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Tricyclo[3.3.1.1~3,7~]tetraarsoxane

PubChem CID
518605
Structure
Tricyclo[3.3.1.1~3,7~]tetraarsoxane_small.png
Tricyclo[3.3.1.1~3,7~]tetraarsoxane__Crystal_Structure.png
Molecular Formula
Synonyms
  • As4O6
  • tetraarsenic oxide
  • tricyclo[3.3.1.1~3,7~]tetraarsoxane
  • Arsentrioxid
  • 12505-67-8
Molecular Weight
395.68 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2005-03-27
  • Modify:
    2025-01-18
Description
Diarsenic trioxide is an arsenic oxide in which arsenic and oxygen atoms are present in the ratio 2:3. It has a role as an insecticide and an antineoplastic agent.
An inorganic compound with the chemical formula As2O3 that is used for the treatment of ACUTE PROMYELOCYTIC LEUKEMIA in patients who have relapsed from, or are resistant to, conventional drug therapy.
See also: Arsenic Trioxide (annotation moved to); Oxoarsenic (annotation moved to); Arsenolite (annotation moved to).

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Tricyclo[3.3.1.1~3,7~]tetraarsoxane.png

1.2 3D Status

Conformer generation is disallowed since MMFF94s unsupported element

1.3 Crystal Structures

1 of 29
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COD Number
Associated Article
Lihl, F. Praezisionsbestimmung der Gitterkonstanten von As~2~ O~3~. Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik, Kristallchemie (-144,1977) 1932;81:142-147.
Crystal Structure Depiction
Crystal Structure Depiction
Hermann-Mauguin space group symbol
F d -3 m :1
Hall space group symbol
F 4d 2 3 -1d
Space group number
227
a
11.0457 Å
b
11.0457 Å
c
11.0457 Å
α
90 °
β
90 °
γ
90 °
Z
16
Z'
0.0833333333333333

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2,4,6,8,9,10-hexaoxa-1,3,5,7-tetrarsatricyclo[3.3.1.13,7]decane
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/As4O6/c5-1-6-3-8-2(5)9-4(7-1)10-3
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

KTTMEOWBIWLMSE-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

O1[As]2O[As]3O[As]1O[As](O2)O3
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

As4O6
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 CAS

1327-53-3
12505-67-8

2.3.2 ChEBI ID

2.3.3 DSSTox Substance ID

2.3.4 NSC Number

2.3.5 Wikidata

2.4 Synonyms

2.4.1 MeSH Entry Terms

  • arsenic oxide (As2O3)
  • arsenic oxide (As4O6)
  • arsenic trioxide
  • arsenic(III) oxide
  • arsenolite
  • arsenous anhydride
  • As2O3
  • As4O6
  • diarsenic trioxide
  • naonobin
  • Tetra Arsenic Hexaoxide
  • Tetra Arsenic Oxide
  • tetra-arsenic hexaoxide
  • tetra-arsenic oxide
  • tetraarsenic hexaoxide
  • tetraarsenic oxide
  • Trisenox
  • Trixenox

2.4.2 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
395.68 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
395.65587 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
395.65587 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
55.4 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
10
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
84.8
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
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
0
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)

4 Spectral Information

4.1 Mass Spectrometry

4.1.1 GC-MS

1 of 4
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NIST Number
286555
Library
Main library
Total Peaks
19
m/z Top Peak
396
m/z 2nd Highest
91
m/z 3rd Highest
289
Thumbnail
Thumbnail
2 of 4
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NIST Number
404188
Library
Replicate library
Total Peaks
11
m/z Top Peak
396
m/z 2nd Highest
91
m/z 3rd Highest
289
Thumbnail
Thumbnail

6 Chemical Vendors

7 Pharmacology and Biochemistry

7.1 MeSH Pharmacological Classification

Antineoplastic Agents
Substances that inhibit or prevent the proliferation of NEOPLASMS. (See all compounds classified as Antineoplastic Agents.)

8 Literature

8.1 Consolidated References

8.2 NLM Curated PubMed Citations

8.3 Springer Nature References

8.4 Chemical Co-Occurrences in Literature

8.5 Chemical-Gene Co-Occurrences in Literature

8.6 Chemical-Disease Co-Occurrences in Literature

9 Patents

9.1 Depositor-Supplied Patent Identifiers

9.2 WIPO PATENTSCOPE

9.3 Chemical Co-Occurrences in Patents

9.4 Chemical-Disease Co-Occurrences in Patents

9.5 Chemical-Gene Co-Occurrences in Patents

10 Biological Test Results

10.1 BioAssay Results

11 Classification

11.1 MeSH Tree

11.2 ChEBI Ontology

11.3 ChEMBL Target Tree

11.4 EPA DSSTox Classification

11.5 MolGenie Organic Chemistry Ontology

12 Information Sources

  1. ChEBI
  2. Crystallography Open Database (COD)
    LICENSE
    All data in the COD and the database itself are dedicated to the public domain and licensed under the CC0 License. Users of the data should acknowledge the original authors of the structural data.
    https://creativecommons.org/publicdomain/zero/1.0/
  3. DTP/NCI
    LICENSE
    Unless otherwise indicated, all text within NCI products is free of copyright and may be reused without our permission. Credit the National Cancer Institute as the source.
    https://www.cancer.gov/policies/copyright-reuse
  4. EPA DSSTox
    Tricyclo[3.3.1.1~3,7~]tetraarsoxane
    https://comptox.epa.gov/dashboard/DTXSID40925001
    CompTox Chemicals Dashboard Chemical Lists
    https://comptox.epa.gov/dashboard/chemical-lists/
  5. NIST Mass Spectrometry Data Center
    LICENSE
    Data covered by the Standard Reference Data Act of 1968 as amended.
    https://www.nist.gov/srd/public-law
    2,4,6,8,9,10-Hexaoxa-1,3,5,7-tetraarsatricyclo[3.3.1.1<3,7>]decane
    http://www.nist.gov/srd/nist1a.cfm
  6. SpectraBase
    2,4,6,8,9,10-Hexaoxa-1,3,5,7-tetraarsatricyclo[3.3.1.1<3,7>]decane
    https://spectrabase.com/spectrum/Ikq09LV7LAv
  7. Springer Nature
  8. Wikidata
    Tricyclo[3.3.1.1~3,7~]tetraarsoxane
    https://www.wikidata.org/wiki/Q82899233
  9. 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
  10. PubChem
  11. 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
  12. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
  13. PATENTSCOPE (WIPO)
  14. NCBI
CONTENTS