Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

268 : Summary

Code

268

One-letter code

X

Molecule name

2-phenoxyethanol

Systematic names

ProgramVersionName
ACDLabs 10.04 2-phenoxyethanol
OpenEye OEToolkits 1.5.0 2-phenoxyethanol

Formula

C8 H10 O2

Formal charge

0

Molecular weight

138.164 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O(c1ccccc1)CCO
SMILES CACTVS 3.341 OCCOc1ccccc1
SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)OCCO
Canonical SMILES CACTVS 3.341 OCCOc1ccccc1
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)OCCO

IUPAC InChI

InChI=1S/C8H10O2/c9-6-7-10-8-4-2-1-3-5-8/h1-5,9H,6-7H2

IUPAC InChI key

QCDWFXQBSFUVSP-UHFFFAOYSA-N
268

wwPDB Information

Atom count

20 (10 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-10-02

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned