EGR

ethyl 3,4,5-trihydroxybenzoate

Created:	2013-02-14
Last modified:	2021-03-01

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2 entries where EGR is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	24
Chiral Atom Count	0
Bond Count	24
Aromatic Bond Count	6

2D diagram of EGR

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Chemical Component Summary
Name	ethyl 3,4,5-trihydroxybenzoate
Synonyms	ethyl gallate
Systematic Name (OpenEye OEToolkits)	ethyl 3,4,5-tris(oxidanyl)benzoate
Formula	C₉ H₁₀ O₅
Molecular Weight	198.173
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(OCC)c1cc(O)c(O)c(O)c1
SMILES	CACTVS	3.370	CCOC(=O)c1cc(O)c(O)c(O)c1
SMILES	OpenEye OEToolkits	1.7.6	CCOC(=O)c1cc(c(c(c1)O)O)O
Canonical SMILES	CACTVS	3.370	CCOC(=O)c1cc(O)c(O)c(O)c1
Canonical SMILES	OpenEye OEToolkits	1.7.6	CCOC(=O)c1cc(c(c(c1)O)O)O
InChI	InChI	1.03	InChI=1S/C9H10O5/c1-2-14-9(13)5-3-6(10)8(12)7(11)4-5/h3-4,10-12H,2H2,1H3
InChIKey	InChI	1.03	VFPFQHQNJCMNBZ-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	13250
ChEMBL	CHEMBL453196
ChEBI	CHEBI:87247
CCDC/CSD	PIJHIA01, PIJHIA, ABITAK

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