ContaminantDB: Dihydroxymethylfuratrizine (see also Panfuran S)

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

Record Information

Version

1.0

Creation Date

2016-05-20 16:14:03 UTC

Update Date

2016-11-09 01:15:19 UTC

Accession Number

CHEM016088

Identification

Common Name

Dihydroxymethylfuratrizine (see also Panfuran S)

Class

Small Molecule

Description

Not Available

Contaminant Sources

IARC Carcinogens Group 2B
IARC Carcinogens Group 3

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Dihydroxymethylfuratrizine	Kegg
Panfuran-S	Kegg
3-(Dihydroxymethyl)amino-6-(5-nitro-2-furylethenyl)-1,2,4-triazine	MeSH
3-Di(hydroxymethyl)amino-6-(2-(5-nitro-2-furyl)vinyl)-1,2,4-triazine	MeSH
Panfuran S	MeSH

Chemical Formula

C₁₁H₁₁N₅O₅

Average Molecular Mass

293.239 g/mol

Monoisotopic Mass

293.076 g/mol

CAS Registry Number

794-93-4

IUPAC Name

[(hydroxymethyl)({6-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-1,2,4-triazin-3-yl})amino]methanol

Traditional Name

panfuran-S

SMILES

[H]\C(=C(\[H])C1=CN=C(N=N1)N(CO)CO)C1=CC=C(O1)N(=O)=O

InChI Identifier

InChI=1S/C11H11N5O5/c17-6-15(7-18)11-12-5-8(13-14-11)1-2-9-3-4-10(21-9)16(19)20/h1-5,17-18H,6-7H2/b2-1+

InChI Key

RQWQIVXLPCFXCO-OWOJBTEDSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as nitrofurans. Nitrofurans are compounds containing a furan ring which bears a nitro group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Furans

Sub Class

Nitrofurans

Direct Parent

Nitrofurans

Alternative Parents

Substituents

Nitroaromatic compound
2-nitrofuran
Dialkylarylamine
Triazine
1,2,4-triazine
Heteroaromatic compound
C-nitro compound
Organic nitro compound
Alkanolamine
Organic oxoazanium
Oxacycle
Azacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Allyl-type 1,3-dipolar organic compound
Organic nitrogen compound
Organic zwitterion
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

C-nitro compound (CHEBI:82366 )
furans (CHEBI:82366 )

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	0.6 g/L	ALOGPS
logP	0.35	ALOGPS
logP	0.36	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	13.29	ChemAxon
pKa (Strongest Basic)	0.77	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	141.33 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	73.14 m³·mol⁻¹	ChemAxon
Polarizability	27.87 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	splash10-0006-0090000000-063a3ee7be79028051d1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-002g-9060000000-3ea278715b0e47d82385	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-02i5-7690000000-972133270cdbb08064f5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-2090000000-7cb1470a8e4670b88ba4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-8190000000-ac9a56577fb2a45b2940	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0fk9-9000000000-877667d941ae053179d8	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

6414792

Kegg Compound ID

C19289

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Dihydroxymethylfuratrizine (see also Panfuran S) (CHEM016088)

Structure for CHEM016088: Dihydroxymethylfuratrizine (see also Panfuran S)