ISDA: 4MGD

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: 27N

IUPAC Name: 4,4'-(2,2,2-trichloroethane-1,1-diyl)diphenol

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: C14 H11 Cl3 O2

Molecular weight: 317.595

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 2

Rotatable Bonds: 4

Heavy Atoms: 19

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	4,4'-(2,2,2-trichloroethane-1,1-diyl)diphenol
OpenEye OEToolkits	1.7.6	4-[2,2,2-tris(chloranyl)-1-(4-hydroxyphenyl)ethyl]phenol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	ClC(Cl)(Cl)C(c1ccc(O)cc1)c2ccc(O)cc2
InChI	InChI	1.03	InChI=1S/C14H11Cl3O2/c15-14(16,17)13(9-1-5-11(18)6-2-9)10-3-7-12(19)8-4-10/h1-8,13,18-19H
InChIKey	InChI	1.03	IUGDILGOLSSKNE-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Oc1ccc(cc1)C(c2ccc(O)cc2)C(Cl)(Cl)Cl
SMILES	CACTVS	3.385	Oc1ccc(cc1)C(c2ccc(O)cc2)C(Cl)(Cl)Cl
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	c1cc(ccc1C(c2ccc(cc2)O)C(Cl)(Cl)Cl)O
SMILES	OpenEye OEToolkits	1.7.6	c1cc(ccc1C(c2ccc(cc2)O)C(Cl)(Cl)Cl)O

Chemical Database Mapping