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| CAS No.: | 517-09-9 |
|---|---|
| Name: | EQUILENIN |
| Article Data: | 18 |
| Molecular Structure: | |
|
|
|
| Formula: | C18H18 O2 |
| Molecular Weight: | 266.34 |
| Synonyms: | Equilenin(6CI); (+)-Equilenin; 3-Hydroxyestra-1,3,5(10),6,8-pentaen-17-one; E 400;Equilenine; NSC 9901; d-Equilenin |
| Density: | 1.242g/cm3 |
| Melting Point: | 258-259° |
| Boiling Point: | 472.6°Cat760mmHg |
| Flash Point: | 200.9°C |
| Solubility: | 1.52mg/L(25 oC) |
| Hazard Symbols: |
 F, Xn
|
| Risk Codes: | R11; R20/21/22; R36 |
| Safety: | Experimental reproductive effects. Questionable carcinogen with experimental tumorigenic data. When heated to decomposition it emits acrid smoke and irritating fumes. |
| PSA: | 37.30000 |
| LogP: | 3.94440 |
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- Total:19 Page 1 of 1 1
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Chemistry
Molecule structure of Equilenin (CAS NO.517-09-9) :
IUPAC Name: 3-hydroxy-13-methyl-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthren-17-one
Molecular Weight: 266.33432 g/mol
Molecular Formula: C18H18O2
Density: 1.242 g/cm3
Melting Point: 258.5 deg C
Boiling Point: 472.6 °C at 760 mmHg
Flash Point: 200.9 °C
Index of Refraction: 1.662
Molar Refractivity: 79.39 cm3
Molar Volume: 214.2 cm3
Polarizability: 31.47*10-24 cm3
Surface Tension: 54.7 dyne/cm
Enthalpy of Vaporization: 76.37 kJ/mol
Vapour Pressure: 1.48E-09 mmHg at 25 °C
log P (octanol-water): 3.930
Water Solubility: 1.52 mg/L
Atmospheric OH Rate Constant: 2.16E-10 cm3/molecule-sec
XLogP3-AA: 3.5
H-Bond Donor: 1
H-Bond Acceptor: 2
Tautomer Count: 6
Exact Mass: 266.13068
MonoIsotopic Mass: 266.13068
Topological Polar Surface Area: 37.3
Heavy Atom Count: 20
Complexity: 418
Canonical SMILES: CC12CCC3=C(C1CCC2=O)C=CC4=C3C=CC(=C4)O
InChI: InChI=1S/C18H18O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h2-5,10,16,19H,6-9H2,1H3
InChIKey: PDRGHUMCVRDZLQ-UHFFFAOYSA-N
EINECS: 208-230-5
Product Categories: Miscellaneous Natural Products
Storage Temp.: 2-8 °C
Uses
Equilenin (CAS NO.517-09-9) is a horse steroid. It is used as one of the components in Premarin.
Toxicity Data With Reference
| 1. | imp-gpg TDLo:1600 µg/kg:ETA,REP | BSBSAS Boletin de la Sociedad de Biologia de Santiago de Chile. 8 (1951),142. | ||
| 2. | imp-ham TDLo:640 mg/kg/38W-I:ETA | CNREA8 Cancer Research. 43 (1983),5200. | ||
| 3. | imp-gpg TD:17 mg/kg:ETA,REP | RBBIAL Revista Brasileira de Biologia. 5 (1945),1. |
Safety Profile
Experimental reproductive effects. Questionable carcinogen with experimental tumorigenic data. When heated to decomposition it emits acrid smoke and irritating fumes.
Hazard Codes: 
F, 
Xn
Risk Statements 11-20/21/22-36
R11: Highly flammable
R20/21/22: Harmful by inhalation, in contact with skin and if swallowed
R36:Irritating to eyes
Safety Statements: 16-26-36
S16: Keep away from sources of ignition
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
S36: Wear suitable protective clothing
RIDADR: UN 1648 3/PG 2
Specification
Equilenin (CAS NO.517-09-9) is also called 3-Hydroxyestra-1,3,5(10),6,8-pentaen-17-one ; 4-08-00-01420 (Beilstein Handbook Reference) ; BRN 2335367 ; CCRIS 9075 ; Equilenina [Spanish] ; Equilenine ; Estra-1,3,5(10),6,8-pentaen-17-one, 3-hydroxy- ; Isoequilenin ; NSC 9901 ; d-Equilenin .