Emodin Triacetate
Basic information
- CAS
6030-60-0- Standard SMILES
CC(=O)Oc1cc(OC(C)=O)c2c(c1)C(=O)c1cc(C)cc(OC(C)=O)c1C2=O- InChIKey
RVPRUQJQDGWKRY-UHFFFAOYSA-N- Molecular formula
- C21H16O8
- Average molar mass
- 396.3 g/mol
- Monoisotopic mass
- 396.08451746
Names & identifiers
- Preferred name
- Emodin Triacetate
- IUPAC
- (4,5-diacetyloxy-7-methyl-9,10-dioxoanthracen-2-yl) acetate
- English name
- RVPRUQJQDGWKRY-UHFFFAOYSA-N
- Molecular formula
- C21H16O8
- Molecular weight
- 396.35
Names & synonyms
Emodin Triacetate6030-60-06-Methyl-9,10-dioxo-9,10-dihydroanthracene-1,3,8-triyl triacetate(4,5-diacetyloxy-7-methyl-9,10-dioxoanthracen-2-yl) acetateCHEMBL44247Emodin-tetraacetateTriacetylemodin; 1,3,8-Trihydroxy-6-methylanthraquinone Triacetate; 1,3,8-Tris(acetyloxy)-6-methyl-9,10-anthracenedione;NSC382139Diacerein Impurity 8Diacerein Impurity 11SCHEMBL4055898DTXSID90321817
Show more names
RVPRUQJQDGWKRY-UHFFFAOYSA-NDiacerein Impurity 9 (Emodin Triacetate)1,3,8-Tris(acetyloxy)-6-methyl-9,10-anthracenedione9,10-Anthracenedione, 1,3,8-tris(acetyloxy)-6-methyl-
GAA03060BDBM50005914AKOS030239884NSC 382139NSC-382139SY4794771,3,8-triacetoxy-6-methylanthracene-9,10-dione(4,5-diacetoxy-7-methyl-9,10-dioxo-2-anthryl) acetate
Database identifiers
- CAS
6030-60-0- PubChem CID
- 343129
- DTXSID
DTXSID90321817- ChEMBL
CHEMBL44247- Nikkaji
- J486.156F
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 113 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 6
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 728
Physicochemical properties
- Melting point
- 197 · 197-198 °C
- Boiling point
- 591.4 · 591.4±50.0 °C(Predicted)
- Density
- 1.375 · 1.375±0.06 g/cm3(Predicted)
- solubility
- Chloroform (Slightly), Ethyl Acetate (Slightly)
- form
- Solid
- color
- Light Yellow to Yellow
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Applications
UsesEmodin Triacetate is an derivative of Emodin (E523000), with potential anti-proliferative activities.
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Related reactions
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Compound notes
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