Estrone sulfate

Synonyms: Estrone sulfate, "Estrone sulphate", "Estrone hydrogen sulfate", "Estrone 3-sulfate", "Premarin", "estrone-3-sulfate", "estrone-3-sulphate", "Conestoral", "3-Hydroxyestra-1,3,5(10)-trien-17-one hydrogen sulphate", "17-oxoestra-1,3,5(10)-trien-3-yl hydrogen sulfate", [(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate"

Source: Estrone sulfate is quantitatively the most important precursor of estradiol.

Identifiers:

IUPAC Name: [(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
CAS Number: 481-97-0
PubChem ID: 3001028
InChiKey: JKKFKPJIXZFSSB-CBZIJGRNSA-N
Canonical SMILES: CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4)OS(=O)(=O)O

Structural Properties:

Molecular Formula: C₁₈H₂₂O₅S
Molecular Weight: 350,400

Pharmacophore Features:

Number of bond donors: 1
Number of bond acceptors: 5
Number of atoms different from hydrogen: 24

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Evidence Supporting This Chemical as an Emerging Contaminant

Banjac, Z., Ginebreda, A., Kuzmanovic, M., Marc?, R., Nadal, M., Riera, J. M., & Barcel?, D. (2015). Emission factor estimation of ca. 160 emerging organic microcontaminants by inverse modeling in a Mediterranean river basin (Llobregat, NE Spain). Science of the Total Environment, 520, 241-252.

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