ISDA: 6I65

H3Z

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: H3Z

IUPAC Name: 4-propan-2-ylphenol

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: C9 H12 O

Molecular weight: 136.191

Hydrogen Bond Acceptor: 1

Hydrogen Bond Donor: 1

Rotatable Bonds: 4

Heavy Atoms: 10

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.6	4-propan-2-ylphenol

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C9H12O/c1-7(2)8-3-5-9(10)6-4-8/h3-7,10H,1-2H3
InChIKey	InChI	1.03	YQUQWHNMBPIWGK-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)c1ccc(O)cc1
SMILES	CACTVS	3.385	CC(C)c1ccc(O)cc1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CC(C)c1ccc(cc1)O
SMILES	OpenEye OEToolkits	2.0.6	CC(C)c1ccc(cc1)O

Chemical Database Mapping

Database	Reference ID
ChEMBL	CHEMBL29966
PubChem	7465
ChEBI	CHEBI:167172
SureChEMBL	28954
HMDB	HMDB0031446