: Carbamazepine epoxide, "Carbamazepine-10,11-epoxide", "Carbamazepine 10,11-epoxide", "10,11-Epoxycarbamazepine", "Carbamazepine 10,11-oxide", "1a,10b-dihydro-6h-dibenzo[b,f]oxireno[d]azepine-6-carboxamide", "1AH-dibenzo[b,f]oxireno[2,3-d]azepine-6(10bH)-carboxamide", "Carbamazepine-10,11-trans-dihydrodiol", "10,11-Dihydro-10,11-epoxycarbamazepine", "1a,10b-Dihydro-6H-dibenz(b,f)oxiren(d)azepine-6-carboxamide"

Source: Carbamazepine-10,11-epoxide is an active metabolite of carbamazepine.

Identifiers:

IUPAC Name: 3-oxa-11-azatetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5,7,9,12,14-hexaene-11-carboxamide
CAS Number: 36507-30-9
PubChem ID: 2555
InChiKey: ZRWWEEVEIOGMMT-UHFFFAOYSA-N
Canonical SMILES: C1=CC=C2C(=C1)C3C(O3)C4=CC=CC=C4N2C(=O)N

Structural Properties:

Molecular Formula: C₁₅H₁₂N₂O₂
Molecular Weight: 252,270

Pharmacophore Features:

Number of bond donors: 1
Number of bond acceptors: 2
Number of atoms different from hydrogen: 19

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Evidence Supporting This Chemical as an Emerging Contaminant

Rosal, R., Rodriguez, A., Perdigon-Melon, J. A., Petre, A., Garcia-Calvo, E., Gomez, M. J., ... & Fernandez-Alba, A. R. (2010). Occurrence of emerging pollutants in urban wastewater and their removal through biological treatment followed by ozonation. Water research, 44(2), 578-588.

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