ContaminantDB: Cekafix

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:42:53 UTC

Update Date

2016-11-09 01:13:46 UTC

Accession Number

CHEM008291

Identification

Common Name

Cekafix

Class

Small Molecule

Description

Not Available

Contaminant Sources

My Exposome Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
O-3-Bromo-4-methyl-2-oxo-2H-chromen-7-yl O,O-diethyl phosphorothioic acid	Generator

Chemical Formula

C₁₄H₁₆BrO₅PS

Average Molecular Mass

407.210 g/mol

Monoisotopic Mass

405.964 g/mol

CAS Registry Number

121227-99-4

IUPAC Name

O-3-bromo-4-methyl-2-oxo-2H-chromen-7-yl O,O-diethyl phosphorothioate

Traditional Name

O-3-bromo-4-methyl-2-oxochromen-7-yl O,O-diethyl phosphorothioate

SMILES

CCOP(=S)(OCC)OC1=CC2=C(C=C1)C(C)=C(Br)C(=O)O2

InChI Identifier

InChI=1S/C14H16BrO5PS/c1-4-17-21(22,18-5-2)20-10-6-7-11-9(3)13(15)14(16)19-12(11)8-10/h6-8H,4-5H2,1-3H3

InChI Key

KJARRUUHFXDFIH-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
Aryl thiophosphate
1-benzopyran
Benzopyran
Thiophosphate triester
Pyranone
Benzenoid
Organic thiophosphoric acid or derivatives
Pyran
Thiophosphoric acid ester
Aryl halide
Aryl bromide
Heteroaromatic compound
Lactone
Oxacycle
Organoheterocyclic compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organobromide
Organohalogen compound
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	0.0029 g/L	ALOGPS
logP	4.61	ALOGPS
logP	4.31	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Basic)	-7.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	53.99 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	92.75 m³·mol⁻¹	ChemAxon
Polarizability	35.82 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 LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a6r-1109800000-4d256cd30582917c7740	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ufr-1029000000-49d5e460afe5fd26e2e8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ug3-5970000000-de4eed79fc4f676c6842	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0ufr-0109300000-b19a3e576abe7d5f21ae	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0kl1-0119000000-2523f01b5936a46ec8f6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000b-0639000000-f800be7f2a9eaa0bc9c3	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

102602025

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

Cekafix (CHEM008291)

Structure for CHEM008291: Cekafix