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Rhein(CAS No. 478-43-3)

Rhein C15H8O6 (cas 478-43-3) Molecular Structure

478-43-3 Structure

Identification and Related Records

【Name】
Rhein
【Iupac name】
4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid
【CAS Registry number】
478-43-3
【Synonyms】
1,8-Dihydroxy-3-Carboxy anthraquinone
【EINECS(EC#)】
207-521-4
【Molecular Formula】
C15H8O6 (Products with the same molecular formula)
【Molecular Weight】
284.22
【Inchi】
InChI=1/C15H8O6/c16-9-3-1-2-7-11(9)14(19)12-8(13(7)18)4-6(15(20)21)5-10(12)17/h1-5,16-17H,(H,20,21)
【Canonical SMILES】
C1=CC2=C(C(=C1)O)C(=O)C3=C(C=C(C=C3C2=O)C(=O)O)O
【MOL File】
478-43-3.mol

Chemical and Physical Properties

【Appearance】
Slightly yellowish crystalline powder
【Density】
1.687g/cm3
【Melting Point】
321-322℃
【Boiling Point】
RELATIVE DENSITY
【Vapour】
3.85E-15mmHg at 25°C
【Flash Point】
STABILITY
【Water】
<0.1 g/100 mL at 17 ºC
【Solubilities】
Soluble
【Stability】
No data.
【Storage temp】
2-8°C
【Computed Properties】
Molecular Weight:284.22042 [g/mol]
Molecular Formula:C15H8O6
XLogP3-AA:2.2
H-Bond Donor:3
H-Bond Acceptor:6
Rotatable Bond Count:1
Tautomer Count:24
Exact Mass:284.032088
MonoIsotopic Mass:284.032088
Topological Polar Surface Area:112
Heavy Atom Count:21
Formal Charge:0
Complexity:487
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
Feature 3D Acceptor Count:4
Feature 3D Donor Count:2
Feature 3D Anion Count:1
Feature 3D Ring Count:3
Effective Rotor Count:1
Conformer Sampling RMSD:0.6
CID Conformer Count:1

Safety and Handling

【Hazard Codes】
Xi:Irritant
【Risk Statements】
R36/37/38
【Safety Statements 】
S26;S37/39
【Safety】
Hazard Codes:Xi
Risk Statements:36/37/38
36/37/38:Irritating to eyes, respiratory system and skin
Safety Statements:26-37/39
26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
37/39:Wear suitable protective clothing, gloves and eye/face protection
WGK Germany:2
【Transport】
OTH
【Specification】

Yellowish Brown Solid
usageEng:Found in the free state and as glucoside in Rheum spp, Polygonaceae (rhubarb) and in Senna leaves. A potential antioxidant resource: endophytic fungi from medicinal plants.
Safety Statements:26-37/39
26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
37/39:Wear suitable protective clothing, gloves and eye/face protection

Use and Manufacturing

【Usage】

Found in the free state and as glucoside in Rheum spp, Polygonaceae (rhubarb) and in Senna leaves. A potential antioxidant resource: endophytic fungi from medicinal plants.

Biomedical Effects and Toxicity

【Pharmacological Action】
- Compounds or agents that combine with an enzyme in such a manner as to prevent the normal substrate-enzyme combination and the catalytic reaction.
【Therapeutic Uses】
Found in the free state and as glucoside in Rheum spp, Polygonaceae (rhubarb) and in Senna leaves. A potential antioxidant resource: endophytic fungi from medicinal plants.

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