XQI

METHYL 2-(3,5-DIHYDROXYPHENYL)ETHANOATE

Created:	2011-03-25
Last modified:	2011-06-04

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2 entries where XQI is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	23
Chiral Atom Count	0
Bond Count	23
Aromatic Bond Count	6

2D diagram of XQI

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Chemical Component Summary
Name	METHYL 2-(3,5-DIHYDROXYPHENYL)ETHANOATE
Systematic Name (OpenEye OEToolkits)	methyl 2-(3,5-dihydroxyphenyl)ethanoate
Formula	C₉ H₁₀ O₄
Molecular Weight	182.173
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(OC)Cc1cc(O)cc(O)c1
SMILES	CACTVS	3.370	COC(=O)Cc1cc(O)cc(O)c1
SMILES	OpenEye OEToolkits	1.7.0	COC(=O)Cc1cc(cc(c1)O)O
Canonical SMILES	CACTVS	3.370	COC(=O)Cc1cc(O)cc(O)c1
Canonical SMILES	OpenEye OEToolkits	1.7.0	COC(=O)Cc1cc(cc(c1)O)O
InChI	InChI	1.03	InChI=1S/C9H10O4/c1-13-9(12)4-6-2-7(10)5-8(11)3-6/h2-3,5,10-11H,4H2,1H3
InChIKey	InChI	1.03	LMLSBPHXMGSGCR-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	579787
ChEMBL	CHEMBL540934

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