9W7

2-(2-chloro-4-nitrophenoxy)-5-ethyl-4-fluorophenol

Created:	2014-10-27
Last modified:	2015-03-04

Find Related PDB Entry
2 entries where 9W7 is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	32
Chiral Atom Count	0
Bond Count	33
Aromatic Bond Count	12

2D diagram of 9W7

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	2-(2-chloro-4-nitrophenoxy)-5-ethyl-4-fluorophenol
Systematic Name (OpenEye OEToolkits)	2-(2-chloranyl-4-nitro-phenoxy)-5-ethyl-4-fluoranyl-phenol
Formula	C₁₄ H₁₁ Cl F N O₄
Molecular Weight	311.693
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc2cc(ccc2Oc1cc(F)c(cc1O)CC)[N+]([O-])=O
SMILES	CACTVS	3.385	CCc1cc(O)c(Oc2ccc(cc2Cl)[N+]([O-])=O)cc1F
SMILES	OpenEye OEToolkits	1.7.6	CCc1cc(c(cc1F)Oc2ccc(cc2Cl)[N+](=O)[O-])O
Canonical SMILES	CACTVS	3.385	CCc1cc(O)c(Oc2ccc(cc2Cl)[N+]([O-])=O)cc1F
Canonical SMILES	OpenEye OEToolkits	1.7.6	CCc1cc(c(cc1F)Oc2ccc(cc2Cl)[N+](=O)[O-])O
InChI	InChI	1.03	InChI=1S/C14H11ClFNO4/c1-2-8-5-12(18)14(7-11(8)16)21-13-4-3-9(17(19)20)6-10(13)15/h3-7,18H,2H2,1H3
InChIKey	InChI	1.03	RGNGXGXBSAFDJR-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	90657082

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.