Estrone-16,16-D2
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Basic information
- CAS
56588-58-0- Standard SMILES
[2H]C1([2H])C[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]2(C)C1=O- InChIKey
DNXHEGUUPJUMQT-XIMAIENTSA-N- Molecular formula
- C18H22O2
- Average molar mass
- 272.4 g/mol
- Monoisotopic mass
- 272.17453343
Names & identifiers
- Preferred name
- Estrone-16,16-D2
- IUPAC
- (8R,9S,13S,14S)-16,16-dideuterio-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one
- English name
- ESTRONE-16,16-D2
- Molecular formula
- C18H20D2O2
- Molecular weight
- 272.38
Names & synonyms
56588-58-0ESTRONE-16,16-D2Estrone-d2Estrone-d2-1(8R,9S,13S,14S)-16,16-dideuterio-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-oneEstra-1,3,5(10)-trien-17-one-16,16-d2, 3-hydroxy-; 3-Hydroxyestra-1,3,5(10)-trien-17-one-16,16-d2; 16,16-Dideutero-3-hydroxyestra-1,3,5(10)-trien-17-one; Estrone-(16,16-D2)orb2299700SCHEMBL6665824MSK2214D2TMIJ-0313DTXSID80629253Estrone D2 (16,16-D2)
Show more names
Estrogen-d2Aquacrine-d2Crystogen-d2Wynestron-d2Crinovaryl-d2WAY 164397-d2Cristallovar-d2[16,16-2H2]-Estrone
HY-B0234S4MSK2214D2-100AMSK2214D2-1000ADA-69970CS-0438516Estrone-d2 Solution in Acetonitrile, 100ug/mLF90859Estrone-d2 Solution in Acetonitrile, 1000ug/mL
Database identifiers
- CAS
56588-58-0- PubChem CID
- 22967916
- DTXSID
DTXSID80629253
Properties
Computed structural propertiesFilling in
- XLogP
- 3.1
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 418
Physicochemical properties
- Melting point
- 247 · 247 - 250°C (dec.)
- Boiling point
- 445.17 · 445.170±45.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.165 · 1.165±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- storage temp.
- -20 °C · -20°C Freezer
- solubility
- DMSO (Slightly), Methanol (Sparingly)
- form
- Solid
- pka
- 10.25 · 10.250±0.40(predicted)
- color
- Off-White to Pale Beige
Chemistry & industry
Applications
UsesIsotope labelled Estrone (E889050), which is a metabolite of 17β-Estradiol (E888000). During the metabolism, it is in rapid equilibrium with Estriol (E888960) and 17β-Estradiol (E888000) (1). Causes the feminization of male fish at human and animal waste sites (2).Drinking water contaminant candidate list 3 (CCL 3) compound as per United States Environmental Protection Agency (EPA), environmental, and food contaminants.
UsesA labelled metabolite of 17β-Estradiol.
Related reactions
0 records
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Compound notes
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