ContaminantDB: (1R)-1-[(4R,4aR,8aS)-2,6-bis(4-chlorophenyl)tetrahydro[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]ethane-1,2-diol

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

Record Information

Version

1.0

Creation Date

2016-06-03 12:51:10 UTC

Update Date

2016-11-09 01:23:17 UTC

Accession Number

CHEM045125

Identification

Common Name

(1R)-1-[(4R,4aR,8aS)-2,6-bis(4-chlorophenyl)tetrahydro[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]ethane-1,2-diol

Class

Small Molecule

Description

Not Available

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₁H₂₂Cl₂O₆

Average Molecular Mass

441.300 g/mol

Monoisotopic Mass

440.079 g/mol

CAS Registry Number

82203-23-4

IUPAC Name

1-[2,6-bis(4-chlorophenyl)-4-methyl-hexahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]ethane-1,2-diol

Traditional Name

1-[2,6-bis(4-chlorophenyl)-4-methyl-tetrahydro-2H-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]ethane-1,2-diol

SMILES

CC1(OC(OC2COC(OC12)C1=CC=C(Cl)C=C1)C1=CC=C(Cl)C=C1)C(O)CO

InChI Identifier

InChI=1S/C21H22Cl2O6/c1-21(17(25)10-24)18-16(27-20(29-21)13-4-8-15(23)9-5-13)11-26-19(28-18)12-2-6-14(22)7-3-12/h2-9,16-20,24-25H,10-11H2,1H3

InChI Key

YULFFYZCWUUTNC-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as chlorobenzenes. Chlorobenzenes are compounds containing one or more chlorine atoms attached to a benzene moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Halobenzenes

Direct Parent

Chlorobenzenes

Alternative Parents

Substituents

Chlorobenzene
Meta-dioxane
Aryl chloride
Aryl halide
1,2-diol
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Acetal
Organic oxygen compound
Organohalogen compound
Organochloride
Organooxygen compound
Alcohol
Primary alcohol
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	0.018 g/L	ALOGPS
logP	3.1	ALOGPS
logP	4.09	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	13.14	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	77.38 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	106.42 m³·mol⁻¹	ChemAxon
Polarizability	44.1 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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	splash10-0006-0121900000-f3c37a015d60ee014d62	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-5391100000-fa2e76e715cfeb4526d9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-2910000000-11b68c1d95cc4a35442b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004r-1039600000-3f9354bc1a84220e9b51	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-052s-2390000000-37cad5afa1fbd76018b4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00kr-2912000000-c182dcde4c1724519b1d	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

(1R)-1-[(4R,4aR,8aS)-2,6-bis(4-chlorophenyl)tetrahydro[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]ethane-1,2-diol (CHEM045125)

Structure for CHEM045125: (1R)-1-[(4R,4aR,8aS)-2,6-bis(4-chlorophenyl)tetrahydro[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]ethane-1,2-diol