caffeine

Synonyms: guaranine, "thein", "methyltheobromine", "alert-pep", "caffein"

Source: caffeine is a drug that is naturally produced in the leaves and seeds of many plants, such as coffee and tea. It's also produced artificially and added to certain foods e.g. soft drinks.

Identifiers:

IUPAC Name: 1,3,7-trimethylpurine-2,6-dione
CAS Number: 58-08-2
PubChem ID: 2519
InChiKey: RYYVLZVUVIJVGH-UHFFFAOYSA-N
Canonical SMILES: CN1C=NC2=C1C(=O)N(C(=O)N2C)C

Structural Properties:

Molecular Formula: C₈H₁₀N₄O₂
Molecular Weight: 194.19

Pharmacophore Features:

Number of bond donors: 0
Number of bond acceptors: 3
Number of atoms different from hydrogen: 14

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Evidence Supporting This Chemical as an Emerging Contaminant

?lvarez, S., Ribeiro, R. S., Gomes, H. T., Sotelo, J. L., & Garc?a, J. (2015). Synthesis of carbon xerogels and their application in adsorption studies of caffeine and diclofenac as emerging contaminants.?Chemical Engineering Research and Design,?95, 229-238.

Huang, Z., Gong, B., Huang, C. P., Pan, S. Y., Wu, P., Dang, Z., & Chiang, P. C. (2019). Performance evaluation of integrated adsorption-nanofiltration system for emerging compounds removal: Exemplified by caffeine, diclofenac and octylphenol. Journal of environmental management, 231, 121-128.

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