ISDA: 1HJ1

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: PMB

IUPAC Name: PARA-MERCURY-BENZENESULFONIC 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: C6 H5 Cl Hg O3 S

Molecular weight: 393.210

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 1

Rotatable Bonds: 2

Heavy Atoms: 12

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	chlorido(4-sulfophenyl)mercury
OpenEye OEToolkits	3.1.0.0	chloranyl-(4-sulfophenyl)mercury

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	OS(=O)(=O)c1ccc([Hg]Cl)cc1
InChI	InChI	1.06	InChI=1S/C6H5O3S.ClH.Hg/c7-10(8,9)6-4-2-1-3-5-6;;/h2-5H,(H,7,8,9);1H;/q;;+1/p-1
InChIKey	InChI	1.06	XXEBDPRHFAWOND-UHFFFAOYSA-M
SMILES_CANONICAL	CACTVS	3.385	O[S](=O)(=O)c1ccc([Hg]Cl)cc1
SMILES	CACTVS	3.385	O[S](=O)(=O)c1ccc([Hg]Cl)cc1
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1cc(ccc1S(=O)(=O)O)[Hg]Cl
SMILES	OpenEye OEToolkits	3.1.0.0	c1cc(ccc1S(=O)(=O)O)[Hg]Cl

Chemical Database Mapping

Database	Reference ID
DrugBank	DB02983
PubChem	65258
ChEBI	CHEBI:49823
SureChEMBL	3980997