ContaminantDB: Furalaxyl

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:37:21 UTC

Update Date

2016-11-09 01:13:43 UTC

Accession Number

CHEM008074

Identification

Common Name

Furalaxyl

Class

Small Molecule

Description

An alanine derivative that is the N-furoyl derivative of methyl N-(2,6-dimethylphenyl)alaninate

Contaminant Sources

My Exposome Chemicals
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Value	Source
Methyl N-(2,6-dimethylphenyl)-N-2-furoylalaninic acid	Generator
Furalaxyl	MeSH

Chemical Formula

C₁₇H₁₉NO₄

Average Molecular Mass

301.342 g/mol

Monoisotopic Mass

301.131 g/mol

CAS Registry Number

57646-30-7

IUPAC Name

methyl 2-[N-(2,6-dimethylphenyl)-1-(furan-2-yl)formamido]propanoate

Traditional Name

furalaxyl

SMILES

COC(=O)C(C)N(C(=O)C1=CC=CO1)C1=C(C)C=CC=C1C

InChI Identifier

InChI=1S/C17H19NO4/c1-11-7-5-8-12(2)15(11)18(13(3)17(20)21-4)16(19)14-9-6-10-22-14/h5-10,13H,1-4H3

InChI Key

CIEXPHRYOLIQQD-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as 2-furanilides. These are aromatic heterocyclic compounds contaning a furan ring that is substituted at the 2-position with an anilide.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Anilides

Direct Parent

2-furanilides

Alternative Parents

Substituents

2-furanilide
Alpha-amino acid ester
Alanine or derivatives
Alpha-amino acid or derivatives
2-heteroaryl carboxamide
Furoic acid or derivatives
M-xylene
Xylene
Furan
Tertiary carboxylic acid amide
Methyl ester
Heteroaromatic compound
Carboxamide group
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

methyl ester (CHEBI:82787 )
furans (CHEBI:82787 )
aromatic amide (CHEBI:82787 )
alanine derivative (CHEBI:82787 )
carboxamide (CHEBI:82787 )
Amide fungicides (C10941 )

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	0.055 g/L	ALOGPS
logP	2.78	ALOGPS
logP	3.21	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	59.75 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	82.53 m³·mol⁻¹	ChemAxon
Polarizability	31.22 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	splash10-0udi-0069000000-ac849e0b95515595cbc0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0fdx-3093000000-60d0b0fac97e36ad8d80	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00dj-3920000000-aa484c3da3691c905a40	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-1059000000-b89bb38fdbb166ab0391	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0gb9-4093000000-84bea353599a5985fd6a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-066r-9230000000-7ec92c96931d10591ffb	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

82787

PubChem Compound ID

42504

Kegg Compound ID

C10941

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Furalaxyl (CHEM008074)

Structure for CHEM008074: Furalaxyl