ISDA: 9YJV

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1CXI

IUPAC Name: (1P)-2,2',3,5',6-pentachloro-1,1'-biphenyl

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(-c2ccccc2)cc1

InChI: InChI=1S/C12H10/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1-10H

InChI Key: ZUOUZKKEUPVFJK-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C12 H5 Cl5

Molecular weight: 326.433

Hydrogen Bond Acceptor: 0

Hydrogen Bond Donor: 0

Rotatable Bonds: 1

Heavy Atoms: 17

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	(1P)-2,2',3,5',6-pentachloro-1,1'-biphenyl
OpenEye OEToolkits	3.1.0.0	2-[2,5-bis(chloranyl)phenyl]-1,3,4-tris(chloranyl)benzene

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Clc1c(c2cc(Cl)ccc2Cl)c(Cl)ccc1Cl
InChI	InChI	1.06	InChI=1S/C12H5Cl5/c13-6-1-2-8(14)7(5-6)11-9(15)3-4-10(16)12(11)17/h1-5H
InChIKey	InChI	1.06	GXNNLIMMEXHBKV-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Clc1ccc(Cl)c(c1)c2c(Cl)ccc(Cl)c2Cl
SMILES	CACTVS	3.385	Clc1ccc(Cl)c(c1)c2c(Cl)ccc(Cl)c2Cl
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1cc(c(cc1Cl)c2c(ccc(c2Cl)Cl)Cl)Cl
SMILES	OpenEye OEToolkits	3.1.0.0	c1cc(c(cc1Cl)c2c(ccc(c2Cl)Cl)Cl)Cl