Chemical Components in the PDB

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258 : Summary

Code

258

One-letter code

X

Molecule name

(2-chloroethoxy)benzene

Systematic names

ProgramVersionName
ACDLabs 10.04 (2-chloroethoxy)benzene
OpenEye OEToolkits 1.5.0 2-chloroethoxybenzene

Formula

C8 H9 Cl O

Formal charge

0

Molecular weight

156.609 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 2-chloroethyl phenyl ether
SMILES CACTVS 3.341 ClCCOc1ccccc1
SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)OCCCl
Canonical SMILES CACTVS 3.341 ClCCOc1ccccc1
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)OCCCl

IUPAC InChI

InChI=1S/C8H9ClO/c9-6-7-10-8-4-2-1-3-5-8/h1-5H,6-7H2

IUPAC InChI key

VQUYNUJARXBNPK-UHFFFAOYSA-N
258

wwPDB Information

Atom count

19 (10 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-10-01

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned