16S

2-(3,4-dihydroxyphenyl)-4H-chromen-4-one

Created:	2012-10-22
Last modified:	2020-06-05

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1 entries where 16S is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	29
Chiral Atom Count	0
Bond Count	31
Aromatic Bond Count	12

2D diagram of 16S

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Chemical Component Summary
Name	2-(3,4-dihydroxyphenyl)-4H-chromen-4-one
Synonyms	3',4'-Dihydroxyflavone
Systematic Name (OpenEye OEToolkits)	2-[3,4-bis(oxidanyl)phenyl]chromen-4-one
Formula	C₁₅ H₁₀ O₄
Molecular Weight	254.237
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C1c3c(OC(=C1)c2ccc(O)c(O)c2)cccc3
SMILES	CACTVS	3.370	Oc1ccc(cc1O)C2=CC(=O)c3ccccc3O2
SMILES	OpenEye OEToolkits	1.7.6	c1ccc2c(c1)C(=O)C=C(O2)c3ccc(c(c3)O)O
Canonical SMILES	CACTVS	3.370	Oc1ccc(cc1O)C2=CC(=O)c3ccccc3O2
Canonical SMILES	OpenEye OEToolkits	1.7.6	c1ccc2c(c1)C(=O)C=C(O2)c3ccc(c(c3)O)O
InChI	InChI	1.03	InChI=1S/C15H10O4/c16-11-6-5-9(7-13(11)18)15-8-12(17)10-3-1-2-4-14(10)19-15/h1-8,16,18H
InChIKey	InChI	1.03	SRNPMQHYWVKBAV-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL222556
PubChem	145726
ChEMBL	CHEMBL222556

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