ISDA: 6LN1

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: EKU

IUPAC Name: 1,3,5,8-tetrakis(oxidanyl)xanthen-9-one

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=c1c2ccccc2oc2ccccc12

InChI: InChI=1S/C13H8O2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H

InChI Key: JNELGWHKGNBSMD-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C13 H8 O6

Molecular weight: 260.199

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 4

Rotatable Bonds: 4

Heavy Atoms: 19

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	1,3,5,8-tetrakis(oxidanyl)xanthen-9-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C13H8O6/c14-5-3-8(17)10-9(4-5)19-13-7(16)2-1-6(15)11(13)12(10)18/h1-4,14-17H
InChIKey	InChI	1.03	MPXAWSABMVLIBU-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Oc1cc(O)c2C(=O)c3c(O)ccc(O)c3Oc2c1
SMILES	CACTVS	3.385	Oc1cc(O)c2C(=O)c3c(O)ccc(O)c3Oc2c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(c2c(c1O)C(=O)c3c(cc(cc3O2)O)O)O
SMILES	OpenEye OEToolkits	2.0.7	c1cc(c2c(c1O)C(=O)c3c(cc(cc3O2)O)O)O

Chemical Database Mapping