DICL_CP_0309763 - DICL Database

Basic Molecular Information

Basic Information

DICL ID

DICL_CP_0309763

PubChem CID

4943

Molecular Formula

C₁₂H₁₈O

Molecular Weight

178.275 g/mol

Synonyms/Alias

[propofol; 2;6-DIISOPROPYLPHENOL; 2078-54-8; Diprivan; Disoprofol; Disoprivan; Fresofol; Diisopropylphenol; Ampofol; 2;6-Bis(1-methylethyl)phenol; Rapinovet; Propofolum; Phenol; 2;6-bis(1-methylethyl)...[propofol; 2;6-DIISOPROPYLPHENOL; 2078-54-8; Diprivan; Disoprofol; Disoprivan; Fresofol; Diisopropylphenol; Ampofol; 2;6-Bis(1-methylethyl)phenol; Rapinovet; Propofolum; Phenol; 2;6-bis(1-methylethyl)-; Recofol; Ivofol; Pofol; Propofol-Lipuro; Diprifusor; Diprofol; Propovan; 2;6-di(propan-2-yl)phenol; ICI 35868; Phenol; 2;6-diisopropyl-; 2;6-Diisopropyl phenol; Diprivan 10; Propofolum [Latin]; Dipravan; Propoven; Aquafo; Diprivan Injectable emulsion; 2;6 Diisopropylphenol; NSC 5105; ICI-35868; 2;6-bis(propan-2-yl)phenol; CCRIS 9000; Lipuro; HSDB 7123; UNII-YI7VU623SF; EINECS 218-206-6; YI7VU623SF; ICI 35;868; BRN 1866484; DTXSID6023523; CHEBI:44915; AI3-26295; NSC5105; Phenol; 2;6-bis(1-methylethyl); 2;6-diisopropyl-phenol; ICI35;868; MFCD00008885; 2;6-bis(Isopropyl)phenol; 2;6-dipropan-2-ylphenol; CHEMBL526; ICI 35-868; DTXCID103523; KETAFOL COMPONENT PROPOFOL; Propofol [USAN:USP:INN:BAN]; 4-06-00-03435 (Beilstein Handbook Reference); NSC-5105; Propofolum (Latin); NCGC00015389-08; Aquafol; CAS-2078-54-8; PROPOFOL (MART.); PROPOFOL [MART.]; PROPOFOL (USP-RS); PROPOFOL [USP-RS]; PROPOFOL (EP IMPURITY); PROPOFOL [EP IMPURITY]; PROPOFOL (EP MONOGRAPH); PROPOFOL (USP IMPURITY); PROPOFOL [EP MONOGRAPH]; PROPOFOL [USP IMPURITY]; PROPOFOL (USP MONOGRAPH); PROPOFOL [USP MONOGRAPH]; Propofol (USAN:USP:INN:BAN); Propofol IDD-D; Diprivan (TN); SMR000059151; Propofol(2;6-Diisopropylphenol); 2; 6-Diisopropylphenol; SR-01000075468; DDS-04F; ghl.PD_Mitscher_leg0.558; Rapanofal; PropoClear; PropoFlo; Propofol Lipuro; Propofol 1%; PropoFlo 28; Propofol (Diprivan); ZD-0859; Phenol;6-diisopropyl-; PROPOFOL [HSDB]; PROPOFOL [USAN]; PROPOFOL [INN]; PROPOFOL [JAN]; PropoFlo; PropoFlo 28; PROPOFOL [MI]; PROPOFOL [VANDF]; Prestwick0_000931; Prestwick1_000931; Prestwick2_000931; Prestwick3_000931; 2;6-di isopropyl phenol; Phenol;2;6-diisopropyl-; Biomol-NT_000248; Lopac-D126608; PROPOFOL [WHO-DD]; Propofol (JAN/USP/INN); Propofol Injectable Emulsion; Lopac0_000437; SCHEMBL36245; BSPBio_000862; MLS001066348; MLS001335999; MLS002454360; BIDD:GT0436; PROPOFOL [GREEN BOOK]; SPECTRUM1505022; Propofol; 1mg/ml in Methanol; SPBio_003031; 2;6-Diisopropylphenol; 97%; PROPOFOL [ORANGE BOOK]; BPBio1_000950; BPBio1_000969; GTPL5464; Phenol;6-bis(1-methylethyl)-; Propofol; 10mg/ml in Methanol; Propofol; 50mg/ml in Methanol; N01AX10; Propofol 1.0 mg/ml in Methanol; Propofol; 100mg/ml in Methanol; 2;6-Diisopropylphenol; >=97%; 3f33; 3p50; HMS1570L04; HMS2089O21; HMS2094E17; HMS2097L04; HMS2231E16; HMS3259E03; HMS3261G16; HMS3369I16; HMS3714L04; Pharmakon1600-01505022; Phenol;2;6-bis(1-methylethyl)-; BCP02920; HY-B0649; Tox21_110134; Tox21_201371; Tox21_303225; Tox21_500437; AC8633; BDBM50058046; NSC758909; Phenol; 2; 6-bis(1-methylethyl)-; AKOS009159417; Tox21_110134_1; AC-2038; AM90311; CCG-204529; CS-W020057; DB00818; LP00437; NC00449; NSC-758909; SDCCGMLS-0318084.P029; SDCCGSBI-0050422.P002; 2;6-DIISOPROPYLPHENOL; PROPOFOL; MLS-0318084; NCGC00015389-01; NCGC00015389-02; NCGC00015389-03; NCGC00015389-04; NCGC00015389-05; NCGC00015389-06; NCGC00015389-07; NCGC00015389-09; NCGC00015389-10; NCGC00015389-11; NCGC00015389-14; NCGC00015389-17; NCGC00091538-01; NCGC00091538-02; NCGC00091538-03; NCGC00091538-04; NCGC00091538-05; NCGC00091538-06; NCGC00257228-01; NCGC00260670-01; NCGC00261122-01; AS-13299; SY013479; 2;6-Diisopropylphenol; analytical standard; BCP0726000298; MLS-0318084.P017; AB00513968; D0617; EU-0100437; NS00007907; EN300-52468; C07523; D00549; AB00513968-07; AB00513968_08; A814898; D126608; Q422740; Q-201631; SR-01000075468-1; SR-01000075468-4; SR-01000075468-6; BRD-K82255054-001-03-5; BRD-K82255054-001-08-4; Propofol; British Pharmacopoeia (BP) Reference Standard; Propofol; European Pharmacopoeia (EP) Reference Standard; Z752915492; Propofol; United States Pharmacopeia (USP) Reference Standard; Propofol; Pharmaceutical Secondary Standard; Certified Reference Material; InChI=1/C12H18O/c1-8(2)10-6-5-7-11(9(3)4)12(10)13/h5-9;13H;1-4H; Propofol for peak identification; European Pharmacopoeia (EP) Reference Standard; 113981-41-2]

InChI Key

OLBCVFGFOZPWHH-UHFFFAOYSA-N

InChI

InChI=1S/C12H18O/c1-8(2)10-6-5-7-11(9(3)4)12(10)13/h5-9,13H,1-4H3

IUPAC Name

2,6-di(propan-2-yl)phenol

CAS Number

2042177-98-8

Structure Information

Chemical Structure Visualization

SMILES Notation

2D Molecular Drawing

Carbon (C)

Hydrogen (H)

Oxygen (O)

Nitrogen (N)

Sulfur (S)

SDF

13 13 0 0 0 0 0 0 0 0999 V2000
2.5981 -1.9615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5981 -0.4615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8971 0...

Download SDF File (1188 bytes)

Experimental Data

Activity Data

Target Ion Channel

Potassium voltage-gated channel subfamily KQT member 1/E member 1 (minK)

Uniprot Accession Number

P51787/P15382

Function

Inhibitor

Species

Homo sapiens (Human)

IC₅₀

IC₅₀: 35300 nM

EC₅₀

N/A (Not available)

K_i

N/A (Not available)

K_d

N/A (Not available)

Inhibition

N/A (Not available)

Experimental Conditions

pH 7.2

Holding Potential

−50 mV mV

Temperature

Room Temperature

Test Method

Patch-clamping

Test Species

HEK293 cell (Homo sapiens embryonic kidney 293 cell)

Binding Information

Binding Site

Not specified

Binding Site Residue

Not specified

Disease Information

Related Disease

Not specified

References

DOI

10.1097/ALN.0000000000000495

URL

N/A (Not available)

PMID

25321870

Patent

N/A (Not available)

Computed Properties

Heavy Atom Count

Rotatable Bonds

logP

3.639

Complexity

56.2848

TPSA (Å²)

20.23

H-Bond Donors

H-Bond Acceptors

Ring Count

New Search

Molecular Details

Basic Molecular Information

Basic Information

Structure Information

Chemical Structure Visualization

Experimental Data

Activity Data

Experimental Conditions

Binding Information

Disease Information

References

Computed Properties