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Nornidulin

PubChem CID
20056625
Structure
Nornidulin_small.png
Nornidulin_3D_Structure.png
Molecular Formula
Synonyms
  • NORNIDULIN
  • Ustin
  • 33403-37-1
  • Nornidulin [MI]
  • U3A9D130C9
Molecular Weight
429.7 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2007-12-05
  • Modify:
    2024-12-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Nornidulin.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-[(Z)-but-2-en-2-yl]-2,8,10-trichloro-3,9-dihydroxy-4,7-dimethylbenzo[b][1,4]benzodioxepin-6-one
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)

2.1.2 InChI

InChI=1S/C19H15Cl3O5/c1-5-6(2)9-12(21)14(23)8(4)16-18(9)26-17-10(19(25)27-16)7(3)11(20)15(24)13(17)22/h5,23-24H,1-4H3/b6-5-
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.3 InChIKey

XEQDVQKKHOQZEP-WAYWQWQTSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.4 SMILES

C/C=C(/C)\C1=C(C(=C(C2=C1OC3=C(C(=C(C(=C3C(=O)O2)C)Cl)O)Cl)C)O)Cl
Computed by OEChem 2.3.0 (PubChem release 2021.05.07)

2.2 Molecular Formula

C19H15Cl3O5
Computed by PubChem 2.1 (PubChem release 2021.05.07)

2.3 Other Identifiers

2.3.1 CAS

33403-37-1

2.3.2 UNII

2.3.3 DSSTox Substance ID

2.3.4 Metabolomics Workbench ID

2.3.5 Nikkaji Number

2.3.6 Wikidata

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
429.7 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
6.5
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
427.998507 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
427.998507 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
76Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
27
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
614
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
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
1
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 2011.04.04)

4 Spectral Information

4.1 Mass Spectrometry

4.1.1 LC-MS

1 of 3
View All
MS Category
Experimental
MS Type
LC-MS
MS Level
MS2
Precursor Type
[M+H]+
Precursor m/z
429.006
Instrument
Maxis II HD Q-TOF Bruker
Ionization Mode
positive
Top 5 Peaks

374.956879 100

294.018738 58.85

372.953278 58.06

429.002777 57.26

393.034180 50.07

Thumbnail
Thumbnail
2 of 3
View All
MS Category
Experimental
MS Type
LC-MS
MS Level
MS2
Precursor Type
[M+NH4]+
Precursor m/z
446.033
Instrument
Maxis II HD Q-TOF Bruker
Ionization Mode
positive
Top 5 Peaks

429.006470 100

393.032043 24.92

337.044525 22.30

309.013824 21.02

83.012985 19.40

Thumbnail
Thumbnail

6 Chemical Vendors

7 Literature

7.1 Chemical Co-Occurrences in Literature

7.2 Chemical-Gene Co-Occurrences in Literature

7.3 Chemical-Disease Co-Occurrences in Literature

8 Patents

8.1 Depositor-Supplied Patent Identifiers

9 Biological Test Results

9.1 BioAssay Results

10 Classification

10.1 ChemIDplus

10.2 EPA DSSTox Classification

11 Information Sources

  1. ChemIDplus
    ChemIDplus Chemical Information Classification
    https://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
  2. EPA DSSTox
    CompTox Chemicals Dashboard Chemical Lists
    https://comptox.epa.gov/dashboard/chemical-lists/
  3. FDA Global Substance Registration System (GSRS)
    LICENSE
    Unless otherwise noted, the contents of the FDA website (www.fda.gov), both text and graphics, are not copyrighted. They are in the public domain and may be republished, reprinted and otherwise used freely by anyone without the need to obtain permission from FDA. Credit to the U.S. Food and Drug Administration as the source is appreciated but not required.
    https://www.fda.gov/about-fda/about-website/website-policies#linking
  4. Japan Chemical Substance Dictionary (Nikkaji)
  5. 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
    NCGC00380824-01!1-[(Z)-but-2-en-2-yl]-2,8,10-trichloro-3,9-dihydroxy-4,7-dimethylbenzo[b][1,4]benzodioxepin-6-one
    https://mona.fiehnlab.ucdavis.edu/spectra/browse?query=exists(compound.metaData.name:%27InChIKey%27%20and%20compound.metaData.value:%27XEQDVQKKHOQZEP-WAYWQWQTSA-N%27)
  6. Metabolomics Workbench
  7. Wikidata
  8. PubChem
CONTENTS