AO7

4-oxo-4H-1-benzopyran-2-carboxylic acid

Created:	2017-07-20
Last modified:	2021-03-13

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1 entries where AO7 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	20
Chiral Atom Count	0
Bond Count	21
Aromatic Bond Count	6

2D diagram of AO7

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Chemical Component Summary
Name	4-oxo-4H-1-benzopyran-2-carboxylic acid
Synonyms	9,10-SECOCHOLESTA-5,7,10(19)-TRIENE-1,3,25-TRIOL,2-(3-HYDROXYPROPOXY)-,(1A,2A,3B,5Z,7E)
Systematic Name (OpenEye OEToolkits)	4-oxidanylidenechromene-2-carboxylic acid
Formula	C₁₀ H₆ O₄
Molecular Weight	190.152
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(=O)(O)C2=CC(c1ccccc1O2)=O
SMILES	CACTVS	3.385	OC(=O)C1=CC(=O)c2ccccc2O1
SMILES	OpenEye OEToolkits	2.0.6	c1ccc2c(c1)C(=O)C=C(O2)C(=O)O
Canonical SMILES	CACTVS	3.385	OC(=O)C1=CC(=O)c2ccccc2O1
Canonical SMILES	OpenEye OEToolkits	2.0.6	c1ccc2c(c1)C(=O)C=C(O2)C(=O)O
InChI	InChI	1.03	InChI=1S/C10H6O4/c11-7-5-9(10(12)13)14-8-4-2-1-3-6(7)8/h1-5H,(H,12,13)
InChIKey	InChI	1.03	RVMGXWBCQGAWBR-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	2741
ChEMBL	CHEMBL83628
ChEBI	CHEBI:113552
CCDC/CSD	OYUZAL

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