Chemical Components in the PDB

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06Y : Summary

Code

06Y

One-letter code

X

Molecule name

2-phenoxyethanoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 phenoxyacetic acid
OpenEye OEToolkits 1.7.2 2-phenoxyethanoic acid

Formula

C8 H8 O3

Formal charge

0

Molecular weight

152.147 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)COc1ccccc1
SMILES CACTVS 3.370 OC(=O)COc1ccccc1
SMILES OpenEye OEToolkits 1.7.2 c1ccc(cc1)OCC(=O)O
Canonical SMILES CACTVS 3.370 OC(=O)COc1ccccc1
Canonical SMILES OpenEye OEToolkits 1.7.2 c1ccc(cc1)OCC(=O)O

IUPAC InChI

InChI=1S/C8H8O3/c9-8(10)6-11-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)

IUPAC InChI key

LCPDWSOZIOUXRV-UHFFFAOYSA-N

Is part of

079 , 076
06Y

wwPDB Information

Atom count

19 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-09-19

Last modified at

2012-08-10

Status

Released

Obsoleted

Not Assigned