Estriol 3-sulfate

Synonyms: Estriol 3-sulfate, "Estriol-3-sulfate", "16alpha-Hydroxyestradiol 3-sulfate", "[(8R,9S,13S,14S,16R,17R)-16,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate"

Source: Estriol 3-sulfate is a conjugated metabolite of estriol that is present in high quantities during pregnancy.

Identifiers:

IUPAC Name: [(8R,9S,13S,14S,16R,17R)-16,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate
CAS Number: 481-95-8
PubChem ID: 66415
InChiKey: ZORQMBLUMWNJEQ-ZXXIGWHRSA-N
Canonical SMILES: CC12CCC3C(C1CC(C2O)O)CCC4=C3C=CC(=C4)OS(=O)(=O)O

Structural Properties:

Molecular Formula: C₁₈H₂₄O₆S
Molecular Weight: 368,400

Pharmacophore Features:

Number of bond donors: 3
Number of bond acceptors: 6
Number of atoms different from hydrogen: 25

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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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