Flaviolin
Basic information
- CAS
479-05-0- Standard SMILES
O=C1C=C(O)c2c(O)cc(O)cc2C1=O- InChIKey
XNPCAGMCQDGQKK-UHFFFAOYSA-N- Molecular formula
- C10H6O5
- Average molar mass
- 206.15 g/mol
- Monoisotopic mass
- 206.02152329
Overview
Flaviolin is a hydroxy-1,4-naphthoquinone that is 1,4-naphthoquinone having three hydroxy substituents placed at the 2-, 5- and 7-positions. It has a role as an Aspergillus metabolite. It is a conjugate acid of a flaviolin-2-olate.
Names & identifiers
- Preferred name
- Flaviolin
- IUPAC
- 4,5,7-trihydroxynaphthalene-1,2-dione
- English name
- flaviolin
- Molecular formula
- C10H6O5
- Molecular weight
- 206.15
Names & synonyms
Flaviolin4,5,7-trihydroxynaphthalene-1,2-dione479-05-02,5,7-TRIHYDROXYNAPHTHOQUINONE2,5,7-Trihydroxy-1,4-naphthalenedione1,4-Naphthalenedione, 2,5,7-trihydroxy-TH7ZC8J7OE2,5,7-trihydroxynaphthalene-1,4-dioneCHEBI:426462,5,7-trihydroxy-1,4-naphthoquinoneUNII-TH7ZC8J7OESCHEMBL703160
Show more names
SCHEMBL2315695CHEMBL1232770SCHEMBL30669738DTXSID609639602,5,7-TRIHYDROXY-1,4-DIHYDRONAPHTHALENE-1,4-DIONEBDBM50487951DB02521NS00070622
Database identifiers
- CAS
479-05-0- PubChem CID
- 160478
- DTXSID
DTXSID60963960- ChEMBL
CHEMBL1232770- ChEBI
CHEBI:42646- UNII
- TH7ZC8J7OE
- Nikkaji
- J12.547D
Properties
Computed structural properties
- XLogP
- 0.7
- Topological polar surface area
- 94.8 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 0
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 346
Experimental & physicochemical properties
DrugsPharmaceuticals -> Listed in ZINC15
Physicochemical properties
- Melting point
- 250 °C · 250 °C (approx, decomp)(Solv: 1,4-dioxane (123-91-1))
- Boiling point
- 502.8 · 502.8±50.0 °C(Predicted)
- Density
- 1.802 · 1.802±0.06 g/cm3(Predicted)
- pka
- 4.5 · 4.50±1.00(Predicted)
- FDA UNII
- 7 ZC8J7OE · TH7ZC8J7OE
Chemistry & industry
Additional notes
DefinitionChEBI: A hydroxy-1,4-naphthoquinone that is 1,4-naphthoquinone having three hydroxy substituents placed at the 2-, 5- and 7-positions.
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