Nornidulin
PubChem CID
20056625
Structure
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
Chemical Structure Depiction
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)
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)
XEQDVQKKHOQZEP-WAYWQWQTSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)
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)
C19H15Cl3O5
Computed by PubChem 2.1 (PubChem release 2021.05.07)
33403-37-1
- NORNIDULIN
- Ustin
- 33403-37-1
- Nornidulin [MI]
- U3A9D130C9
- UNII-U3A9D130C9
- DTXSID901017594
- 1-[(Z)-but-2-en-2-yl]-2,8,10-trichloro-3,9-dihydroxy-4,7-dimethylbenzo[b][1,4]benzodioxepin-6-one
- 11H-Dibenzo(b,E)(1,4)dioxepin-11-one, 2,4,7-trichloro-3,8-dihydroxy-1,9-dimethyl-6-(1-methyl-1-propen-1-yl)-
- 2,4,7-Trichloro-3,8-dihydroxy-1,9-dimethyl-6-(1-methyl-1-propenyl)-11H-dibenzo(b,E)(1,4)dioxepin-11-one
- SCHEMBL16435159
- DTXCID301475778
- NCGC00380824-02
- HY-119631
- CS-0077175
- Q27290636
- 2,4,7-trichloro-3,8-dihydroxy-1,9-dimethyl-6-(1-methyl-1-propen-1-yl)-11H-dibenzo[b,e][1,4]dioxepin-11-one
- 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
Property Name
Property Value
Reference
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)
MoNA ID
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
MoNA ID
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
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Same Connectivity Count
Same Parent, Connectivity Count
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
- ChemIDplusChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- EPA DSSToxCompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- FDA Global Substance Registration System (GSRS)LICENSEUnless 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
- Japan Chemical Substance Dictionary (Nikkaji)
- MassBank of North America (MoNA)LICENSEThe content of the MoNA database is licensed under CC BY 4.0.https://mona.fiehnlab.ucdavis.edu/documentation/licenseNCGC00380824-01!1-[(Z)-but-2-en-2-yl]-2,8,10-trichloro-3,9-dihydroxy-4,7-dimethylbenzo[b][1,4]benzodioxepin-6-onehttps://mona.fiehnlab.ucdavis.edu/spectra/browse?query=exists(compound.metaData.name:%27InChIKey%27%20and%20compound.metaData.value:%27XEQDVQKKHOQZEP-WAYWQWQTSA-N%27)
- Metabolomics Workbench
- Wikidatanornidulinhttps://www.wikidata.org/wiki/Q27290636
- PubChem
CONTENTS