Basic information
- CAS
20592-42-1- Standard SMILES
CC(=O)OC1=CCC2C3CCc4cc(OC(C)=O)ccc4C3CCC12C- InChIKey
KPJNGUPMJAHAND-UHFFFAOYSA-N- Molecular formula
- C22H26O4
- Average molar mass
- 354.4 g/mol
- Monoisotopic mass
- 354.18310931
Names & identifiers
- Preferred name
- Estra-1,3,5(10),16-tetraene-3,17-diol diacetate
- IUPAC
- (3-acetyloxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl) acetate
- English name
- estra-1,3,5(10),16-tetraene-3,17-diol diacetate
- Molecular formula
- C22H26O4
- Molecular weight
- 354.44
Names & synonyms
EINECS 243-899-7NSC 97079Estra-1,3,5(10),16-tetraene-3,17-diol diacetateRefChem:591237243-899-7DTXSID30942782NSC97079NSC-97079AKOS024429068Estra-1,5(10),16-tetraene-3,17-diol, diacetateEstra-1(10),2,4,16-tetraene-3,17-diyl diacetateestra-1,3,5(10),16-tetraene-3,17-diyl diacetate
Show more names
KPJNGUPMJAHAND-JBPLPALLSA-N1,3,5(10),16-Estratetrene-3,17-diol diacetate1,3,5(10),16-ESTRATETRAENE-3,17-DIOL DIACETATEEstra-1,3,5(10),16-tetrene-3,17-diol diacetateEstra-1,3,5(10),16-tetraene-3,17-diol3,17-diacetate3,17-Dihydroxyestra-1,3,5(10),16-tetraene3,17-diacetate(3-acetyloxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl) acetate
Database identifiers
Properties
Computed structural properties
- XLogP
- 4.5
- Topological polar surface area
- 52.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 624
Experimental & physicochemical properties
Endocrine DisruptorsPotential endocrine disrupting compound
Physicochemical properties
- Melting point
- 146 · 146-151 °C(Solv: acetone (67-64-1))
- Boiling point
- 490.8 · 490.8±45.0 °C(Predicted)
- Density
- 1.19 · 1.19±0.1 g/cm3(Predicted)
- solubility
- Chloroform (Slightly), DMSO (Slightly)
- form
- Solid
- color
- White to Off-White
- Symbol(GHS)
- 8 · GHS08,GHS07
- Signal word
- Danger
- Hazard statements
- 302 · H302-H351-H361-H332-H312
- Precautionary statements
- 201 · P201-P202-P281-P308+P313-P405-P501-P264-P270-P301+P312-P330-P501-P201-P202-P281-P308+P313-P405-P501-P280-P302+P352-P312-P322-P363-P501-P261-P271-P304+P340-P312
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
H302 (94.4%): Harmful if swallowed [Warning Acute toxicity, oral]
P203, P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P318, P321, P330, P362+P364, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 18 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (94.4%)
Safety data
- Signal word
- Danger
- Symbol(GHS)
- GHS08,GHS07
- Hazard statements
- H302-H351-H361-H332-H312
- Precautionary statements
- P201-P202-P281-P308+P313-P405-P501-P264-P270-P301+P312-P330-P501-P201-P202-P281-P308+P313-P405-P501-P280-P302+P352-P312-P322-P363-P501-P261-P271-P304+P340-P312
Chemistry & industry
Applications
UsesEstrone Enol Diacetate can be applied as a substrate for human paroxonases. A steroid with potential to be inhibitor of NADH-oxidase and succinate oxidase.
Upstream & downstream products
Upstream raw materials
Suppliers12 total
杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]
陕西缔都新材料有限公司029-63373950 17392216152 · [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]
廊坊市恒福源医药科技有限公司0316-2883537 19333636468 · [email protected]
廊坊市泽康医药科技有限公司0316-2883536 19333636468 · [email protected]
上海陶素生化科技有限公司021-33632979 · [email protected]
北京秦岭医药科技有限公司010-61241352 18901327973 · [email protected]
Hangzhou Proserre Chemical Co.,Ltd.+86-571-86088112 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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