2,4-Dinitrophenyl thiocyanate (CHEM017680)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 04:32:22 UTC
Update Date2016-11-09 01:15:38 UTC
Accession NumberCHEM017680
Identification
Common Name2,4-Dinitrophenyl thiocyanate
ClassSmall Molecule
DescriptionA thiocyanate compound having a 2,4-dinitrophenyl group attached to the sulfur atom.
Contaminant Sources
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
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
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot 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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0090000000-e7a018bc1275ad2700d1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0uk9-0090000000-154637588b6246757af8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-1950000000-3f951adf5c4881f201aeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0090000000-2b36052d6da63bf84690Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00fr-2290000000-5118fe5133602bdad21dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9640000000-5808051c4a189ef253dcSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
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