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Scorpion

PubChem CID
197701
Structure
Scorpion_small.png
Scorpion_3D_Structure.png
Molecular Formula
Synonyms
  • MTI-446
  • CHEBI:39183
  • Guanidine, N''-methyl-N-nitro-N'-[(tetrahydro-3-furanyl)methyl]-
  • 1-Methyl-3-nitro-2-[(tetrahydrofuran-3-yl)methyl]guanidine
  • Scorpion
Molecular Weight
202.21 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
  • Create:
    2005-08-09
  • Modify:
    2025-01-11
Description
Scorpion has been reported in Streptomyces canus with data available.

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Scorpion.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-methyl-1-nitro-3-(oxolan-3-ylmethyl)guanidine
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)

2.1.2 InChI

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)
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.3 InChIKey

YKBZOVFACRVRJN-UHFFFAOYSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.4 SMILES

CN=C(NCC1CCOC1)N[N+](=O)[O-]
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C7H14N4O3
Computed by PubChem 2.2 (PubChem release 2024.11.20)

2.3 Other Identifiers

2.3.1 CAS

2.3.2 Deprecated CAS

222540-72-9

2.3.3 ChEMBL ID

2.3.4 HMDB ID

2.3.5 KEGG ID

2.3.6 Wikidata

2.4 Synonyms

2.4.1 MeSH Entry Terms

  • 1-methyl-2-nitro-3-((3-tetrahydrofuryl)methyl)guanidine
  • dinotefuran
  • MTI 446
  • MTI-446
  • N''-methyl-N-nitro-N'-((tetrahydro-3-furanyl)methyl)guanidine

2.4.2 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
202.21 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
XLogP3-AA
Property Value
0
Reference
Computed by XLogP3 3.0 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
202.10659032 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
202.10659032 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
91.5 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
14
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
225
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
1
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)

3.2 Chemical Classes

3.2.1 Drugs

3.2.1.1 Animal Drugs
Pharmaceuticals -> UK Veterinary Medicines Directorate List
S104 | UKVETMED | UK Veterinary Medicines Directorate's List | DOI:10.5281/zenodo.7802119

4 Spectral Information

4.1 Mass Spectrometry

4.1.1 MS-MS

1 of 6
View All
Spectra ID
Instrument Type
LC-ESI-QFT
Ionization Mode
positive
Top 5 Peaks

129.0896 27.87

114.1024 14.56

113.0947 13.54

87.079 10.98

100.0868 5.40

Thumbnail
Thumbnail
Notes
adduct_type [M+H]+ original_collision_energy 15 (nominal) CannabisDB pesticides spectra from Mona 2020 August Q Exactive Orbitrap Thermo Scientific
2 of 6
View All
Spectra ID
Instrument Type
LC-ESI-QFT
Ionization Mode
positive
Top 5 Peaks

129.0896 28.29

114.1024 14.93

87.079 13.30

113.0947 11.65

100.0869 7.61

Thumbnail
Thumbnail
Notes
adduct_type [M+H]+ original_collision_energy 30 (nominal) CannabisDB pesticides spectra from Mona 2020 August Q Exactive Orbitrap Thermo Scientific

4.1.2 LC-MS

1 of 27
View All
Authors
Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
Instrument
Q Exactive Orbitrap Thermo Scientific
Instrument Type
LC-ESI-QFT
MS Level
MS2
Ionization Mode
POSITIVE
Ionization
ESI
Collision Energy
15 (nominal)
Fragmentation Mode
HCD
Column Name
XBridge C18 3.5um, 2.1x50mm, Waters
Retention Time
2.7 min
Precursor m/z
203.1139
Precursor Adduct
[M+H]+
Top 5 Peaks

129.0896 999

114.1024 521

113.0947 485

87.079 393

100.0868 193

Thumbnail
Thumbnail
License
CC BY
2 of 27
View All
Authors
Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
Instrument
Q Exactive Orbitrap Thermo Scientific
Instrument Type
LC-ESI-QFT
MS Level
MS2
Ionization Mode
POSITIVE
Ionization
ESI
Collision Energy
30 (nominal)
Fragmentation Mode
HCD
Column Name
XBridge C18 3.5um, 2.1x50mm, Waters
Retention Time
2.7 min
Precursor m/z
203.1139
Precursor Adduct
[M+H]+
Top 5 Peaks

129.0896 999

114.1024 526

87.079 469

113.0947 411

100.0869 268

Thumbnail
Thumbnail
License
CC BY

6 Chemical Vendors

7 Pharmacology and Biochemistry

7.1 MeSH Pharmacological Classification

Insecticides
Pesticides designed to control insects that are harmful to man. The insects may be directly harmful, as those acting as disease vectors, or indirectly harmful, as destroyers of crops, food products, or textile fabrics. (See all compounds classified as Insecticides.)

8 Literature

8.1 Consolidated References

8.2 NLM Curated PubMed Citations

8.3 Springer Nature References

9 Patents

9.1 Depositor-Supplied Patent Identifiers

9.2 Chemical Co-Occurrences in Patents

9.3 Chemical-Disease Co-Occurrences in Patents

9.4 Chemical-Gene Co-Occurrences in Patents

10 Biological Test Results

10.1 BioAssay Results

11 Taxonomy

The LOTUS Initiative for Open Natural Products Research: frozen dataset union wikidata (with metadata) | DOI:10.5281/zenodo.5794106

12 Classification

12.1 MeSH Tree

12.2 KEGG: Pesticides

12.3 KEGG: Animal Drugs

12.4 ChemIDplus

12.5 ChEMBL Target Tree

12.6 NORMAN Suspect List Exchange Classification

12.7 LOTUS Tree

12.8 EPA Substance Registry Services Tree

13 Information Sources

  1. CAS Common Chemistry
    LICENSE
    The data from CAS Common Chemistry is provided under a CC-BY-NC 4.0 license, unless otherwise stated.
    https://creativecommons.org/licenses/by-nc/4.0/
  2. ChemIDplus
    ChemIDplus Chemical Information Classification
    https://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
  3. ChEMBL
    LICENSE
    Access to the web interface of ChEMBL is made under the EBI's Terms of Use (http://www.ebi.ac.uk/Information/termsofuse.html). The ChEMBL data is made available on a Creative Commons Attribution-Share Alike 3.0 Unported License (http://creativecommons.org/licenses/by-sa/3.0/).
    http://www.ebi.ac.uk/Information/termsofuse.html
  4. Human Metabolome Database (HMDB)
    LICENSE
    HMDB is offered to the public as a freely available resource. Use and re-distribution of the data, in whole or in part, for commercial purposes requires explicit permission of the authors and explicit acknowledgment of the source material (HMDB) and the original publication (see the HMDB citing page). We ask that users who download significant portions of the database cite the HMDB paper in any resulting publications.
    http://www.hmdb.ca/citing
    1-Methyl-2-nitro-3-((tetrahydrofuran-3-yl)methyl)guanidine
    http://www.hmdb.ca/metabolites/HMDB0244741
  5. KEGG
    LICENSE
    Academic users may freely use the KEGG website. Non-academic use of KEGG generally requires a commercial license
    https://www.kegg.jp/kegg/legal.html
  6. LOTUS - the natural products occurrence database
    LICENSE
    The code for LOTUS is released under the GNU General Public License v3.0.
    https://lotus.nprod.net/
  7. MassBank Europe
  8. MassBank of North America (MoNA)
    LICENSE
    The content of the MoNA database is licensed under CC BY 4.0.
    https://mona.fiehnlab.ucdavis.edu/documentation/license
  9. NORMAN Suspect List Exchange
    LICENSE
    Data: CC-BY 4.0; Code (hosted by ECI, LCSB): Artistic-2.0
    https://creativecommons.org/licenses/by/4.0/
    Dinotefuran
    NORMAN Suspect List Exchange Classification
    https://www.norman-network.com/nds/SLE/
  10. Springer Nature
  11. Wikidata
  12. PubChem
  13. Medical Subject Headings (MeSH)
    LICENSE
    Works produced by the U.S. government are not subject to copyright protection in the United States. Any such works found on National Library of Medicine (NLM) Web sites may be freely used or reproduced without permission in the U.S.
    https://www.nlm.nih.gov/copyright.html
  14. EPA Substance Registry Services
CONTENTS