ISDA: 4YXU

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: MBO

IUPAC Name: MERCURIBENZOIC 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 H5 Hg O2

Molecular weight: 321.703

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 1

Rotatable Bonds: 1

Heavy Atoms: 10

Systematic name

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

Chemical Descriptors

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

Chemical Database Mapping

Database	Reference ID
DrugBank	DB03975
PubChem	8747
ChEBI	CHEBI:28886
SureChEMBL	677378