NP-MRD: Showing NP-Card for m-Hydroxydiphenyldimercury(1+) (NP0336225)

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Record Information

Version

2.0

Created at

2024-09-11 05:17:16 UTC

Updated at

2024-09-11 05:17:16 UTC

NP-MRD ID

NP0336225

Secondary Accession Numbers

None

Natural Product Identification

Common Name

m-Hydroxydiphenyldimercury(1+)

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 05061306082D          

 15 16  0  0  0  0            999 V2000
   -0.2813   -1.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2813   -2.1777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9958   -2.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7103   -2.1777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7103   -1.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9958   -0.9402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9958   -0.1152    0.0000 Hg  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9958    0.7098    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -0.2813    1.1223    0.0000 Hg  0  0  0  0  0  0  0  0  0  0  0  0
    0.4331    1.5348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4331    2.3598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1476    2.7723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8621    2.3598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8621    1.5348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1476    1.1223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
M  CHG  1   8   1
M  END
> <DATABASE_ID>
NP0336225

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[OH+]([Hg]C1=CC=CC=C1)[Hg]C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/2C6H5.2Hg.HO/c2*1-2-4-6-5-3-1;;;/h2*1-5H;;;1H/q;;;;+1

> <INCHI_KEY>
QCNNLUFAAUYWDE-UHFFFAOYSA-N

> <FORMULA>
C12H11Hg2O

> <MOLECULAR_WEIGHT>
572.4

> <EXACT_MASS>
575.022241182

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
23.55311030921455

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
bis(phenylmercurio)oxidanium

> <ALOGPS_LOGP>
2.70

> <JCHEM_LOGP>
2.0755999999999997

> <ALOGPS_LOGS>
-1.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.510144318930666

> <JCHEM_POLAR_SURFACE_AREA>
13.59

> <JCHEM_REFRACTIVITY>
64.86350000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.08e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bis(phenylmercurio)oxidanium

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -0.525  -2.525   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.525  -4.065   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.859  -4.835   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.193  -4.065   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.193  -2.525   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.859  -1.755   0.000  0.00  0.00           C+0
HETATM    7 Hg   UNK     0      -1.859  -0.215   0.000  0.00  0.00          Hg+0
HETATM    8  O   UNK     0      -1.859   1.325   0.000  0.00  0.00           O+1
HETATM    9 Hg   UNK     0      -0.525   2.095   0.000  0.00  0.00          Hg+0
HETATM   10  C   UNK     0       0.808   2.865   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.808   4.405   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.142   5.175   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.476   4.405   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.476   2.865   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.142   2.095   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    1    5    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   10   14                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END

View in JSmol

Synonyms

Value	Source
Bis(phenylmercuri)oxonium ion	HMDB

Chemical Formula

C₁₂H₁₁Hg₂O

Average Mass

572.4000 Da

Monoisotopic Mass

575.02224 Da

IUPAC Name

bis(phenylmercurio)oxidanium

Traditional Name

bis(phenylmercurio)oxidanium

CAS Registry Number

Not Available

SMILES

[OH+]([Hg]C1=CC=CC=C1)[Hg]C1=CC=CC=C1

InChI Identifier

InChI=1S/2C6H5.2Hg.HO/c2*1-2-4-6-5-3-1;;;/h2*1-5H;;;1H/q;;;;+1

InChI Key

QCNNLUFAAUYWDE-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Not Available

Direct Parent

Benzene and substituted derivatives

Alternative Parents

Substituents

Metal aryl
Monocyclic benzene moiety
Organic metal salt
Organic transition metal salt
Organic oxygen compound
Hydrocarbon derivative
Organic salt
Organometallic compound
Organomercurial-compound
Organic transition metal moeity
Organic cation
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.7	ALOGPS
logP	2.08	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	13.59 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	64.86 m³·mol⁻¹	ChemAxon
Polarizability	23.55 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB008481

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for m-Hydroxydiphenyldimercury(1+) (NP0336225)

MOL for NP0336225 (m-Hydroxydiphenyldimercury(1+))

3D MOL for NP0336225 (m-Hydroxydiphenyldimercury(1+))

3D SDF for NP0336225 (m-Hydroxydiphenyldimercury(1+))

3D-SDF for NP0336225 (m-Hydroxydiphenyldimercury(1+))

PDB for NP0336225 (m-Hydroxydiphenyldimercury(1+))

3D PDB for NP0336225 (m-Hydroxydiphenyldimercury(1+))

SMILES for NP0336225 (m-Hydroxydiphenyldimercury(1+))

INCHI for NP0336225 (m-Hydroxydiphenyldimercury(1+))

Structure for NP0336225 (m-Hydroxydiphenyldimercury(1+))

3D Structure for NP0336225 (m-Hydroxydiphenyldimercury(1+))