ContaminantDB: Benzene, 1,1'-(1-methylethylidene)bis 3,5-dibromo-4-(mono-2,3-dibromopropoxy ether)-

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

Record Information

Version

1.0

Creation Date

2016-06-03 11:05:59 UTC

Update Date

2016-11-09 01:22:57 UTC

Accession Number

CHEM043614

Identification

Common Name

Benzene, 1,1'-(1-methylethylidene)bis 3,5-dibromo-4-(mono-2,3-dibromopropoxy ether)-

Class

Small Molecule

Description

Not Available

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Not Available

Chemical Formula

C₁₈H₁₆Br₆O₂

Average Molecular Mass

743.748 g/mol

Monoisotopic Mass

737.625 g/mol

CAS Registry Number

Not Available

IUPAC Name

2,6-dibromo-4-{2-[3,5-dibromo-4-(2,3-dibromopropoxy)phenyl]propan-2-yl}phenol

Traditional Name

2,6-dibromo-4-{2-[3,5-dibromo-4-(2,3-dibromopropoxy)phenyl]propan-2-yl}phenol

SMILES

CC(C)(C1=CC(Br)=C(O)C(Br)=C1)C1=CC(Br)=C(OCC(Br)CBr)C(Br)=C1

InChI Identifier

InChI=1S/C18H16Br6O2/c1-18(2,9-3-12(21)16(25)13(22)4-9)10-5-14(23)17(15(24)6-10)26-8-11(20)7-19/h3-6,11,25H,7-8H2,1-2H3

InChI Key

YBVBKLIUGRLSCC-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylmethanes

Direct Parent

Diphenylmethanes

Alternative Parents

Substituents

Diphenylmethane
Phenylpropane
Phenoxy compound
2-halophenol
2-bromophenol
Phenol ether
Halobenzene
Alkyl aryl ether
Bromobenzene
Phenol
Aryl halide
Aryl bromide
Ether
Organooxygen compound
Organobromide
Organohalogen compound
Alkyl halide
Alkyl bromide
Organic oxygen compound
Hydrocarbon derivative
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	5.3e-05 g/L	ALOGPS
logP	7.74	ALOGPS
logP	9.03	ChemAxon
logS	-7.2	ALOGPS
pKa (Strongest Acidic)	6.88	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	29.46 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	138.57 m³·mol⁻¹	ChemAxon
Polarizability	51.6 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0200030900-d5b829bb335dc4cc243b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000j-0510131900-d31b501b349cd80b6bb1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-045d-2710590000-5699f2649da6b672e910	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0000081900-f0b45cdd2b131fcd159e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0000091100-294c372b5b950347c395	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000i-0030091000-673941289060e01f7260	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

102198080

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

Benzene, 1,1'-(1-methylethylidene)bis 3,5-dibromo-4-(mono-2,3-dibromopropoxy ether)- (CHEM043614)

Structure for CHEM043614: Benzene, 1,1'-(1-methylethylidene)bis 3,5-dibromo-4-(mono-2,3-dibromopropoxy ether)-