ISDA: 4JVN

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: YUG

IUPAC Name: 2,6-dibromo-3-(2,4-dibromophenoxy)phenol

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(Oc2ccccc2)cc1

InChI: InChI=1S/C12H10O/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10H

InChI Key: USIUVYZYUHIAEV-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C12 H6 Br4 O2

Molecular weight: 501.791

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 1

Rotatable Bonds: 3

Heavy Atoms: 18

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	2,6-dibromo-3-(2,4-dibromophenoxy)phenol
OpenEye OEToolkits	1.7.6	3-[2,4-bis(bromanyl)phenoxy]-2,6-bis(bromanyl)phenol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Brc2ccc(Oc1ccc(Br)cc1Br)c(Br)c2O
InChI	InChI	1.03	InChI=1S/C12H6Br4O2/c13-6-1-3-9(8(15)5-6)18-10-4-2-7(14)12(17)11(10)16/h1-5,17H
InChIKey	InChI	1.03	JKSJZAPNQVINPS-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	Oc1c(Br)ccc(Oc2ccc(Br)cc2Br)c1Br
SMILES	CACTVS	3.370	Oc1c(Br)ccc(Oc2ccc(Br)cc2Br)c1Br
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	c1cc(c(cc1Br)Br)Oc2ccc(c(c2Br)O)Br
SMILES	OpenEye OEToolkits	1.7.6	c1cc(c(cc1Br)Br)Oc2ccc(c(c2Br)O)Br

Chemical Database Mapping

Database	Reference ID
PubChem	10885611
ZINC	ZINC000098209653