Iso-Propyl paraben
Synonyms: "Isopropyl 4-hydroxybenzoate", "Isopropylparaben","Isopropyl p-hydroxybenzoate", "isopropyl paraben", "propan-2-yl 4-hydroxybenzoate", "p-Hydroxybenzoic acid isopropyl ester", "Isopropylhydroxybenzoate", "4-Hydroxybenzoic Acid Isopropyl Ester", "p-Oxybenzoesaureisopropylester", "Benzoic acid, 4-hydroxy-, 1-methylethyl ester", "1-Methylethyl 4-hydroxybenzoate", "Isopropyl-4-hydroxybenzoate", "A6EOX47QK0", "1-Methylethyl-4-hydroxybenzoate"
Source: Iso-Propyl paraben is a paraben preservative, which is used in cosmetics and personal are products.
Identifiers:
IUPAC Name: propan-2-yl 4-hydroxybenzoate
CAS Number: 4191-73-5
PubChem ID: 20161
InChiKey: CMHMMKSPYOOVGI-UHFFFAOYSA-N
Canonical SMILES: CC(C)OC(=O)C1=CC=C(C=C1)O
Structural Properties:
Molecular Formula: C10H12O3
Molecular Weight: 180.2
Pharmacophore Features:
Number of bond donors: 1
Number of bond acceptors: 3
Number of atoms different from hydrogen: 13
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3D structure (.sdf)
3D structure (.mol2)
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3D structure (.pdbqt)
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Evidence Supporting This Chemical as an Emerging Contaminant
Cesen, M., Heath, D., Krivec, M., Kosmrlj, J., Kosjek, T., & Heath, E. (2018). Seasonal and spatial variations in the occurrence, mass loadings and removal of compounds of emerging concern in the Slovene aqueous environment and environmental risk assessment. Environmental pollution, 242, 143-154.
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