2,4-Dinitrophenyl thiocyanate (CED0017881)

Record Information
Version1.0
Creation Date2016-05-22 04:32:22 UTC
Update Date2026-08-24 00:14:11 UTC
Accession NumberCHEM017680
Identification
Common Name2,4-Dinitrophenyl thiocyanate
ClassSmall Molecule
Description
2,4-Dinitrophenyl thiocyanate is an organic compound with the chemical formula C7H3N3O4S and an average molecular weight of 225.18 g/mol. 2,4-Dinitrophenyl thiocyanate belongs to the nitrobenzenes, a subclass of benzene and substituted derivatives within the organic compounds. It is further classified as part of the benzenoids superclass. This compound has been identified in or released from three recorded sources. These include food, food processing, and cookware, specifically during the preparation of wine or sparkling wine. Additionally, it is associated with electrical and electronic equipment, such as radio transmission systems and antennas.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2,4-Dinitro-1-thiocyanobenzeneChEBI
2,4-Dinitro-rhodanbenzolChEBI
2,4-Dinitrophenyl thiocyanateChEBI
2,4-DinitrophenylthiocyanateChEBI
2,4-DinitrothiocyanatebenzeneChEBI
2,4-DinitrothiocyanatobenzeneChEBI
2,4-DinitrothiocyanobenzeneChEBI
DNTBChEBI
2,4-Dinitrophenyl thiocyanic acidGenerator
2,4-Dinitrophenylthiocyanic acidGenerator
Chemical FormulaC7H3N3O4S
Average Molecular Mass225.180 g/mol
Monoisotopic Mass224.984 g/mol
CAS Registry Number1594-56-5
IUPAC Name[(2,4-dinitrophenyl)sulfanyl]formonitrile
Traditional NameDNTB
SMILESO=N(=O)C1=CC(=C(SC#N)C=C1)N(=O)=O
InChI IdentifierInChI=1S/C7H3N3O4S/c8-4-15-7-2-1-5(9(11)12)3-6(7)10(13)14/h1-3H
InChI KeyXQDQRCRASHAZBA-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as nitrobenzenes. Nitrobenzenes are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassNitrobenzenes
Direct ParentNitrobenzenes
Alternative Parents
Substituents
  • Nitrobenzene
  • Aryl thioether
  • Nitroaromatic compound
  • C-nitro compound
  • Organic nitro compound
  • Organic oxoazanium
  • Thiocyanate
  • Sulfenyl compound
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Allyl-type 1,3-dipolar organic compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organosulfur compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Organoleptic EffectsNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.085 g/LALOGPS
logP1.82ALOGPS
logP2.15ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)19.79ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area115.43 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity54.57 m³·mol⁻¹ChemAxon
Polarizability18.3 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-0090000000-e7a018bc1275ad2700d1Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0uk9-0090000000-154637588b6246757af8Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-1950000000-3f951adf5c4881f201aeNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00di-0090000000-2b36052d6da63bf84690Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00fr-2290000000-5118fe5133602bdad21dNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-9640000000-5808051c4a189ef253dcNot AvailableView Spectrum
Toxicity Profile
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Toxicity Values
Toxicity ValueUnitValue RangeOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalReference
297.0Log mg/kg[170:530]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
506AntennasElectrical & Electronic EquipmentNot Available
530Radio Transmission SystemsElectrical & Electronic EquipmentNot Available
549Preparation Of Wine Or Sparkling WineFood, food processing & cookwareNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structurePutative nitroreductaseQ4A0P1Staphylococcus saprophyticus subsp. saprophyticus (strain ATCC 15305 / DSM20229 / NCIMB 8711 / NCTC 7292 / S-41)Predicted (SEA)0.155698
Endolysin structureClick to view 3D structureEndolysinP00720Enterobacteria phage T4Predicted (SEA)2.41333
Click to view 3D structureThioredoxin reductaseP61076Plasmodium falciparum 3D7Predicted (SEA)0.467095
Arylsulfatase structureClick to view 3D structureArylsulfataseP51691Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG 12228)Predicted (SEA)9.57545
Click to view 3D structureProtein RecAP9WHJ3Mycobacterium tuberculosisPredicted (SEA)234.015
Caspase-3 structureClick to view 3D structureCaspase-3P42574HumansPredicted (SEA)182.401
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)671.683
Click to view 3D structureCatechol O-methyltransferaseP22734Rattus norvegicusPredicted (SEA)11.2881
Click to view 3D structureATP-dependent molecular chaperone HSP82C4YTQ8Candida albicans (strain WO-1) (Yeast)Predicted (SEA)275.508
Click to view 3D structureGenome polyproteinP29990dengue virus type 2Predicted (SEA)99.4913
Prostaglandin G/H synthase 2 structureClick to view 3D structureProstaglandin G/H synthase 2P35354HumansPredicted (SEA)403.493
Replicase polyprotein 1ab structureClick to view 3D structureReplicase polyprotein 1abP0DTD1SARS-CoV-2Predicted (SEA)327.122
Alpha-2A adrenergic receptor structureClick to view 3D structureAlpha-2A adrenergic receptorP08913HumansPredicted (SEA)931.933
3',5'-cyclic-AMP phosphodiesterase 4D structureClick to view 3D structure3',5'-cyclic-AMP phosphodiesterase 4DQ08499HumansPredicted (SEA)264.999
Click to view 3D structureStreptokinase AP10520Streptococcus pyogenes serotype M1Predicted (SEA)806.985
Acetylcholinesterase structureClick to view 3D structureAcetylcholinesteraseP22303HumansPredicted (SEA)1127.18
Cholinesterase structureClick to view 3D structureCholinesteraseP06276HumansPredicted (SEA)692.78
Click to view 3D structureGlucose-6-phosphate dehydrogenase-6-phosphogluconolactonaseQ9BHT9Plasmodium bergheiPredicted (SEA)122.223
Sentrin-specific protease 7 structureClick to view 3D structureSentrin-specific protease 7Q9BQF6HumansPredicted (SEA)482.198
Induced myeloid leukemia cell differentiation protein Mcl-1 structureClick to view 3D structureInduced myeloid leukemia cell differentiation protein Mcl-1Q07820HumansPredicted (SEA)826.837
Transthyretin structureClick to view 3D structureTransthyretinP02766HumansPredicted (SEA)123.702
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)1177.24
Polyunsaturated fatty acid 5-lipoxygenase structureClick to view 3D structurePolyunsaturated fatty acid 5-lipoxygenaseP09917HumansPredicted (SEA)538.717
Proto-oncogene tyrosine-protein kinase Src structureClick to view 3D structureProto-oncogene tyrosine-protein kinase SrcP12931HumansPredicted (SEA)3283.21
Ras-related protein Rab-27A structureClick to view 3D structureRas-related protein Rab-27AP51159HumansPredicted (SEA)0.389246
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI ID53051
PubChem Compound ID15325
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=16237079
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=22523067
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=3258002
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=3770977
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=58832
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=6225805
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=8466279
8. https://www.ncbi.nlm.nih.gov/pubmed/?term=9146739