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Emodic acid

CAT: 0013-GTR19228894-01Size: 1 mgDry Ice: NoHazardous: No
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Description
Emodic acid (CAS 478-45-5) is a bioactive compound used in life science research. It is applied in both in vitro and in vivo studies, particularly in research areas investigating inflammation, cancer, and metabolic pathways due to its reported biological activities.
CAS Number
478-45-5
Field of Research
Cardiovascular Research, Protein Biochemistry, Signal Transduction
Smiles
OC (=O) c1cc (O) c2C (=O) c3c (O) cc (O) cc3C (=O) c2c1
Molecular Formula
C15H8O7
Molecular Weight
300.222
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Emodic Acid

4,5,7-trihydroxy-9,10-dioxo-2-anthracenecarboxylic acid is a trihydroxyanthraquinone.

CAS Number478-45-5
PubChem CID361510
IUPAC Name4,5,7-trihydroxy-9,10-dioxoanthracene-2-carboxylic acid
Molecular FormulaC15H8O7
Molecular Weight300.22
XLogP1.9
Topological Polar Surface Area132
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count1
Heavy Atom Count22
Formal Charge0
Complexity516
SMILES
C1=C(C=C(C2=C1C(=O)C3=C(C2=O)C(=CC(=C3)O)O)O)C(=O)O
InChI
InChI=1S/C15H8O7/c16-6-3-8-12(10(18)4-6)14(20)11-7(13(8)19)1-5(15(21)22)2-9(11)17/h1-4,16-18H,(H,21,22)
InChIKey
ZJXVNNSMRGTDBI-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Emodic Acid
CAS: 478-45-5
CID: 361510
Formula: C15H8O7
MW: 300.22
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight300.22
XLogP31.9
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count1
Exact Mass300.02700259
Monoisotopic Mass300.02700259
Topological Polar Surface Area132 Ų
Heavy Atom Count22
Formal Charge0
Complexity516
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

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