Emodin

CAT: 0127-BUP14646-01Size: 50 mgDry Ice: NoHazardous: No

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CAS Number

518-82-1

Synonyms

Frangula emodin

Purity

=90%

Smiles

CC1=CC(O)=C2C(=O)C3=C(C=C(O)C=C3O)C(=O)C2=C1

Chemical Information

Emodin

Emodin is a trihydroxyanthraquinone that is 9,10-anthraquinone which is substituted by hydroxy groups at positions 1, 3, and 8 and by a methyl group at position 6. It is present in the roots and barks of numerous plants (particularly rhubarb and buckthorn), moulds, and lichens. It is an active ingredient of various Chinese herbs. It has a role as an antineoplastic agent, a tyrosine kinase inhibitor, a laxative and a plant metabolite. It is functionally related to an emodin anthrone. It is a conjugate acid of an emodin(1-).

CAS Number	518-82-1
PubChem CID	3220
IUPAC Name	1,3,8-trihydroxy-6-methylanthracene-9,10-dione
Molecular Formula	C15H10O5
Molecular Weight	270.24
XLogP	2.7
Topological Polar Surface Area	94.8
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	0
Heavy Atom Count	20
Formal Charge	0
Complexity	434

SMILES

CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)O

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

InChIKey

RHMXXJGYXNZAPX-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 518-82-1

CID: 3220

Formula: C15H10O5

MW: 270.24

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	270.24
XLogP3	2.7
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	0
Exact Mass	270.05282342
Monoisotopic Mass	270.05282342
Topological Polar Surface Area	94.8 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	434
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Alternative Products

Catalog	Name
TRC-E523000-100MG	Emodin

Emodin

Chemical Information

Alternative Products

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