Chemical Components in the PDB

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CEE : Summary

Code

CEE

One-letter code

X

Molecule name

(2-chloroethyl)benzene

Systematic names

ProgramVersionName
ACDLabs 10.04 (2-chloroethyl)benzene
OpenEye OEToolkits 1.5.0 2-chloroethylbenzene

Formula

C8 H9 Cl

Formal charge

0

Molecular weight

140.61 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 ClCCc1ccccc1
SMILES CACTVS 3.341 ClCCc1ccccc1
SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)CCCl
Canonical SMILES CACTVS 3.341 ClCCc1ccccc1
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)CCCl

IUPAC InChI

InChI=1S/C8H9Cl/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7H2

IUPAC InChI key

MNNZINNZIQVULG-UHFFFAOYSA-N
CEE

wwPDB Information

Atom count

18 (9 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-02-16

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned