ContaminantDB: Lead, dihydroxy[2,4,6-trinitro-1,3-benzenediolato(2-)]di-

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 03:09:59 UTC

Update Date

2016-11-09 01:14:03 UTC

Accession Number

CHEM009709

Identification

Common Name

Lead, dihydroxy[2,4,6-trinitro-1,3-benzenediolato(2-)]di-

Class

Small Molecule

Description

Not Available

Contaminant Sources

HPV EPA Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Bis(-plumbanylium) 2,4,6-trinitrobenzene-1,3-bis(olic acid) dihydric acid	Generator
Bis(λ²-plumbanylium) 2,4,6-trinitrobenzene-1,3-bis(olic acid) dihydric acid	Generator

Chemical Formula

C₆H₇N₃O₁₀Pb₂

Average Molecular Mass

695.500 g/mol

Monoisotopic Mass

696.966 g/mol

CAS Registry Number

12403-82-6

IUPAC Name

bis(λ²-plumbanylium) 2,4,6-trinitrobenzene-1,3-bis(olate) dihydrate

Traditional Name

bis(λ²-plumbanylium) 2,4,6-trinitrobenzene-1,3-bis(olate) dihydrate

SMILES

O.O.[PbH+].[PbH+].[O-]C1=C(C([O-])=C(C=C1N(=O)=O)N(=O)=O)N(=O)=O

InChI Identifier

InChI=1S/C6H3N3O8.2H2O.2Pb.2H/c10-5-2(7(12)13)1-3(8(14)15)6(11)4(5)9(16)17;;;;;;/h1,10-11H;2*1H2;;;;/q;;;2*+1;;/p-2

InChI Key

XEDALWPBVPJMGV-UHFFFAOYSA-L

Chemical Taxonomy

Description

belongs to the class of organic compounds known as metal p-nitrophenoxides. These are para-nitrophenoxide derivatives that are linked to a metal atom.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Metal p-nitrophenoxides

Alternative Parents

Substituents

Metal p-nitrophenoxide
Nitrobenzene
Nitroaromatic compound
Phenoxide
Monocyclic benzene moiety
Organic nitro compound
C-nitro compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Allyl-type 1,3-dipolar organic compound
Organic oxoazanium
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organic lead salt
Organic salt
Organooxygen compound
Organonitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	13.5 g/L	ALOGPS
logP	0.71	ALOGPS
logP	1.19	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	1.25	ChemAxon
pKa (Strongest Basic)	-8.2	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	183.58 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	73.09 m³·mol⁻¹	ChemAxon
Polarizability	16.96 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0000000900-51a1221044f649b86f39	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-0000000900-51a1221044f649b86f39	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-0000000900-51a1221044f649b86f39	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0000000900-71387bf7eb0e28df516c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0000000900-71387bf7eb0e28df516c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-0000000900-71387bf7eb0e28df516c	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

Not Available

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Lead, dihydroxy[2,4,6-trinitro-1,3-benzenediolato(2-)]di- (CHEM009709)

Structure for CHEM009709: Lead, dihydroxy[2,4,6-trinitro-1,3-benzenediolato(2-)]di-