Methotrexate

Synonyms: methotrexate, "Rheumatrex", "Abitrexate", "Amethopterin", "Metatrexan", "Hdmtx", "Trexall", "Mexate", "Methylaminopterinum", "Methotrexatum", "Antifolan", "Metotrexato", "Methylaminopterin", "(S)-2-(4-(((2,4-Diaminopteridin-6-yl)methyl)(methyl)amino)benzamido)pentanedioic acid", "Methotrexat", "Amethopterine", "Maxtrex", "Rasuvo", "L-Amethopterin", "A-Methopterin", "A-Methpterin", "Amethopterin L-", "Folex-Pfs", "Methotrexat-Ebewe", "N-Bismethylpteroylglutamic acid", "Methotrexate, L-", "Folex", "Methoxtrexate", "Emtexate", "Methotextrate"

Source: Methotrexate is a mainstay treatment for autoimmune and inflammatory conditions in the field of Dermatology.

Identifiers:

IUPAC Name: (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
CAS Number: 59-05-2
PubChem ID: 126941
InChiKey: FBOZXECLQNJBKD-ZDUSSCGKSA-N
Canonical SMILES: CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O

Structural Properties:

Molecular Formula: C₂₀H₂₂N₈O₅
Molecular Weight: 454,400

Pharmacophore Features:

Number of bond donors: 5
Number of bond acceptors: 12
Number of atoms different from hydrogen: 33

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Evidence Supporting This Chemical as an Emerging Contaminant

Riva, F., Castiglioni, S., Fattore, E., Manenti, A., Davoli, E., & Zuccato, E. (2018). Monitoring emerging contaminants in the drinking water of Milan and assessment of the human risk. International journal of hygiene and environmental health, 221(3), 451-457.

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2D-structure

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