ISDA: 6CRE

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: F9G

IUPAC Name: 5-bromo-2-methoxyphenol

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 Br O2

Molecular weight: 203.033

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 1

Rotatable Bonds: 3

Heavy Atoms: 10

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	5-bromo-2-methoxyphenol
OpenEye OEToolkits	2.0.6	5-bromanyl-2-methoxy-phenol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1(c(ccc(c1)Br)OC)O
InChI	InChI	1.03	InChI=1S/C7H7BrO2/c1-10-7-3-2-5(8)4-6(7)9/h2-4,9H,1H3
InChIKey	InChI	1.03	OLSJHVZRUFFIPL-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(Br)cc1O
SMILES	CACTVS	3.385	COc1ccc(Br)cc1O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	COc1ccc(cc1O)Br
SMILES	OpenEye OEToolkits	2.0.6	COc1ccc(cc1O)Br

Chemical Database Mapping

Database	Reference ID
PubChem	142228
ZINC	ZINC000002568133
SureChEMBL	SCHEMBL41497