Chemical Components in the PDB

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FT2 : Summary

Code

FT2

One-letter code

X

Molecule name

5-(chloromethyl)-2-(2,4-dichlorophenoxy)phenol

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.6.1 5-(chloromethyl)-2-(2,4-dichlorophenoxy)phenol

Formula

C13 H9 Cl3 O2

Formal charge

0

Molecular weight

303.568 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.352 Oc1cc(CCl)ccc1Oc2ccc(Cl)cc2Cl
SMILES OpenEye OEToolkits 1.7.0 c1cc(c(cc1CCl)O)Oc2ccc(cc2Cl)Cl
Canonical SMILES CACTVS 3.352 Oc1cc(CCl)ccc1Oc2ccc(Cl)cc2Cl
Canonical SMILES OpenEye OEToolkits 1.7.0 c1cc(c(cc1CCl)O)Oc2ccc(cc2Cl)Cl

IUPAC InChI

InChI=1S/C13H9Cl3O2/c14-7-8-1-3-13(11(17)5-8)18-12-4-2-9(15)6-10(12)16/h1-6,17H,7H2

IUPAC InChI key

XVCALTYAVXDHNO-UHFFFAOYSA-N
FT2

wwPDB Information

Atom count

27 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-02-25

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned