Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

AE3 : Summary

Code

AE3

One-letter code

X

Molecule name

2-(2-ETHOXYETHOXY)ETHANOL

Systematic names

ProgramVersionName
ACDLabs 10.04 2-(2-ethoxyethoxy)ethanol
OpenEye OEToolkits 1.5.0 2-(2-ethoxyethoxy)ethanol

Formula

C6 H14 O3

Formal charge

0

Molecular weight

134.174 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 OCCOCCOCC
SMILES CACTVS 3.341 CCOCCOCCO
SMILES OpenEye OEToolkits 1.5.0 CCOCCOCCO
Canonical SMILES CACTVS 3.341 CCOCCOCCO
Canonical SMILES OpenEye OEToolkits 1.5.0 CCOCCOCCO

IUPAC InChI

InChI=1S/C6H14O3/c1-2-8-5-6-9-4-3-7/h7H,2-6H2,1H3

IUPAC InChI key

XXJWXESWEXIICW-UHFFFAOYSA-N
AE3

wwPDB Information

Atom count

23 (9 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-09-29

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned