8I6

2-nonyl-4,6-bis(oxidanyl)benzoic acid

Created:	2021-12-14
Last modified:	2022-02-02

Find Related PDB Entry
1 entries where 8I6 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	44
Chiral Atom Count	0
Bond Count	44
Aromatic Bond Count	6

2D diagram of 8I6

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	2-nonyl-4,6-bis(oxidanyl)benzoic acid
Systematic Name (OpenEye OEToolkits)	2-nonyl-4,6-bis(oxidanyl)benzoic acid
Formula	C₁₆ H₂₄ O₄
Molecular Weight	280.359
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CCCCCCCCCc1cc(O)cc(O)c1C(O)=O
SMILES	OpenEye OEToolkits	2.0.7	CCCCCCCCCc1cc(cc(c1C(=O)O)O)O
Canonical SMILES	CACTVS	3.385	CCCCCCCCCc1cc(O)cc(O)c1C(O)=O
Canonical SMILES	OpenEye OEToolkits	2.0.7	CCCCCCCCCc1cc(cc(c1C(=O)O)O)O
InChI	InChI	1.03	InChI=1S/C16H24O4/c1-2-3-4-5-6-7-8-9-12-10-13(17)11-14(18)15(12)16(19)20/h10-11,17-18H,2-9H2,1H3,(H,19,20)
InChIKey	InChI	1.03	PTAHKOJJUSGQFK-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	54206743

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.