chempirical

Quercetin

C15H10O7CAS 117-39-5302.24 g/mol

Open in Covalent MOL file
OOHOHOHOHOOH
Phenol

Properties

Molecular formula
C15H10O7
Molar mass
302.24 g/mol
Exact mass
302.0427 Da
Melting point
316.5 °C
Water solubility
60 mg/L (16 °C)
logP
1.99Crippen estimate
Polar surface area
131.4 Ų
H-bond donors / acceptors
5 / 7
Rotatable bonds
1

Hazards

Danger
Acute Toxic (GHS06)

Aggregated from 224 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P270, P301+P316, P321, P330, P405, P501

Identifiers

CAS number
117-39-5
SMILES
O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
InChIKey
REFJWTPEDVJJIY-UHFFFAOYSA-N
InChI
InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H

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Names and synonyms

26 names · show all
  • 4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-
  • Flavone, 3,3′,4′,5,7-pentahydroxy-
  • Flavone, 3,4′,5,5′,7-pentahydroxy-
  • 2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxy-4H-1-benzopyran-4-one
  • C.I. 75670
  • Meletin
  • 3,5,7,3′,4′-Pentahydroxyflavone
  • Quercetine
  • Quercetol
  • Quertine
  • Sophoretin
  • Xanthaurine
  • 3,3′,4′,5,7-Pentahydroxyflavone
  • Cyanidelonon 1522
  • Quertin
  • NSC 57655
  • NSC 9219
  • 2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxy-4H-benzopyran-4-one
  • Corvitin
  • Korvitin
  • 3′-Hydroxykaempferol
  • LDN 0052529
  • Lipoflavon
  • 3,5,7-Trihydroxy-2-(3,4-dihydroxyphenyl)-4H-chromen-4-one
  • 2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one
  • 2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-one

Work with Quercetin

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Quercetin dihydrate6151-25-3Hydrate

Similar compounds

Kaempferol520-18-380 % similar Myricetin529-44-278 % similar Galangin548-83-474 % similar Quercetagetin90-18-674 % similar Isorhamnetin480-19-373 % similar Tamarixetin603-61-273 % similar Fisetin528-48-369 % similar Kaempferide491-54-369 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Morin480-16-0 Herbacetin527-95-7

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia