Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

YI6 : Summary

Code

YI6

One-letter code

X

Molecule name

2-(4-ethoxyphenyl)ethanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.7.6 2-(4-ethoxyphenyl)ethanoic acid

Formula

C10 H12 O3

Formal charge

0

Molecular weight

180.2 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCOc1ccc(CC(O)=O)cc1
SMILES OpenEye OEToolkits 1.7.6 CCOc1ccc(cc1)CC(=O)O
Canonical SMILES CACTVS 3.385 CCOc1ccc(CC(O)=O)cc1
Canonical SMILES OpenEye OEToolkits 1.7.6 CCOc1ccc(cc1)CC(=O)O

IUPAC InChI

InChI=1S/C10H12O3/c1-2-13-9-5-3-8(4-6-9)7-10(11)12/h3-6H,2,7H2,1H3,(H,11,12)

IUPAC InChI key

ZVVWZNFSMIFGEP-UHFFFAOYSA-N
YI6

wwPDB Information

Atom count

25 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-11-15

Last modified at

2016-02-26

Status

Released

Obsoleted

Not Assigned