Chemical Components in the PDB

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F52 : Summary

Code

F52

One-letter code

X

Molecule name

2-[2,4,5-tris(chloranyl)phenoxy]ethanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 2-[2,4,5-tris(chloranyl)phenoxy]ethanoic acid

Formula

C8 H5 Cl3 O3

Formal charge

0

Molecular weight

255.482 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OC(=O)COc1cc(Cl)c(Cl)cc1Cl
SMILES OpenEye OEToolkits 2.0.6 c1c(c(cc(c1Cl)Cl)Cl)OCC(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)COc1cc(Cl)c(Cl)cc1Cl
Canonical SMILES OpenEye OEToolkits 2.0.6 c1c(c(cc(c1Cl)Cl)Cl)OCC(=O)O

IUPAC InChI

InChI=1S/C8H5Cl3O3/c9-4-1-6(11)7(2-5(4)10)14-3-8(12)13/h1-2H,3H2,(H,12,13)

IUPAC InChI key

SMYMJHWAQXWPDB-UHFFFAOYSA-N
F52

wwPDB Information

Atom count

19 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-06-01

Last modified at

2018-07-06

Status

Released

Obsoleted

Not Assigned