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Basic Information
CAS No.: 16680-47-0
Name: Estra-1,3,5(10),7-tetraen-17-one, 3-(sulfooxy)-, sodium salt
Molecular Structure:
Molecular Structure of 16680-47-0 (Estra-1,3,5(10),7-tetraen-17-one, 3-(sulfooxy)-, sodium salt)
Formula: C18H20 O5 S . Na
Molecular Weight: 370.402
Synonyms: Equilin,sulfate, sodium salt (6CI); Estra-1,3,5(10),7-tetraen-17-one, 3-(sulfooxy)-, sodiumsalt (9CI); Estra-1,3,5(10),7-tetraen-17-one, 3-hydroxy-, hydrogen sulfate,sodium salt (8CI); Equilin sodium sulfate; Sodium equilin 3-monosulfate; Sodiumequilin sulfate
Density: g/cm3
Melting Point: 159-161°C
Boiling Point: °Cat760mmHg
Flash Point: °C
Safety: Confirmed carcinogen. When heated to decomposition it emits toxic fumes of SOx.
PSA: 91.88000
LogP: 3.95170
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  • sodium,[(9S,13S,14S)-13-methyl-17-oxo-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfate

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    sodium,[(9S,13S,14S)-13-methyl-17-oxo-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfate

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    Estra-1,3,5(10),7-tetraen-17-one, 3-(sulfooxy)-, sodium salt

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  • Estra-1,3,5(10),7-tetraen-17-one,3-(sulfooxy)-, sodium salt (1:1)

  • Casno:

    16680-47-0

    Estra-1,3,5(10),7-tetraen-17-one,3-(sulfooxy)-, sodium salt (1:1)

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Chemistry

Empirical Formula: C18H19NaO5S
Molecular Weight: 370.3952 
EINECS: 240-727-2 
Structure of Equilin sodium sulfate (CAS NO.16680-47-0):
             
IUPAC Name of Equilin sodium sulfate (CAS NO.16680-47-0): Sodium[(9S,13S,14S)-13-methyl-17-oxo-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfate
Canonical SMILES: CC12CCC3C(=CCC4=C3C=CC(=C4)OS(=O)(=O)[O-])C1CCC2=O.[Na+]
Isomeric SMILES: C[C@]12CC[C@H]3C(=CCC4=C3C=CC(=C4)OS(=O)(=O)[O-])[C@@H]1CCC2=O.[Na+]
InChI: InChI=1S/C18H20O5S.Na/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19;/h3-5,10,14,16H,2,6-9H2,1H3,(H,20,21,22);/q;+1/p-1/t14-,16+,18+;/m1./s1
InChIKey: QTTMOCOWZLSYSV-QWAPEVOJSA-M
 

Consensus Reports

NTP 10th Report on Carcinogens.

Safety Profile

Confirmed carcinogen. When heated to decomposition it emits toxic fumes of SOx.

Specification

 Equilin sodium sulfate ,its cas register number is 16680-47-0. It also can be called Sodium equilin sulfate ; 17-Oxoestra-1,3,5(10),7-tetraen-3-yl sodium sulfate ; and Estra-1,3,5(10),7-tetraen-17-one, 3-(sulfooxy)-, sodium salt . Equilin sodium sulfate (CAS NO.16680-47-0) is an estrogenic steroid produced by horses. It has a total of four double bonds in the A- and B-ring. High concentration of euilin is found in the URINE of pregnant mares.