HQ9

2-(6-oxidanyl-3-oxidanylidene-cyclohexa-1,4-dien-1-yl)ethanoic acid

Created:	2012-11-30
Last modified:	2014-09-05

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1 entries where HQ9 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	20
Chiral Atom Count	1
Bond Count	20
Aromatic Bond Count	0

2D diagram of HQ9

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Chemical Component Summary
Name	2-(6-oxidanyl-3-oxidanylidene-cyclohexa-1,4-dien-1-yl)ethanoic acid
Systematic Name (OpenEye OEToolkits)	2-[(6S)-6-oxidanyl-3-oxidanylidene-cyclohexa-1,4-dien-1-yl]ethanoic acid
Formula	C₈ H₈ O₄
Molecular Weight	168.147
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)CC1=CC(=O)C=CC1O
SMILES	CACTVS	3.385	O[CH]1C=CC(=O)C=C1CC(O)=O
SMILES	OpenEye OEToolkits	1.9.2	C1=CC(=O)C=C(C1O)CC(=O)O
Canonical SMILES	CACTVS	3.385	O[C@H]1C=CC(=O)C=C1CC(O)=O
Canonical SMILES	OpenEye OEToolkits	1.9.2	C1=CC(=O)C=C([C@H]1O)CC(=O)O
InChI	InChI	1.03	InChI=1S/C8H8O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3,7,10H,4H2,(H,11,12)/t7-/m0/s1
InChIKey	InChI	1.03	SORMFPBLGIOKJT-ZETCQYMHSA-N

Related Resource References

Resource Name	Reference
PubChem	137349529

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