Basic information
- CAS
6030-80-4- Standard SMILES
C[C@]12CC[C@H]3C(=CCc4cc(OC(=O)c5ccccc5)ccc43)[C@@H]1CCC2=O- InChIKey
UIXFQXUDHNMOTI-KJWPAHLWSA-N- Molecular formula
- C25H24O3
- Average molar mass
- 372.5 g/mol
- Monoisotopic mass
- 372.17254462
Names & identifiers
- Preferred name
- Equilin benzoate
- IUPAC
- [(9S,13S,14S)-13-methyl-17-oxo-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-yl] benzoate
- English name
- Equilin benzoate
- Molecular formula
- C25H24O3
- Molecular weight
- 372.46
Names & synonyms
Equilin benzoateRefChem:591017633-140-16030-80-4Equilin 3-BenzoateEquilin, benzoate[(9S,13S,14S)-13-methyl-17-oxo-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-yl] benzoateBRN 3172244Equilinbenzoat3-(Benzoyloxy)-estra-1,3,5(10),7-tetraen-17-one; 3-Hydroxy-estra-1,3,5(10),7-tetraen-17-one Benzoate3-Hydroxyestra-1,3,5(10),7-tetraen-17-one, benzoate3-09-00-00767 (Beilstein Handbook Reference)
Show more names
Equilin Impurity 103-Benzoyloxyestra-1,3,5(10),7-tetren-17-one1,3,5(10), 7-ESTRATETRAEN-3-OL-17-ONE BENZOATE3-hydroxyestra-1,3,5(10),7-tetraen-17-one,benzoateEstra-1,3,5(10),7-tetraen-17-one, 3-(benzoyloxy)- (9CI)
SCHEMBL7996437DTXSID70975711AKOS01588940117-Oxoestra-1(10),2,4,7-tetraen-3-yl benzoate
Database identifiers
- CAS
Properties
Computed structural properties
- XLogP
- 4.7
- Topological polar surface area
- 43.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 673
Physicochemical properties
- Melting point
- 193 · 193-196 °C(lit.)
- Boiling point
- 461.91 °C · 461.91°C (rough estimate)
- Density
- 1.0785 · 1.0785 (rough estimate)
- refractive index
- 1.546 · 1.5460 (estimate)
- form
- Solid
- color
- Off-white
- optical activity
- 22 · [α]22/D +225°, c = 1 in chloroform
- Symbol(GHS)
- 8 · GHS08
- Signal word
- Warning
- Hazard statements
- 351 · H351
- Precautionary statements
- 281 · P281
- Hazard Codes
- Xn
- Risk Statements
- 40 · 40
- Safety Statements
- 36 · 36
- WGK Germany
- 3 · 3
- RTECS
- 7875000 · KD7875000
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H351 (100%): Suspected of causing cancer [Warning Carcinogenicity]
P203, P280, P318, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesCarc. 2 (100%)
Safety data
- wgk
- 3
- rtecs
- KD7875000
- risk_code
- 40
- Signal word
- Warning
- Symbol(GHS)
- GHS08
- hazard_code
- Xn
- safety_code
- 36
- Hazard statements
- H351
- Precautionary statements
- P281
Chemistry & industry
Applications
UsesEstrogen derivative. Displays inhibiton activity towards pig liver steroid Δ4-5β-reductase.
Suppliers10 total
上海赛可锐生物科技有限公司021-58000709 13120558703 · [email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
上海维亦特生物科技有限公司15317051735 · [email protected]
天津希恩思生化科技有限公司400 638 7771 · [email protected]
凯试（上海）科技有限公司021-50135380 · [email protected]
BOC Sciences16314854226; +8616314854226 · [email protected]
BOC Sciences16314854226 · [email protected]
深圳聚合生化科技有限公司+86-400-002-6226 13028896684 · [email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
湖北清北云研医药科技有限责任公司18162595016; 18162595016 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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