ContaminantDB: Cyclafuramid

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:40:13 UTC

Update Date

2016-11-09 01:13:44 UTC

Accession Number

CHEM008180

Identification

Common Name

Cyclafuramid

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
N-Cyclohexyl-2,5-dimethylfuran-3-carboximidate	Generator

Chemical Formula

C₁₃H₁₉NO₂

Average Molecular Mass

221.300 g/mol

Monoisotopic Mass

221.142 g/mol

CAS Registry Number

34849-42-8

IUPAC Name

N-cyclohexyl-2,5-dimethylfuran-3-carboximidic acid

Traditional Name

N-cyclohexyl-2,5-dimethylfuran-3-carboximidic acid

SMILES

CC1=CC(C(O)=NC2CCCCC2)=C(C)O1

InChI Identifier

InChI=1S/C13H19NO2/c1-9-8-12(10(2)16-9)13(15)14-11-6-4-3-5-7-11/h8,11H,3-7H2,1-2H3,(H,14,15)

InChI Key

OYRIKLVYHTWHCZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as furan-3-carboxylic acid and derivatives. These are aromatic heterocyclic compounds containing a furan ring, which carries a carboxyl group or a derivative thereof at the ring 3-position.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Furans

Sub Class

Furoic acid and derivatives

Direct Parent

Furan-3-carboxylic acid and derivatives

Alternative Parents

Substituents

Furan-3-carboxylic acid or derivatives
Heteroaromatic compound
Secondary carboxylic acid amide
Carboxamide group
Oxacycle
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
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	0.054 g/L	ALOGPS
logP	3.52	ALOGPS
logP	3.21	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	7.47	ChemAxon
pKa (Strongest Basic)	4.06	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	45.73 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	64.38 m³·mol⁻¹	ChemAxon
Polarizability	25.87 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	splash10-00di-3190000000-2dffe2ac0100371ba16c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00ea-7920000000-733dc56d603c1f7972a3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00lv-9100000000-b83f204c83b6f0974176	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0290000000-861eeace3138a1c6dda7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-1910000000-26cdcdcb05c85c304ade	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00ke-9000000000-c93bcba6d39338b35483	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

93178

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

Cyclafuramid (CHEM008180)

Structure for CHEM008180: Cyclafuramid