ISDA: 6ONK

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: MZG

IUPAC Name: 4-chloro-2-methylphenol

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: C7 H7 Cl O

Molecular weight: 142.583

Hydrogen Bond Acceptor: 1

Hydrogen Bond Donor: 1

Rotatable Bonds: 2

Heavy Atoms: 9

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	4-chloro-2-methylphenol
OpenEye OEToolkits	2.0.7	4-chloranyl-2-methyl-phenol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1cc(cc(C)c1O)Cl
InChI	InChI	1.03	InChI=1S/C7H7ClO/c1-5-4-6(8)2-3-7(5)9/h2-4,9H,1H3
InChIKey	InChI	1.03	RHPUJHQBPORFGV-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1cc(Cl)ccc1O
SMILES	CACTVS	3.385	Cc1cc(Cl)ccc1O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1cc(ccc1O)Cl
SMILES	OpenEye OEToolkits	2.0.7	Cc1cc(ccc1O)Cl

Chemical Database Mapping

Database	Reference ID
ChEMBL	CHEMBL194121
PubChem	14855
ChEBI	CHEBI:1800
SureChEMBL	171059
HMDB	HMDB0246384