Showing Compound 4-hydroxylamino-2,6-dinitrotoluene-O-glucoside (FDB030505)

Record Information

Version

1.0

Creation date

2015-05-07 19:23:55 UTC

Update date

2019-11-26 03:21:47 UTC

Primary ID

FDB030505

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

4-hydroxylamino-2,6-dinitrotoluene-O-glucoside

Description

4-hydroxylamino-2,6-dinitrotoluene-o-glucoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). 4-hydroxylamino-2,6-dinitrotoluene-o-glucoside can be found in a number of food items such as teff, boysenberry, gooseberry, and onion-family vegetables, which makes 4-hydroxylamino-2,6-dinitrotoluene-o-glucoside a potential biomarker for the consumption of these food products.

CAS Number

Not Available

Structure

MOL SDF PDB SMILES InChI

Synonyms

Predicted Properties

Property	Value	Source
Water Solubility	3.72 g/L	ALOGPS
logP	-0.4	ALOGPS
logP	-0.16	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	11.15	ChemAxon
pKa (Strongest Basic)	2.45	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	197.69 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	82.87 m³·mol⁻¹	ChemAxon
Polarizability	34.11 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C13H17N3O10

IUPAC name

2-(hydroxymethyl)-6-{[(4-methyl-3,5-dinitrophenyl)amino]oxy}oxane-3,4,5-triol

InChI Identifier

InChI=1S/C13H17N3O10/c1-5-7(15(21)22)2-6(3-8(5)16(23)24)14-26-13-12(20)11(19)10(18)9(4-17)25-13/h2-3,9-14,17-20H,4H2,1H3

InChI Key

YBIKXELGQAEZAC-UHFFFAOYSA-N

Isomeric SMILES

CC1=C(C=C(NOC2OC(CO)C(O)C(O)C2O)C=C1[N+]([O-])=O)[N+]([O-])=O

Average Molecular Weight

375.29

Monoisotopic Molecular Weight

375.091393759

Classification

Description

Belongs to the class of organic compounds known as dinitrotoluenes. These are organic aromatic compounds containing a benzene that carries a single methyl group and exactly two nitro groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Toluenes

Direct Parent

Dinitrotoluenes

Alternative Parents

Substituents

Dinitrotoluene
Nitrobenzene
N-phenylhydroxylamine
1-hydroxylamino, 2-unsubstituted benzenoid
Nitroaromatic compound
Monosaccharide
Oxane
C-nitro compound
Secondary alcohol
Organic nitro compound
N-organohydroxylamine
Oxacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Allyl-type 1,3-dipolar organic compound
Polyol
Organic oxoazanium
Alcohol
Primary alcohol
Organic zwitterion
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

an aromatic compound (CPD-10460 )

Ontology

No ontology term

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Not Available

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-056r-0209000000-aa711a83011ad90ce6c1	2019-02-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0bvl-1319000000-a2c3e769ab1a070c0044	2019-02-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0f77-9601000000-5d4a7cef11add8b82e29	2019-02-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-05fr-0109000000-a2b9775ba6847eaa9c52	2019-02-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-05fr-5739000000-c8dd8a0d320e9f061a06	2019-02-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9100000000-73a1ef537a22db47a7b3	2019-02-23	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

Not Available

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

Not Available

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

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Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound 4-hydroxylamino-2,6-dinitrotoluene-O-glucoside (FDB030505)

Structure for FDB030505 (4-hydroxylamino-2,6-dinitrotoluene-O-glucoside)