Probucol

Probucol-d6 · dh581 · bisbid · Lorelc · LipoMal · lorelco · PROBUCOL · lurselle

Identifikatoren & physikalische Daten

CAS No.	23288-49-5
Summenformel	C31H48O2S2
Durchschnittliche Molmasse	516,8 g/mol
Monoisotopische Masse	516,30957278 g/mol
SMILES	CC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIKey	FYPMFJGVHOHGLL-UHFFFAOYSA-N
PubChem CID	4912
ChEMBL	CHEMBL608
ChEBI	CHEBI:8427
EC No.	245-560-9
DTXSID	DTXSID2045440
Lokaler Name	Probucol

XLogP	11,3
Polarare Oberfläche (TPSA)	91,1
H-Brücken-Donoren	2
H-Brücken-Akzeptoren	4
Frei drehbare Bindungen	8
Schwere Atome	35
Formalladung	0
Komplexität	583
Arzneimittel	Pharmaceuticals -> Listed in ZINC15Pharmaceuticals -> Antilipidemics
Löslichkeit	4.18e-05 g/LChloroform (Slightly), Ethyl Acetate (Slightly)
Human Drugs	FDA approved drugs -> Active ingredient
Endocrine Disruptors	Potential endocrine disrupting compound
Schmelzpunkt	125 °C126-128°C
Physical Description	Solid
Collision Cross Section	216.78 Å² [M+K]+ [CCS Type: TWMethod: calibrated with polyalanine and drug standards]
Siedepunkt	571.58°C (rough estimate)
Dichte	1.0008 (rough estimate)
Brechungsindex	1.5341 (estimate)
Lagerbedingungen	Keep in dark place,Sealed in dry,Room Temperature
Aggregatzustand	Solid
pKa (Säurekonstante)	10.27±0.70(Predicted)
Farbe	White to Off-White
Merck	14,7755
Hauptanwendungen	forensics and toxicologypharmaceutical (small molecule)
InChI	InChI=1S/C31H48O2S2/c1-27(2,3)21-15-19(16-22(25(21)32)28(4,5)6)34-31(13,14)35-20-17-23(29(7,8)9)26(33)24(18-20)30(10,11)12/h15-18,32-33H,1-14H3
InChIKey	FYPMFJGVHOHGLL-UHFFFAOYSA-N
SMILES	C(SC1=CC(C(C)(C)C)=C(O)C(C(C)(C)C)=C1)(SC1=CC(C(C)(C)C)=C(O)C(C(C)(C)C)=C1)(C)C
CAS Datenbank	23288-49-5(CAS DataBase Reference)

GHS-Einstufung	WarningH315 (100%): 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)The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Weitere Sicherheitsinformationen	IMAP assessments - Phenol, 4,4'-[(1-methylethylidene)bis(thio)]bis[2,6-bis(1,1-dimethylethyl)-: Environment tier I assessment
Hazard Classes and Categories	Skin Irrit. 2 (100%)
Drug Induced Liver Injury	Drug-Induced Liver Injury Severity and Toxicity (DILIst)probucolDILI NegativeOralDOI:10.1016/j.drudis.2019.09.022
Wassergefährdungsklasse (WGK)	2
Zollcode	2930902000
RTECS-Nr.	AL3705000
Lagerklasse	11 - Combustible Solids

Probucol is an antilipemic.