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Anthragallol

CAT: 0926-FA17944-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0926-FA17944-01Size:25 mg
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CAS Number
602-64-2
Synonyms
1,2,3-Trihydroxy-9,10-anthracenedione;1,2,3-Trihydroxy-9,10-anthraquinone;1,2,3-Trihydroxyanthraquinone
MDL Number
MFCD00019146
Smiles
C1=CC=C2C (=C1) C (=O) C3=CC (=C (C (=C3C2=O) O) O) O
Molecular Formula
C14H8O5
Molecular Weight
256.21 g/mol
Controlled
No

Chemical Information

Anthragallol

Anthragallol is a trihydroxyanthraquinone that is anthracene-9,10-dione substituted by hydroxy groups at positions 1, 2 and 3. It has a role as a plant metabolite.

CAS Number602-64-2
PubChem CID11768
IUPAC Name1,2,3-trihydroxyanthracene-9,10-dione
Molecular FormulaC14H8O5
Molecular Weight256.21
XLogP2.4
Topological Polar Surface Area94.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count0
Heavy Atom Count19
Formal Charge0
Complexity407
SMILES
C1=CC=C2C(=C1)C(=O)C3=CC(=C(C(=C3C2=O)O)O)O
InChI
InChI=1S/C14H8O5/c15-9-5-8-10(14(19)13(9)18)12(17)7-4-2-1-3-6(7)11(8)16/h1-5,15,18-19H
InChIKey
AHKDJQYHVWSRLT-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Anthragallol
CAS: 602-64-2
CID: 11768
Formula: C14H8O5
MW: 256.21
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight256.21
XLogP32.4
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count0
Exact Mass256.03717335
Monoisotopic Mass256.03717335
Topological Polar Surface Area94.8 Ų
Heavy Atom Count19
Formal Charge0
Complexity407
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
002779Anthragallol
GTR19217689-01Anthragallol-2-methyl ether
HY-W667666-01Anthragallol 1,2-dimethyl ether

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