| Common Name |
Dithianon
| Description |
Dithianon is an Agriclitural and horticlitural fungicideDithianon belongs to the family of Naphthoquinones. These are compounds containing a naphthohydroquinone moiety, which consists of a benzene ring fused to a bezene-1,4-dione (quinone).
| Structure |
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Structure for HMDB31780 (Dithianon)
| Synonyms |
| Value |
Source |
1,4-Dithiaanthraquinone-2,3-dinitrileChEBI
2,3-dicarbonitrilo-1,4-DiathiaanthrachinonChEBI
2,3-dicyano-1,4-Dithia-anthraquinoneChEBI
2,3-dinitrilo-1,4-Dithia-9,10-anthraquinoneChEBI
2,3-dinitrilo-1,4-Dithia-anthraquinoneChEBI
5,10-dihydro-5,10-dioxonaphtho[2,3-b]-1,4-Dithiin-2,3-dicarbonitrileChEBI
DelanChEBI
DithianoneChEBI
1, 4-Dithiaanthraquinone-2,3-dinitrileHMDB
1,4-Dithiaanthraquinone-2,3-dicarbonitrileHMDB
2,3-dicyano-1, 4-DithiaanthraquinoneHMDB
2,3-dicyano-1,4-DithiaanthraquinoneHMDB
2,3-dinitrilo-1,4-DithiaanthraquinoneHMDB
2,3-dinitrilo-1,4-DithioanthrachinonHMDB
5,10-dihydro-5,10-dioxonaphtho[2,3-b]-1,4-Dithiin-2,3-dicarbonitrile, 9ciHMDB
Delan (fungicide)HMDB
Delan WPHMDB
Delan-colHMDB
DTAHMDB
MerkdelanHMDB
Stauffer MV-119aHMDB
ThynonHMDB
| Chemical Formlia |
C14H4N2O2S2
| Average Molecliar Weight |
296.324
| Monoisotopic Molecliar Weight |
295.971418762
| IUPAC Name |
5,10-dioxo-5H,10H-naphtho[2,3-b][1,4]dithiine-2,3-dicarbonitrile
| Traditional Name |
delan
| CAS Registry Number |
3347-22-6
| SMILES |
O=C1C2=C(SC(C#N)=C(S2)C#N)C(=O)C2=CC=CC=C12
| InChI Identifier |
InChI=1S/C14H4N2O2S2/c15-5-9-10(6-16)20-14-12(18)8-4-2-1-3-7(8)11(17)13(14)19-9/h1-4H
| InChI Key |
PYZSVQVRHDXQSL-UHFFFAOYSA-N
| Chemical Taxonomy |
| Description |
This compound belongs to the class of chemical entities known as naphthalenes. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
| Kingdom |
Chemical entities
| Super Class |
Organic compounds
| Class |
Benzenoids
| Sub Class |
Naphthalenes
| Direct Parent |
Naphthalenes
| Alternative Parents |
1,4-benzodithiins
Heteroaromatic compounds
Nitriles
Organopnictogen compounds
Organooxygen compounds
Organic oxides
Hydrocarbon derivatives
| Substituents |
Naphthalene
Benzodithiin
1,4-benzodithiin
Heteroaromatic compound
Organoheterocyclic compound
Nitrile
Carbonitrile
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Aromatic heteropolycyclic compound
| Molecliar Framework |
Aromatic heteropolycyclic compounds
| External Descriptors |
quinone (CHEBI:81842 )
dinitrile (CHEBI:81842 )
naphthodithiin (CHEBI:81842 )
Quinone fungicides (C18574 )
| Ontology |
| Status |
Expected but not Quantified
| Origin |
Endogenous
Food
| Biofunction |
Not Available
| Application |
Agriclitural Chemical
| Cellliar locations |
Membrane
| Physical Properties |
| State |
Not Available
| Experimental Properties |
| Property |
Value |
Reference |
Melting Point225 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogP2.84Not Available
| Predicted Properties |
| Property |
Value |
Source |
Water Solubility0.17 mg/mLALOGPS
logP2.78ALOGPS
logP2.07ChemAxon
logS-3.2ALOGPS
pKa (Strongest Basic)-7.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area81.72 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity81.95 m3·mol-1ChemAxon
Polarizability28.49 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rlie of FiveYesChemAxon
Ghose FilterYesChemAxon
Vebers RlieYesChemAxon
MDDR-like RlieYesChemAxon
| Spectra |
| Spectra |
| Spectrum Type |
Description |
Splash Key |
|
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, NegativeNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, NegativeNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, NegativeNot Available
| Biological Properties |
| Cellliar Locations |
Membrane
| Biofluid Locations |
Not Available
| Tissue Location |
Not Available
| Pathways |
Not Available
| Normal Concentrations |
| Not Available |
| Abnormal Concentrations |
|
Not Available
| Associated Disorders and Diseases |
| Disease References |
None
| Associated OMIM IDs |
None
| External Links |
| DrugBank ID |
Not Available
| DrugBank Metabolite ID |
Not Available
| Phenol Explorer Compound ID |
Not Available
| Phenol Explorer Metabolite ID |
Not Available
| FoodDB ID |
FDB008453
| KNApSAcK ID |
Not Available
| Chemspider ID |
17724
| KEGG Compound ID |
C18574
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
Not Available
| NuGOwiki Link |
HMDB31780
| Metagene Link |
HMDB31780
| METLIN ID |
Not Available
| PubChem Compound |
18771
| PDB ID |
Not Available
| ChEBI ID |
Not Available
Product: Firocoxib
References |
| Synthesis Reference |
Not Available |
| Material Safety Data Sheet (MSDS) |
Not Available |
| General References |
- (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
|
PMID: 11589513