ISDA: 7ERJ

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: JAL

IUPAC Name: 4-chloranyl-2-[(5-chloranyl-2-oxidanyl-phenyl)methyl]phenol

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(Cc2ccccc2)cc1

InChI: InChI=1S/C13H12/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13/h1-10H,11H2

InChI Key: CZZYITDELCSZES-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C13 H10 Cl2 O2

Molecular weight: 269.123

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 2

Rotatable Bonds: 4

Heavy Atoms: 17

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	4-chloranyl-2-[(5-chloranyl-2-oxidanyl-phenyl)methyl]phenol

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C13H10Cl2O2/c14-10-1-3-12(16)8(6-10)5-9-7-11(15)2-4-13(9)17/h1-4,6-7,16-17H,5H2
InChIKey	InChI	1.03	MDNWOSOZYLHTCG-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Oc1ccc(Cl)cc1Cc2cc(Cl)ccc2O
SMILES	CACTVS	3.385	Oc1ccc(Cl)cc1Cc2cc(Cl)ccc2O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(c(cc1Cl)Cc2cc(ccc2O)Cl)O
SMILES	OpenEye OEToolkits	2.0.7	c1cc(c(cc1Cl)Cc2cc(ccc2O)Cl)O

Chemical Database Mapping