Chemical Components in the PDB

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PFL : Summary

Code

PFL

One-letter code

X

Molecule name

2,6-BIS(1-METHYLETHYL)PHENOL

Synonyms

2,6-DIISOPROPYLPHENOL
PROPOFOL

Systematic names

ProgramVersionName
ACDLabs 10.04 2,6-bis(1-methylethyl)phenol
OpenEye OEToolkits 1.5.0 2,6-di(propan-2-yl)phenol

Formula

C12 H18 O

Formal charge

0

Molecular weight

178.271 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Oc1c(cccc1C(C)C)C(C)C
SMILES CACTVS 3.341 CC(C)c1cccc(C(C)C)c1O
SMILES OpenEye OEToolkits 1.5.0 CC(C)c1cccc(c1O)C(C)C
Canonical SMILES CACTVS 3.341 CC(C)c1cccc(C(C)C)c1O
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(C)c1cccc(c1O)C(C)C

IUPAC InChI

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

IUPAC InChI key

OLBCVFGFOZPWHH-UHFFFAOYSA-N
PFL

wwPDB Information

Atom count

31 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2000-08-29

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned