ContaminantDB: Dinotefuran

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

Record Information

Version

1.0

Creation Date

2016-05-22 04:20:21 UTC

Update Date

2016-11-09 01:15:35 UTC

Accession Number

CHEM017431

Identification

Common Name

Dinotefuran

Class

Small Molecule

Description

Contaminant Sources

STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Methyl-2-nitro-3-(tetrahydro-3-furylmethyl)guanidine	ChEBI
1-Methyl-2-nitro-3-((3-tetrahydrofuryl)methyl)guanidine	HMDB
N''-methyl-N-nitro-n'-((tetrahydro-3-furanyl)methyl)guanidine	HMDB
MTI 446	HMDB
Dinotefuran	HMDB

Chemical Formula

C₇H₁₄N₄O₃

Average Molecular Mass

202.214 g/mol

Monoisotopic Mass

202.107 g/mol

CAS Registry Number

165252-70-0

IUPAC Name

N''-methyl-N-nitro-N'-[(oxolan-3-yl)methyl]guanidine

Traditional Name

dinotefuran

SMILES

CN=C(NCC1CCOC1)NN(=O)=O

InChI Identifier

InChI=1S/C7H14N4O3/c1-8-7(10-11(12)13)9-4-6-2-3-14-5-6/h6H,2-5H2,1H3,(H2,8,9,10)

InChI Key

YKBZOVFACRVRJN-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as nitroguanidines. These are organonitrogen compounds containing a nitro group, which is N-linked to a guanidine.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Guanidines

Direct Parent

Nitroguanidines

Alternative Parents

Substituents

Nitroguanidine
Nitramine
Tetrahydrofuran
Organic nitro compound
Dialkyl ether
Ether
Oxacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Allyl-type 1,3-dipolar organic compound
Carboximidamide
Organic oxygen compound
Organic zwitterion
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Imine
Organopnictogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

oxolanes (CHEBI:39183 )
Neonicotinoid insecticides (C18509 )

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	2.18 g/L	ALOGPS
logP	0.05	ALOGPS
logP	-0.43	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	9.76	ChemAxon
pKa (Strongest Basic)	8.13	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	91.47 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	50.7 m³·mol⁻¹	ChemAxon
Polarizability	19.7 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT 6V, positive	splash10-01t9-1900000000-9d74155cd12d0c7999dd	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT 12V, positive	splash10-03fr-2900000000-371bccb03565c7ffca0b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT 18V, positive	splash10-03mr-6900000000-43b81b144609856b5448	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT 24V, positive	splash10-03ki-9800000000-5cfdfd7c5c0e44d0135a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT 30V, positive	splash10-0229-9400000000-a065e47503f3f0865337	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT 36V, positive	splash10-00di-9200000000-52840be092ca7d4598cd	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - NA , positive	splash10-0002-4940000000-1c21b50b8f393e624e1b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - NA , positive	splash10-03fr-2900000000-fc648e1be8c37b581301	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - NA , positive	splash10-03fr-3900000000-07209af7dcd22555bbfc	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - NA , positive	splash10-004i-1930000000-b8e1dc32826e2c9ffdee	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - NA , positive	splash10-03fr-3900000000-03904b2b37e9481df9ea	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT 6V, negative	splash10-0w29-8190000000-11af817594619a5d5fc7	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT 12V, negative	splash10-0ik9-9040000000-464c0437b4bb6dd94d46	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT 18V, negative	splash10-03di-9000000000-f958149997a833e70485	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT 24V, negative	splash10-03di-9000000000-91a18c3b7ce840a4f110	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT 30V, negative	splash10-03di-9000000000-01746d82c53cf72995dd	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT 36V, negative	splash10-03di-9000000000-1c9cecc7c8f5383fc03d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - NA , negative	splash10-0udi-0190000000-27ea4ddc2c33e48ba4d9	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-0iti-6900000000-31ce689dd7ccd1d387eb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-2690000000-80514bcf9eeff4ecdce6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0079-3900000000-d34a99b624e1385f3eaf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052r-9100000000-1e45fd3c997c2f73bd62	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0zfr-3960000000-744c136670b175201df0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0zmr-2910000000-23df327f47809e76dc1e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00xr-9500000000-f1eec6def4213a895881	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	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

HMDB0244741

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

Chemspider ID

ChEBI ID

PubChem Compound ID

Kegg Compound ID

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26.

Dinotefuran (CHEM017431)

Structure for CHEM017431: Dinotefuran