ContaminantDB: Haloxon

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

Record Information

Version

1.0

Creation Date

2016-05-22 05:35:06 UTC

Update Date

2016-11-09 01:15:52 UTC

Accession Number

CHEM018841

Identification

Common Name

Haloxon

Class

Small Molecule

Description

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Haloxon	MeSH
Phosphoric acid-bis(2-chloroethyl)(3-chloro-4-methyl-7-coumarin)	MeSH
Eustidil	MeSH
3-Chloro-4-methyl-2-oxo-2H-chromen-7-yl bis(2-chloroethyl) phosphoric acid	Generator

Chemical Formula

C₁₄H₁₄Cl₃O₆P

Average Molecular Mass

415.580 g/mol

Monoisotopic Mass

413.959 g/mol

CAS Registry Number

321-55-1

IUPAC Name

3-chloro-4-methyl-2-oxo-2H-chromen-7-yl bis(2-chloroethyl) phosphate

Traditional Name

haloxon

SMILES

CC1=C(Cl)C(=O)OC2=C1C=CC(OP(=O)(OCCCl)OCCCl)=C2

InChI Identifier

InChI=1S/C14H14Cl3O6P/c1-9-11-3-2-10(8-12(11)22-14(18)13(9)17)23-24(19,20-6-4-15)21-7-5-16/h2-3,8H,4-7H2,1H3

InChI Key

KULDXINYXFTXMO-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one).

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Not Available

Direct Parent

Coumarins and derivatives

Alternative Parents

Substituents

Coumarin
Benzopyran
1-benzopyran
Pyranone
Dialkyl phosphate
Aryl chloride
Aryl halide
Organic phosphoric acid derivative
Phosphoric acid ester
Pyran
Alkyl phosphate
Benzenoid
Heteroaromatic compound
Lactone
Oxacycle
Organoheterocyclic compound
Alkyl chloride
Organooxygen compound
Organochloride
Organohalogen compound
Hydrocarbon derivative
Alkyl halide
Organic oxygen compound
Organic oxide
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	0.021 g/L	ALOGPS
logP	3.4	ALOGPS
logP	3.87	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Basic)	-7.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	71.06 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	91.13 m³·mol⁻¹	ChemAxon
Polarizability	37.1 Å³	ChemAxon
Number of Rings	2	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 GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udr-0039000000-ee4c75fd47a93e4d347b	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-9125600000-d056ba874ebe8b3fca41	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-8239200000-6e291c734e99d5b5ffea	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-9310000000-f68c55ed6d76088557ba	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0w30-0249300000-e64a4c4bfa2f7183420b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0h3r-0359100000-84b393fff16794fd03bf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0abc-2972000000-64a0be4a44e3bcd47f20	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0000900000-00c5aa73437b835dcbae	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-0090000000-503a94cd4aff42efe3ef	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0229-3492000000-b4d3c1a9f7e0aac7eeae	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03dl-0702900000-3cd4f6205a418d5a43bd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03k9-0439300000-095cc10220469ba9baad	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00rf-1941000000-f160649ab90c1c7884b7	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

DB11419

HMDB ID

HMDB0253044

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

Haloxon

Chemspider ID

9082

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

Haloxon (CHEM018841)

Structure for CHEM018841: Haloxon