Chemical Components in the PDB

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TC7 : Summary

Code

TC7

One-letter code

X

Molecule name

2,4,5-trichlorophenol

Systematic names

ProgramVersionName
ACDLabs 10.04 2,4,5-trichlorophenol
OpenEye OEToolkits 1.5.0 2,4,5-trichlorophenol

Formula

C6 H3 Cl3 O

Formal charge

0

Molecular weight

197.446 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Clc1cc(O)c(Cl)cc1Cl
SMILES CACTVS 3.341 Oc1cc(Cl)c(Cl)cc1Cl
SMILES OpenEye OEToolkits 1.5.0 c1c(c(cc(c1Cl)Cl)Cl)O
Canonical SMILES CACTVS 3.341 Oc1cc(Cl)c(Cl)cc1Cl
Canonical SMILES OpenEye OEToolkits 1.5.0 c1c(c(cc(c1Cl)Cl)Cl)O

IUPAC InChI

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

IUPAC InChI key

LHJGJYXLEPZJPM-UHFFFAOYSA-N
TC7

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

2007-09-20

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned