Alfatradiol

Synonyms: 17alpha-Estradiol, "alpha-Estradiol", "Alfatradiol", "Epiestradiol", "Epiestrol", "17-alpha-Estradiol", "3,17-Dihydroxyestratriene", "17a-estradiol", "Estradiol-17alpha", "17", "A-estradiol", "17-Epiestradiol", "Estra-1,3,5(10)-triene-3,17alpha-diol", "17alpha estradiol", "(8R,9S,13S,14S,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol"

Source: Alfatradiol is a stereoisomer of the endogenous steroid hormone 17?-estradiol.

Identifiers:

IUPAC Name: (8R,9S,13S,14S,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CAS Number: 57-91-0
PubChem ID: 68570
InChiKey: VOXZDWNPVJITMN-SFFUCWETSA-N
Canonical SMILES: CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)O

Structural Properties:

Molecular Formula: C₁₈H₂₄O₂
Molecular Weight: 272,400

Pharmacophore Features:

Number of bond donors: 2
Number of bond acceptors: 2
Number of atoms different from hydrogen: 20

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Evidence Supporting This Chemical as an Emerging Contaminant

Pal, A., Gin, K. Y. H., Lin, A. Y. C., & Reinhard, M. (2010). Impacts of emerging organic contaminants on freshwater resources: review of recent occurrences, sources, fate and effects. Science of the total environment, 408(24), 6062-6069.

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2D-structure

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