ContaminantDB: Zirconocene dichloride

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

Record Information

Version

1.0

Creation Date

2016-05-22 04:01:45 UTC

Update Date

2016-11-09 01:15:33 UTC

Accession Number

CHEM017215

Identification

Common Name

Zirconocene dichloride

Class

Small Molecule

Description

Not Available

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₀H₁₀Cl₂Zr

Average Molecular Mass

292.310 g/mol

Monoisotopic Mass

289.921 g/mol

CAS Registry Number

1291-32-3

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

[Cl-].[Cl-].[Zr++].[CH]1C=CC=C1.C1[C]=CC=C1

InChI Identifier

InChI=1S/2C5H5.2ClH.Zr/c2*1-2-4-5-3-1;;;/h1-3H,4H2;1-5H;2*1H;/q;;;;+2/p-2

InChI Key

LMKLOQOWEOYSSR-UHFFFAOYSA-L

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as metal allyls. These are organometallic compounds containing an allylic group attached to the metal atom.

Kingdom

Organic compounds

Super Class

Organometallic compounds

Class

Metal allyls

Sub Class

Not Available

Direct Parent

Metal allyls

Alternative Parents

Substituents

Metal allyl
Metal alkyl halide
Organic metal salt
Organic transition metal salt
Transition metal alkyl
Hydrocarbon derivative
Organic salt
Organic transition metal moeity
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic 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	2.64 g/L	ALOGPS
logP	1.8	ALOGPS
logP	1.19	ChemAxon
logS	-1.4	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	22.78 m³·mol⁻¹	ChemAxon
Polarizability	7.37 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Not Available

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

Zirconocene dichloride (CHEM017215)

Structure for CHEM017215: Zirconocene dichloride