ContaminantDB: Nafronyl oxalate

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

Record Information

Version

1.0

Creation Date

2016-05-22 05:11:51 UTC

Update Date

2016-11-09 01:15:47 UTC

Accession Number

CHEM018375

Identification

Common Name

Nafronyl oxalate

Class

Small Molecule

Description

Not Available

Contaminant Sources

FooDB Chemicals
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Naftidrofuryl oxalate	Kegg
Praxilene	Kegg
Naftidrofuryl oxalic acid	Generator
2-(Diethylamino)ethyl 3-(naphthalen-1-yl)-2-[(oxolan-2-yl)methyl]propanoate; oxalate	Generator
2-(Diethylamino)ethyl 3-(naphthalen-1-yl)-2-[(oxolan-2-yl)methyl]propanoic acid; oxalic acid	Generator
Nafronyl oxalic acid	Generator
Abbott brand OF naftidrofuryl oxalate	MeSH
Alpharma brand OF naftidrofuryl oxalate	MeSH
Artocoron	MeSH
Azunaftil	MeSH
Azupharma brand OF naftidrofuryl oxalate	MeSH
Di actane	MeSH
Di-actane	MeSH
DiActane	MeSH
Dusodril	MeSH
Faes brand OF naftidrofuryl oxalate	MeSH
Gévatran	MeSH
Hexal brand OF naftidrofuryl oxalate	MeSH
Lipha brand OF naftidrofuryl oxalate	MeSH
Menarini brand OF naftidrofuryl oxalate	MeSH
Merck brand OF nafronyl oxalate	MeSH
Merck lipha santé brand 1 OF naftidrofuryl oxalate	MeSH
Merck lipha santé brand 2 OF naftidrofuryl oxalate	MeSH
Nafronyl	MeSH
Nafronyloxalate	MeSH
Nafti puren	MeSH
Nafti ratiopharm	MeSH
Nafti-puren	MeSH
Nafti-ratiopharm	MeSH
NaftiPuren	MeSH
Naftidrofuryl	MeSH
Naftifurin oxalate	MeSH
Naftilong	MeSH
Naftilux	MeSH
Naftiratiopharm	MeSH
Oxalate, nafronyl	MeSH
Oxalate, naftifurin	MeSH
Thérabel brand OF naftidrofuryl oxalate	MeSH
CT Arzneimittel brand OF naftidrofuryl oxalate	MeSH
CT-Arzneimittel brand OF naftidrofuryl oxalate	MeSH
Nafti von CT	MeSH
Ratiopharm brand OF naftidrofuryl oxalate	MeSH
Nafronyl oxalate	MeSH

Chemical Formula

C₂₆H₃₅NO₇

Average Molecular Mass

473.566 g/mol

Monoisotopic Mass

473.241 g/mol

CAS Registry Number

3200-06-4

IUPAC Name

2-(diethylamino)ethyl 3-(naphthalen-1-yl)-2-[(oxolan-2-yl)methyl]propanoate; oxalic acid

Traditional Name

naftidrofuryl; oxalic acid

SMILES

OC(=O)C(O)=O.CCN(CC)CCOC(=O)C(CC1CCCO1)CC1=CC=CC2=CC=CC=C12

InChI Identifier

InChI=1S/C24H33NO3.C2H2O4/c1-3-25(4-2)14-16-28-24(26)21(18-22-12-8-15-27-22)17-20-11-7-10-19-9-5-6-13-23(19)20;3-1(4)2(5)6/h5-7,9-11,13,21-22H,3-4,8,12,14-18H2,1-2H3;(H,3,4)(H,5,6)

InChI Key

SSAJNPNVUYMUCI-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Naphthalenes

Sub Class

Not Available

Direct Parent

Naphthalenes

Alternative Parents

Substituents

Naphthalene
Fatty acid ester
Dicarboxylic acid or derivatives
Fatty acyl
Tetrahydrofuran
Amino acid or derivatives
Carboxylic acid ester
Tertiary amine
Tertiary aliphatic amine
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Ether
Oxacycle
Organoheterocyclic compound
Organic oxide
Carbonyl group
Organopnictogen compound
Organic nitrogen compound
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Amine
Organic oxygen compound
Organic salt
Aromatic heteropolycyclic compound

Molecular Framework

Not Available

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	0.00064 g/L	ALOGPS
logP	4.73	ALOGPS
logP	4.58	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Basic)	8.96	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	38.77 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	113.77 m³·mol⁻¹	ChemAxon
Polarizability	44.94 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0000900000-dfcfd9f9748505622492	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0000900000-dfcfd9f9748505622492	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00di-0000900000-dfcfd9f9748505622492	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0000900000-4d9be62db7af0fa309f1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-0000900000-4d9be62db7af0fa309f1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00di-0000900000-4d9be62db7af0fa309f1	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

HMDB0302774

FooDB ID

FDB006198

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

17512

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

Nafronyl oxalate (CHEM018375)

Structure for CHEM018375: Nafronyl oxalate