Showing Compound 2-amino-4,6-dinitrotoluene glucoside (FDB030321)

Record Information

Version

1.0

Creation date

2015-05-07 19:01:45 UTC

Update date

2019-11-26 03:21:41 UTC

Primary ID

FDB030321

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

2-amino-4,6-dinitrotoluene glucoside

Description

2-(hydroxymethyl)-6-[(2-methyl-3,5-dinitrophenyl)amino]oxane-3,4,5-triol 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. Based on a literature review very few articles have been published on 2-(hydroxymethyl)-6-[(2-methyl-3,5-dinitrophenyl)amino]oxane-3,4,5-triol.

CAS Number

Not Available

Structure

MOL SDF PDB SMILES InChI

Synonyms

Predicted Properties

Property	Value	Source
Water Solubility	4.58 g/L	ALOGPS
logP	-0.43	ALOGPS
logP	-0.57	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	10.14	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	188.46 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	81.6 m³·mol⁻¹	ChemAxon
Polarizability	32.23 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C13H17N3O9

IUPAC name

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

InChI Identifier

InChI=1S/C13H17N3O9/c1-5-7(2-6(15(21)22)3-8(5)16(23)24)14-13-12(20)11(19)10(18)9(4-17)25-13/h2-3,9-14,17-20H,4H2,1H3

InChI Key

CMGFICSLNOXZET-UHFFFAOYSA-N

Isomeric SMILES

CC1=C(C=C(C=C1NC1OC(CO)C(O)C(O)C1O)[N+]([O-])=O)[N+]([O-])=O

Average Molecular Weight

359.291

Monoisotopic Molecular Weight

359.096479139

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
Glycosyl compound
N-glycosyl compound
Nitrobenzene
Nitroaromatic compound
Phenylalkylamine
Aniline or substituted anilines
Secondary aliphatic/aromatic amine
Monosaccharide
Oxane
C-nitro compound
Organic nitro compound
Secondary alcohol
Organic oxoazanium
Oxacycle
Polyol
Organoheterocyclic compound
Organic 1,3-dipolar compound
Secondary amine
Allyl-type 1,3-dipolar organic compound
Propargyl-type 1,3-dipolar organic compound
Amine
Organooxygen compound
Organonitrogen compound
Alcohol
Primary alcohol
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic zwitterion
Organic oxide
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

an aromatic compound (CPD-10452 )

Ontology

No ontology term

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Show entries

Search:

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	splash10-03di-0109000000-2028afcdc15c2f291370	2019-02-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00dm-2609000000-63fa447f313c4624152f	2019-02-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-4931000000-3d24fb14407503cfe416	2019-02-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-052o-0059000000-881d9bbf4946870a9a6d	2019-02-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00ko-0193000000-b25373989d624ec9bc97	2019-02-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-006x-9060000000-d7f28e5279ee8569ea15	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

Show entries

Search:

Food	Content Range	Average	Reference

Processing...

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 2-amino-4,6-dinitrotoluene glucoside (FDB030321)

Structure for FDB030321 (2-amino-4,6-dinitrotoluene glucoside)