Carbadox

Synonyms: Mecadox, "Getroxel", "N-[(E)-(1-hydroxy-4-oxido-quinoxalin-4-ium-2-ylidene)methyl]iminocarbamic acid methyl ester", "methyl N-[(E)-(1-hydroxy-4-oxidoquinoxalin-4-ium-2-ylidene)methyl]iminocarbamate"

Source: Carbadox is a veterinary antibiotic and is widely used for swine production, to improve feed efficiency and prevent enteric diseases

Identifiers:

IUPAC Name: methyl N-[(E)-(1,4-dioxidoquinoxaline-1,4-diium-2-yl)methylideneamino]carbamate
CAS Number: 05/07/6804
PubChem ID: 135511839
InChiKey: OVGGLBAWFMIPPY-WUXMJOGZSA-N
Canonical SMILES: COC(=O)NN=CC1=[N+](C2=CC=CC=C2[N+](=C1)[O-])[O-]

Structural Properties:

Molecular Formula: C₁₁H₁₀N₄O₄
Molecular Weight: 262,220

Pharmacophore Features:

Number of bond donors: 1
Number of bond acceptors: 5
Number of atoms different from hydrogen: 19

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2D structure (.sdf)
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Evidence Supporting This Chemical as an Emerging Contaminant

Bernot, M. J., Becker, J. C., Doll, J., & Lauer, T. E. (2016). A national reconnaissance of trace organic compounds (TOCs) in United States lotic ecosystems. Science of the Total Environment, 572, 422-433.

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2D-structure

3D-structure