ContaminantDB: Oxazolidine, 3-(dichloroacetyl)-5-(2-furanyl)-2,2-dimethyl-, (5R)-

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

Record Information

Version

1.0

Creation Date

2016-05-19 03:08:31 UTC

Update Date

2016-11-09 01:14:02 UTC

Accession Number

CHEM009641

Identification

Common Name

Oxazolidine, 3-(dichloroacetyl)-5-(2-furanyl)-2,2-dimethyl-, (5R)-

Class

Small Molecule

Description

Herbicide safener for gramineous crops

Contaminant Sources

HPV EPA Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(RS)-3-Dichloroacetyl-5-(2-furanyl)-2,2-dimethyloxazolidine	HMDB
3-(Dichloroacetyl)-5-(2-furanyl)-2,2-dimethyl-oxazolidine	HMDB
3-(Dichloroacetyl)-5-(2-furanyl)-2,2-dimethyloxazolidine	HMDB
Furilazole	HMDB
Nanogen index code fua (3-010)	HMDB

Chemical Formula

C₁₁H₁₃Cl₂NO₃

Average Molecular Mass

278.132 g/mol

Monoisotopic Mass

277.027 g/mol

CAS Registry Number

121776-57-6

IUPAC Name

2,2-dichloro-1-[5-(furan-2-yl)-2,2-dimethyl-1,3-oxazolidin-3-yl]ethan-1-one

Traditional Name

furilazole

SMILES

CC1(C)OC(CN1C(=O)C(Cl)Cl)C1=CC=CO1

InChI Identifier

InChI=1S/C11H13Cl2NO3/c1-11(2)14(10(15)9(12)13)6-8(17-11)7-4-3-5-16-7/h3-5,8-9H,6H2,1-2H3

InChI Key

MCNOFYBITGAAGM-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as oxazolidines. Oxazolidines are compounds containing an oxazolidine moiety, which consists of a saturated aliphatic five-member ring with one oxygen atom, one nitrogen, three carbon atoms, and two double bonds.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azolidines

Sub Class

Oxazolidines

Direct Parent

Oxazolidines

Alternative Parents

Substituents

Furan
Oxazolidine
Tertiary carboxylic acid amide
Heteroaromatic compound
Carboxamide group
Carboxylic acid derivative
Azacycle
Oxacycle
Organic oxide
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Organic oxygen compound
Alkyl chloride
Organic nitrogen compound
Carbonyl group
Alkyl halide
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	0.21 g/L	ALOGPS
logP	2.44	ALOGPS
logP	1.91	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	16.45	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	42.68 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	64.66 m³·mol⁻¹	ChemAxon
Polarizability	26.38 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	splash10-001i-9300000000-4dc6b21a3ebe3fcb6a5e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0790000000-aa5d31e586425d4c2c34	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-02di-0950000000-0765e1ceda3c00d9a375	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-1900000000-22d6bf55beebeca7590f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0190000000-29f7d5df12e5cf7eb0ad	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-015c-5930000000-4803f70f2c7793a3d0a4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a5i-9800000000-5b4cb7acc08e877b3ee4	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

HMDB0037131

FooDB ID

FDB016125

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

77743

ChEBI ID

Not Available

PubChem Compound ID

86187

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.

Oxazolidine, 3-(dichloroacetyl)-5-(2-furanyl)-2,2-dimethyl-, (5R)- (CHEM009641)

Structure for CHEM009641: Oxazolidine, 3-(dichloroacetyl)-5-(2-furanyl)-2,2-dimethyl-, (5R)-