에모딘

에모딘 · RHUBARB EXTRACT · EMODINE · EMODOL · 1,3,8-TRIHYDROXY-6-METHYLANTHRAQUINONE · 1,3,8-TRIHYDROXY-6-METHYL-9-10-ANTHRACENEDIONE · Ecdyson · FRANGULA EMODIN

https://huagongshe.com/ko/chemical/3220

식별자 및 물리적 특성

CAS No.	518-82-1
분자식	C15H10O5
평균 분자량	270.24 g/mol
단동위원소 질량	270.05282342 g/mol
SMILES	Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O
InChIKey	RHMXXJGYXNZAPX-UHFFFAOYSA-N
PubChem CID	3220
ChEMBL	CHEMBL289277
ChEBI	CHEBI:42223
EC No.	208-258-8
DTXSID	DTXSID5025231
현지명	에모딘

화학 및 물리적 성질

XLogP	2.7
극성 표면적	94.8
수소 결합 공여자 수	3
수소 결합 수용자 수	5
회전 가능 결합 수	0
무거운 원자 수	20
형식 전하	0
복잡도	434
의약품	Pharmaceuticals -> Listed in ZINC15
지질	Polyketides [PK] -> Aromatic polyketides [PK13] -> Anthracenes and phenanthrenes [PK1304]
냄새	Orange crystals
Color/Form	Orange needles from alcohol or by sublimation at 12 mm
용해도	less than 1 mg/mL at 66 °F (NTP, 1992)Practically insoluble in watersoluble in alcohol, aqueous alkali hydroxide solutions (cherry red color), sodium carbonate and ammonia solutions.Solubility @ 25 °C (g/100 ml of satd solution): ether 0.140chloroform 0.071carbon tetrachloride 0.010carbon bisulfide 0.009benzene 0.041soluble in ethanolmoderately soluble in aqueous alkali solutionsSoluble in alcoholinsoluble in waterDMSO: 용해될 수 있다
Endocrine Disruptors	Potential endocrine disrupting compound
끓는 점	Sublimes (NTP, 1992)373.35°C (rough estimate)
Decomposition	When heated to decomp it emits acrid smoke and irritating fumes.
녹는점	493 to 495 °F (NTP, 1992)256-257 °CBrick red monoclinic needlesmp: 207 °C /3-Methyl ether/Pale yellow needlesmp: 225 °C /Trimethyl ether/266 - 268 °C255 °C (dec.)(lit.)
Physical Description	Emodin appears as orange needles or powder. (NTP, 1992)Solid
Stability/Shelf Life	This chemcial may be sensitive to prolonged exposure to light. Solns of this chemical in water, DMSO, 95% ethanol or acetone should be stable for 24 hr under normal lab conditions (RAD).
Collision Cross Section	154.6 Å² [M-H]- [CCS Type: DTBuffer gas: N2Ionization: ESI-Dataset: TOXCASTSource Identifier: DTXSID5025231]158.74 Å² [M+Na]+ [CCS Type: TWMethod: calibrated with polyalanine and drug standards]161.3 Å² [M+H]+ [CCS Type: DTMethod: stepped-field]156.4 Å² [M-H]-
밀도	1.3280 (rough estimate)
굴절률	1.5000 (estimate)
저장 조건	2-8°C
물리적 상태	가루
pKa(산도 계수)	6.39±0.20(Predicted)
색상	오렌지 레드
생물학적 소스	Frangula bark
용해도	19ºC에서 <0.1g/100mL
Merck	14,3561
BRN	1888141
주요 응용	음식 및 음료
화장품 원료 기능	피부 컨디셔닝
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
SMILES	Cc1cc(O)c2C(=O)c3c(O)cc(O)cc3C(=O)c2c1
LogP(분배 계수)	3.641 (est)
EPA	Emodin (518-82-1)

화학적 성질

red-orange powder

안전 및 규제

GHS 분류	WarningH315 (92.3%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 52 reports by companies from 11 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
화재 위험	Flash point data for this chemical are not availablehowever, it is probably combustible. (NTP, 1992)
화재 가능성	Flash point data for this chemical are not availablehowever, it is probably combustible.
건강 유해성	ACUTE/CHRONIC HAZARDS: When heated to decomposition this compound emits acrid smoke and irritating fumes. (NTP, 1992)
FDA 요건	Manufacturers, packers, and distributors of drug and drug products for human use are responsible for complying with the labeling, certification, and usage requirements as prescribed by the Federal Food, Drug, and Cosmetic Act, as amended (secs 201-902, 52 Stat. 1040 et seq., as amended21 U.S.C. 321-392).
반응성 그룹	Ketones
Reactivity Profile	EMODIN may be sensitive to prolonged exposure to light. Probably a weak acid due to the phenolic functional groups.
Air and Water Reactions	Insoluble in water.
Hazard Classes and Categories	Skin Irrit. 2 (92.3%)
소화	Fires involving this material can be controlled with a carbon dioxide, dry chemical or Halon extinguisher. (NTP, 1992)
응급 처치	EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.

용도

Emodin has been used:to investigate its regulatory mechanisms on lipopolysaccharide (LPS)-induced inflammatory injury in myocarditisas a reference standard for the development and validation of high performance liquid chromatography (HPLC)-photodiode array (PDA) assay methodto inhibit Tau aggregationfor direct binding assay

일반 설명

Orange needles or powder.