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CAS No.: | 16680-47-0 |
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Name: | Estra-1,3,5(10),7-tetraen-17-one, 3-(sulfooxy)-, sodium salt |
Molecular Structure: | |
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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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
NTP 10th Report on Carcinogens.
Confirmed carcinogen. When heated to decomposition it emits toxic fumes of SOx.
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.