Chemical Components in the PDB

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T6C : Summary

Code

T6C

One-letter code

X

Molecule name

2,4,6-trichlorophenol

Systematic names

ProgramVersionName
ACDLabs 12.01 2,4,6-trichlorophenol
OpenEye OEToolkits 1.7.6 2,4,6-tris(chloranyl)phenol

Formula

C6 H3 Cl3 O

Formal charge

0

Molecular weight

197.446 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1cc(Cl)cc(Cl)c1O
SMILES CACTVS 3.370 Oc1c(Cl)cc(Cl)cc1Cl
SMILES OpenEye OEToolkits 1.7.6 c1c(cc(c(c1Cl)O)Cl)Cl
Canonical SMILES CACTVS 3.370 Oc1c(Cl)cc(Cl)cc1Cl
Canonical SMILES OpenEye OEToolkits 1.7.6 c1c(cc(c(c1Cl)O)Cl)Cl

IUPAC InChI

InChI=1S/C6H3Cl3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H

IUPAC InChI key

LINPIYWFGCPVIE-UHFFFAOYSA-N
T6C

wwPDB Information

Atom count

13 (10 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-05-09

Last modified at

2013-08-30

Status

Released

Obsoleted

Not Assigned