HE9

methyl 3,4-bis(oxidanyl)benzoate

Created:	2020-12-23
Last modified:	2021-05-12

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2 entries where HE9 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	20
Chiral Atom Count	0
Bond Count	20
Aromatic Bond Count	6

2D diagram of HE9

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Chemical Component Summary
Name	methyl 3,4-bis(oxidanyl)benzoate
Systematic Name (OpenEye OEToolkits)	methyl 3,4-bis(oxidanyl)benzoate
Formula	C₈ H₈ O₄
Molecular Weight	168.147
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	COC(=O)c1ccc(O)c(O)c1
SMILES	OpenEye OEToolkits	2.0.7	COC(=O)c1ccc(c(c1)O)O
Canonical SMILES	CACTVS	3.385	COC(=O)c1ccc(O)c(O)c1
Canonical SMILES	OpenEye OEToolkits	2.0.7	COC(=O)c1ccc(c(c1)O)O
InChI	InChI	1.03	InChI=1S/C8H8O4/c1-12-8(11)5-2-3-6(9)7(10)4-5/h2-4,9-10H,1H3
InChIKey	InChI	1.03	CUFLZUDASVUNOE-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL486027
PubChem	287064
ChEMBL	CHEMBL486027
ChEBI	CHEBI:132366

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.