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HCID 3218Erstellt: 4. November 2026

2,5-Dihydroxy-3-undecyl-p-benzochinon

EMBELIN · emberine · NSC 91874 · Embelin-RM · embelicacid · Embelin, >98% · XIAP INHIBITOR · EMbeliaquinone

Identifikatoren & physikalische Daten

CAS No.	550-24-3
Summenformel	C17H26O4
Durchschnittliche Molmasse	294,4 g/mol
Monoisotopische Masse	294,18310931 g/mol
SMILES	CCCCCCCCCCCC1=C(O)C(=O)C=C(O)C1=O
InChIKey	IRSFLDGTOHBADP-UHFFFAOYSA-N
PubChem CID	3218
ChEMBL	CHEMBL221137
ChEBI	CHEBI:4778
EC No.	208-979-8
DTXSID	DTXSID80203537
Lokaler Name	2,5-Dihydroxy-3-undecyl-p-benzochinon

Chemische & physikalische Eigenschaften

XLogP	5,4
Polarare Oberfläche (TPSA)	74,6
H-Brücken-Donoren	2
H-Brücken-Akzeptoren	4
Frei drehbare Bindungen	10
Schwere Atome	21
Formalladung	0
Komplexität	432
Lipide	Lipids -> Polyketides [PK] -> Phenolic lipids [PK15] -> Alkyl hydroquinones and derivatives [PK1505]
Schmelzpunkt	142-143°C
Siedepunkt	356.15°C (rough estimate)
Dichte	1.131
Brechungsindex	1.4230 (estimate)
Lagerbedingungen	Keep in dark place,Inert atmosphere,2-8°C
Löslichkeit	DMSO: >10 mg/mL
Aggregatzustand	solid
pKa (Säurekonstante)	2.84±0.50(Predicted)
Farbe	Dark orange
Stabilität	Stable for 1 year from date of purchase as supplied. Solutions in DMSO or ethanol may be stored at -20°C for up to 1 month.
InChI	1S/C17H26O4/c1-2-3-4-5-6-7-8-9-10-11-13-16(20)14(18)12-15(19)17(13)21/h12,18,21H,2-11H2,1H3
InChIKey	IRSFLDGTOHBADP-UHFFFAOYSA-N
SMILES	CCCCCCCCCCCC1=C(O)C(=O)C=C(O)C1=O
LogP (Verteilungskoeffizient)	5.024 (est)

Sicherheit & Vorschriften

GHS-Einstufung	WarningH361 (75%): Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity]P203, P273, P280, P318, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 4 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard Classes and Categories	Repr. 2 (75%)
Wassergefährdungsklasse (WGK)	3
RTECS-Nr.	DK4230000
Lagerklasse	11 - Combustible Solids
Gefahrenklasse	Repr. 2

Identifikatoren & physikalische Daten

CAS No.

550-24-3

Summenformel

C17H26O4

Durchschnittliche Molmasse

294,4 g/mol

Monoisotopische Masse

294,18310931 g/mol

SMILES

CCCCCCCCCCCC1=C(O)C(=O)C=C(O)C1=O

InChIKey

IRSFLDGTOHBADP-UHFFFAOYSA-N

PubChem CID

3218

ChEMBL

CHEMBL221137

ChEBI

CHEBI:4778

EC No.

208-979-8

DTXSID

DTXSID80203537

Lokaler Name

2,5-Dihydroxy-3-undecyl-p-benzochinon

Chemische & physikalische Eigenschaften

XLogP

5,4

Polarare Oberfläche (TPSA)

74,6

H-Brücken-Donoren

H-Brücken-Akzeptoren

Frei drehbare Bindungen

Schwere Atome

Formalladung

Komplexität

432

Lipide

Lipids -> Polyketides [PK] -> Phenolic lipids [PK15] -> Alkyl hydroquinones and derivatives [PK1505]

Schmelzpunkt

142-143°C

Siedepunkt

356.15°C (rough estimate)

Dichte

1.131

Brechungsindex

1.4230 (estimate)

Lagerbedingungen

Keep in dark place,Inert atmosphere,2-8°C

Löslichkeit

DMSO: >10 mg/mL

Aggregatzustand

solid

pKa (Säurekonstante)

2.84±0.50(Predicted)

Farbe

Dark orange

Stabilität

Stable for 1 year from date of purchase as supplied. Solutions in DMSO or ethanol may be stored at -20°C for up to 1 month.

InChI

1S/C17H26O4/c1-2-3-4-5-6-7-8-9-10-11-13-16(20)14(18)12-15(19)17(13)21/h12,18,21H,2-11H2,1H3

InChIKey

IRSFLDGTOHBADP-UHFFFAOYSA-N

SMILES

CCCCCCCCCCCC1=C(O)C(=O)C=C(O)C1=O

LogP (Verteilungskoeffizient)

5.024 (est)

Sicherheit & Vorschriften

GHS-Einstufung

WarningH361 (75%): Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity]P203, P273, P280, P318, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 4 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard Classes and Categories

Repr. 2 (75%)

Wassergefährdungsklasse (WGK)

RTECS-Nr.

DK4230000

Lagerklasse

11 - Combustible Solids

Gefahrenklasse

Repr. 2