ISDA: 9N24

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: H3W

IUPAC Name: bisphenol-B

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: C16 H18 O2

Molecular weight: 242.313

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 2

Rotatable Bonds: 7

Heavy Atoms: 18

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.6	4-[2-(4-hydroxyphenyl)butan-2-yl]phenol

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C16H18O2/c1-3-16(2,12-4-8-14(17)9-5-12)13-6-10-15(18)11-7-13/h4-11,17-18H,3H2,1-2H3
InChIKey	InChI	1.03	HTVITOHKHWFJKO-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCC(C)(c1ccc(O)cc1)c2ccc(O)cc2
SMILES	CACTVS	3.385	CCC(C)(c1ccc(O)cc1)c2ccc(O)cc2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CCC(C)(c1ccc(cc1)O)c2ccc(cc2)O
SMILES	OpenEye OEToolkits	2.0.6	CCC(C)(c1ccc(cc1)O)c2ccc(cc2)O

Chemical Database Mapping