Chemical Components in the PDB

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CFA : Summary

Code

CFA

One-letter code

X

Molecule name

(2,4-DICHLOROPHENOXY)ACETIC ACID

Synonyms

2,4-DICHLOROPHENOXYACETIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 (2,4-dichlorophenoxy)acetic acid
OpenEye OEToolkits 1.5.0 2-(2,4-dichlorophenoxy)ethanoic acid

Formula

C8 H6 Cl2 O3

Formal charge

0

Molecular weight

221.037 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Clc1cc(Cl)ccc1OCC(=O)O
SMILES CACTVS 3.341 OC(=O)COc1ccc(Cl)cc1Cl
SMILES OpenEye OEToolkits 1.5.0 c1cc(c(cc1Cl)Cl)OCC(=O)O
Canonical SMILES CACTVS 3.341 OC(=O)COc1ccc(Cl)cc1Cl
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(c(cc1Cl)Cl)OCC(=O)O

IUPAC InChI

InChI=1S/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12)

IUPAC InChI key

OVSKIKFHRZPJSS-UHFFFAOYSA-N
CFA

wwPDB Information

Atom count

19 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2001-12-05

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned