octocrylene

Synonyms: 2-ethylhexyl 2-cyano-3,3-diphenylacrylate, "octocrilene", "2-cyano-3,3-diphenylacrylic acid 2-ethylhexyl ester", "2-ethylhexyl 2-cyano-3,3-diphenyl-2-acrylate", "2-ethylhexyl 2-cyano-3,3-diphenylprop-2-enoate", "2-Ethylhexyl 2-cyano-3,3-diphenyl-2-propenoate", "Octocrilene (INN)", "Octocrilene [INN]".

Source: Octocrylene is a commonly used UV-blocker and sunscreen ingredient.

Identifiers:

IUPAC Name: 2-ethylhexyl 2-cyano-3,3-diphenylprop-2-enoate
CAS Number: 6197-30-4
PubChem ID: 22571
InChiKey: FMJSMJQBSVNSBF-UHFFFAOYSA-N
Canonical SMILES: CCCCC(CC)COC(=O)C(=C(C1=CC=CC=C1)C2=CC=CC=C2)C#N

Structural Properties:

Molecular Formula: C₂₄H₂₇NO₂
Molecular Weight: 361.49

Pharmacophore Features:

Number of bond donors: 0
Number of bond acceptors: 3
Number of atoms different from hydrogen: 27

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Evidence Supporting This Chemical as an Emerging Contaminant

Montes-Grajales, D., Fennix-Agudelo, M., & Miranda-Castro, W. (2017). Occurrence of personal care products as emerging chemicals of concern in water resources: A review. Science of the Total Environment, 595, 601-614.

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2D-structure

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