ISDA: 8OGE

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: HGB

IUPAC Name: 4-(HYDROXYMERCURY)BENZOIC ACID

Formal Charge: ?

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: [c-]1ccccc1

InChI: InChI=1S/C6H5/c1-2-4-6-5-3-1/h1-5H/q-1

InChI Key: BJISZDCMBMQNIY-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C7 H6 Hg O3

Molecular weight: 338.711

Hydrogen Bond Acceptor:

Hydrogen Bond Donor:

Rotatable Bonds:

Heavy Atoms:

Systematic name

Program	Version	Descriptor
ACDLabs	10.04	(4-carboxyphenyl)(hydroxy)mercury
OpenEye OEToolkits	1.5.0	(4-carboxyphenyl)-hydroxy-mercury

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(O)c1ccc([Hg]O)cc1
SMILES_CANONICAL	CACTVS	3.341	O[Hg]c1ccc(cc1)C(O)=O
SMILES	CACTVS	3.341	O[Hg]c1ccc(cc1)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1cc(ccc1C(=O)O)[Hg]O
SMILES	OpenEye OEToolkits	1.5.0	c1cc(ccc1C(=O)O)[Hg]O
InChI	InChI	1.03	InChI=1S/C7H5O2.Hg.H2O/c8-7(9)6-4-2-1-3-5-6;;/h2-5H,(H,8,9);;1H2/q;+1;/p-1
InChIKey	InChI	1.03	WMHRYLDWLOGHSG-UHFFFAOYSA-M

Chemical Database Mapping

Database	Reference ID
DrugBank	DB01671
PubChem	10088532,101610106,129628189
ChEBI	CHEBI:49644
SureChEMBL	678164