Basic information
- CAS
68027-81-6- Standard SMILES
Cc1cc(O)c(O)c(Oc2cc(C)cc(O)c2O)c1- InChIKey
YRZXKRQRZJMBFT-UHFFFAOYSA-N- Molecular formula
- C14H14O5
- Average molar mass
- 262.26 g/mol
- Monoisotopic mass
- 262.08412354
Overview
Violaceol I is an aromatic ether in which the ether functionality links two 2,3-dihydroxy-5-methylphenyl groups. Fungal metabolite isolated inter alia from Aspergillus spp. It has a role as a metabolite and a mycotoxin. It is a member of catechols and an aromatic ether.
Names & identifiers
- Preferred name
- Violaceol I
- IUPAC
- 3-(2,3-dihydroxy-5-methylphenoxy)-5-methylbenzene-1,2-diol
- English name
- VIOLACEOL-I
- Molecular formula
- C14H14O5
- Molecular weight
- 262.26
Names & synonyms
violaceol i68027-81-63-(2,3-dihydroxy-5-methylphenoxy)-5-methylbenzene-1,2-diol3,3'-oxybis(5-methylbenzene-1,2-diol)CHEBI:64415DTXSID10218215RefChem:1100996DTXCID30140706aspermutarubrolviolaceol-IETHERICIN AAspermutarubol
Show more names
1,2-Benzenediol, 3,3'-oxybis[5-methyl-
violacerol-I6PZ85EB2LJNSC-3309273,3'-Oxybis(5-methyl-1,2-benzenediol)3,3'-Oxybis[5-methyl-1,2-benzenediol]NSC3309271,2-Benzenediol, 3,3'-oxybis(5-methyl-UNII-6PZ85EB2LJ
Database identifiers
- CAS
68027-81-6- PubChem CID
- 100615
- DTXSID
DTXSID10218215- ChEMBL
CHEMBL2000711- ChEBI
CHEBI:64415- UNII
- 6PZ85EB2LJ
- Nikkaji
- J19.839K
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 90.2 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 270
Physicochemical properties
- Boiling point
- 414.8 · 414.8±45.0 °C(Predicted)
- Density
- 1.407 · 1.407±0.06 g/cm3(Predicted)
- pka
- 8.79 · 8.79±0.48(Predicted)
- FDA UNII
- 6 PZ85EB2LJ · 6PZ85EB2LJ
Chemistry & industry
Suppliers1 total
TargetMol中国（陶术生物）15002134094 · [email protected]
Additional notes
DefinitionChEBI: Violaceol I is an aromatic ether in which the ether functionality links two 2,3-dihydroxy-5-methylphenyl groups. Fungal metabolite isolated inter alia from Aspergillus spp. It has a role as a mycotoxin and a metabolite. It is a member of catechols and an aromatic ether.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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