1,8,1',8'-Tetrahydroxybisanthrone
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Basic information
- CAS
31991-54-5- Standard SMILES
O=C1c2c(O)cccc2C(C2c3cccc(O)c3C(=O)c3c(O)cccc32)c2cccc(O)c21- InChIKey
VEBBCQINQQBIOM-UHFFFAOYSA-N- Molecular formula
- C28H18O6
- Average molar mass
- 450.4 g/mol
- Monoisotopic mass
- 450.11033829
Overview
metabolite of dithranol in skin; structure given in first source
Names & identifiers
- Preferred name
- 1,8,1',8'-Tetrahydroxybisanthrone
- IUPAC
- 10-(4,5-dihydroxy-10-oxo-9H-anthracen-9-yl)-1,8-dihydroxy-10H-anthracen-9-one
- English name
- 1,8,1',8'-tetrahydroxybisanthrone
- Molecular formula
- C28H18O6
- Molecular weight
- 450.44
Names & synonyms
31991-54-51,8,1',8'-Tetrahydroxybisanthrone1,8,1',8'-ThbaDTXSID40185820(9,9'-Bianthracene)-10,10'(9H,9'H)-dione, 4,4',5,5'-tetrahydroxy-RefChem:417852DTXCID80108311Anthralin dimerDithranol EP Impurity CKVN92VE7KD4,4',5,5'-Tetrahydroxy-[9,9'-bianthracene]-10,10'(9H,9'H)-dioneCHEMBL332779
Show more names
Anthralin Impurity 14,4',5,5'-Tetrahydroxy-9,9'-bianthr[9,9'-Bianthracene]-10,10'(9H,9'H)-dione, 4,4',5,5'-tetrahydroxy-4,4'',5,5''-Tetrahydroxy-9,9''-bianthracenyl-10,10''(9H,9''H)-dione
Dithranol Dimer4,4',5,5'-Tetrahydroxy-9,9'-bianthracenyl-10,10'(9H,9'H)-dione (Dithranol Dimer)4,4',5,5'-Tetrahydroxy-9,9'-bianthracenyl-10,10'(9H,9'H)-dione; Dithranol Imp. C (EP); Dithranol Dimer; Dithranol Impurity C10-(4,5-dihydroxy-10-oxo-9H-anthracen-9-yl)-1,8-dihydroxy-10H-anthracen-9-oneBIANTHRALINUNII-KVN92VE7KDDithranol impurity C CRSSCHEMBL14113261
Database identifiers
- CAS
Properties
Computed structural propertiesFilling in
- XLogP
- 5.8
- Topological polar surface area
- 115 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 1
- Heavy atoms
- 34
- Formal charge
- 0
- Complexity
- 687
Experimental & physicochemical properties
LogP5.01
Physicochemical properties
- Melting point
- 210 · 210-213 °C
- Boiling point
- 631 · 631.0±55.0 °C(Predicted)
- Density
- 1.539 · 1.539±0.06 g/cm3(Predicted)
- pka
- 6.77 · 6.77±0.40(Predicted)
- FDA UNII
- 92 VE7KD · KVN92VE7KD
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 (50%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P264+P265, P270, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P332+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 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 CategoriesSkin Irrit. 2 (50%)
Chemistry & industry
Applications
UsesAnthralin dimer can be useful in the characterization of dyestuffs by GC-MS.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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