ISDA: 9WB6

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1EVU

IUPAC Name: 1-[2,4-bis(oxidanyl)phenyl]ethanone

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccccc1

InChI: InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H

InChI Key: UHOVQNZJYSORNB-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C8 H8 O3

Molecular weight: 152.147

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 2

Rotatable Bonds: 4

Heavy Atoms: 11

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	1-[2,4-bis(oxidanyl)phenyl]ethanone

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C8H8O3/c1-5(9)7-3-2-6(10)4-8(7)11/h2-4,10-11H,1H3
InChIKey	InChI	1.06	SULYEHHGGXARJS-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(=O)c1ccc(O)cc1O
SMILES	CACTVS	3.385	CC(=O)c1ccc(O)cc1O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(=O)c1ccc(cc1O)O
SMILES	OpenEye OEToolkits	2.0.7	CC(=O)c1ccc(cc1O)O

Chemical Database Mapping