ISDA: 7FBN

3IM
ACY

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: 3IM

IUPAC Name: 2,6-ditert-butyl-4-methyl-phenol

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: C15 H24 O

Molecular weight: 220.350

Hydrogen Bond Acceptor: 1

Hydrogen Bond Donor: 1

Rotatable Bonds: 2

Heavy Atoms: 16

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	2,6-di~{tert}-butyl-4-methyl-phenol

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C15H24O/c1-10-8-11(14(2,3)4)13(16)12(9-10)15(5,6)7/h8-9,16H,1-7H3
InChIKey	InChI	1.03	NLZUEZXRPGMBCV-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C
SMILES	CACTVS	3.385	Cc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C
SMILES	OpenEye OEToolkits	2.0.7	Cc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C

Chemical Database Mapping

Database	Reference ID
DrugBank	DB16863
ChEMBL	CHEMBL146
PubChem	31404
ChEBI	CHEBI:34247
SureChEMBL	3950
HMDB	HMDB0033826