ISDA: 7NKE

FMT
UGW

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: UGW

IUPAC Name: 2,4-di~{tert}-butylphenol

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccccc1

InChI: InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H

InChI Key: UHOVQNZJYSORNB-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C14 H22 O

Molecular weight: 206.324

Hydrogen Bond Acceptor: 1

Hydrogen Bond Donor: 1

Rotatable Bonds: 1

Heavy Atoms: 15

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	2,4-di~{tert}-butylphenol

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C14H22O/c1-13(2,3)10-7-8-12(15)11(9-10)14(4,5)6/h7-9,15H,1-6H3
InChIKey	InChI	1.03	ICKWICRCANNIBI-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)(C)c1ccc(O)c(c1)C(C)(C)C
SMILES	CACTVS	3.385	CC(C)(C)c1ccc(O)c(c1)C(C)(C)C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(C)(C)c1ccc(c(c1)C(C)(C)C)O
SMILES	OpenEye OEToolkits	2.0.7	CC(C)(C)c1ccc(c(c1)C(C)(C)C)O

Chemical Database Mapping

Database	Reference ID
PubChem	7311
ChEBI	89188
ZINC	ZINC000001081075
SureChEMBL	SCHEMBL109921
HMDB	HMDB0013816