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4ET : Summary

Code

4ET

One-letter code

X

Molecule name

(5-chloro-2-hydroxyphenyl)(4-hydroxyphenyl)methanone

Systematic names

ProgramVersionName
ACDLabs 12.01 (5-chloro-2-hydroxyphenyl)(4-hydroxyphenyl)methanone
OpenEye OEToolkits 1.9.2 (5-chloranyl-2-oxidanyl-phenyl)-(4-hydroxyphenyl)methanone

Formula

C13 H9 Cl O3

Formal charge

0

Molecular weight

248.662 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1cc(c(cc1)O)C(c2ccc(cc2)O)=O
SMILES CACTVS 3.385 Oc1ccc(cc1)C(=O)c2cc(Cl)ccc2O
SMILES OpenEye OEToolkits 1.9.2 c1cc(ccc1C(=O)c2cc(ccc2O)Cl)O
Canonical SMILES CACTVS 3.385 Oc1ccc(cc1)C(=O)c2cc(Cl)ccc2O
Canonical SMILES OpenEye OEToolkits 1.9.2 c1cc(ccc1C(=O)c2cc(ccc2O)Cl)O

IUPAC InChI

InChI=1S/C13H9ClO3/c14-9-3-6-12(16)11(7-9)13(17)8-1-4-10(15)5-2-8/h1-7,15-16H

IUPAC InChI key

AXWPSTUQDSXPCN-UHFFFAOYSA-N
4ET

wwPDB Information

Atom count

26 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-03-11

Last modified at

2016-03-04

Status

Released

Obsoleted

Not Assigned