Emodin

C15H10O5CAS 518-82-1270.24 g/mol

Open in Covalent MOL file
HOOOHHOO
KetonePhenol

Properties

Molecular formula
C15H10O5
Molar mass
270.24 g/mol
Exact mass
270.0528 Da
Melting point
256–257 °C
Water solubility
< 1 g/L (18.9 °C)
logP
1.89Crippen estimate
Polar surface area
94.8 Ų
H-bond donors / acceptors
3 / 5
Rotatable bonds
0

Hazards

Warning
Irritant (GHS07)

Aggregated from 52 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
518-82-1
SMILES
Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O
InChIKey
RHMXXJGYXNZAPX-UHFFFAOYSA-N
InChI
InChI=1S/C15H10O5/c1-6-2-8-12(10(17)3-6)15(20)13-9(14(8)19)4-7(16)5-11(13)18/h2-5,16-18H,1H3

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Names and synonyms

19 names · show all
  • 3-Methyl-1,6,8-trihydroxyanthraquinone
  • Rheum emodin
  • Schuttgelb
  • 4,5,7-Trihydroxy-2-methylanthraquinone
  • 1,3,8-Trihydroxy-6-methylanthraquinone
  • 9,10-Anthracenedione, 1,3,8-trihydroxy-6-methyl-
  • Anthraquinone, 1,3,8-trihydroxy-6-methyl-
  • 1,3,8-Trihydroxy-6-methyl-9,10-anthracenedione
  • Frangula emodin
  • Emodol
  • 1,3,8-Trihydroxy-6-methyl-9,10-anthraquinone
  • 1,6,8-Trihydroxy-3-methylanthraquinone
  • Frangulic acid
  • Archin
  • NSC 408120
  • NSC 622947
  • Emodine
  • 1,3,8-Trihydroxy-6-methyl-9,10-dihydroanthracene-9,10-dione
  • 1,8-Dihydroxy-3-(methoxymethyl)-6-methylanthracene-9,10-dione

Work with Emodin

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

Similar compounds

Chrysophanol481-74-368 % similar Parietin521-61-965 % similar Emodin 8-O-β-D-glucopyranoside23313-21-555 % similar Emodin 1-O-beta-D-glucoside38840-23-255 % similar 3,5-Dihydroxy-4-acetyltoluene1634-34-049 % similar 2,6-Dihydroxy-4-methylbenzoic acid480-67-149 % similar 2,2',4,4'-Tetrahydroxybenzophenone131-55-546 % similar 2′,4′,6′-Trihydroxyacetophenone480-66-046 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

6,7,4′-Trihydroxyisoflavone17817-31-1 Genistein446-72-0 Lucidin478-08-0 Aloe emodin481-72-1 3′,4′,7-Trihydroxyisoflavone485-63-2 Baicalein491-67-8 Apigenin520-36-5 Galangin548-83-4

Elsewhere

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