Dichloran (CHEM002784)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesTargets (12)XML
Record Information
Version1.0
Creation Date2013-04-25 07:56:50 UTC
Update Date2016-11-09 01:08:58 UTC
Accession NumberCHEM002784
Identification
Common NameDichloran
ClassSmall Molecule
DescriptionDichloran is an amine fungicide. It inhibits fungi from spreading and restricts colony size and is commonly used in agar media for enumeration and isolation of yeasts and molds from dried and semi-dried foods, including fruits, spices, cereals, nuts, meat, and fish products.
Contaminant Sources
  • Clean Air Act Chemicals
  • HPV EPA Chemicals
  • My Exposome Chemicals
  • STOFF IDENT Compounds
  • T3DB toxins
  • ToxCast & Tox21 Chemicals
Contaminant Type
  • Amine
  • Food Toxin
  • Fungicide
  • Organic Compound
  • Organochloride
  • Pesticide
  • Synthetic Compound
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Amino-2,6-dichloro-4-nitrobenzeneChEBI
2,6-Dichloro-4-nitrobenzenamineChEBI
4-Nitro-2,6-dichloroanilineChEBI
AllisanChEBI
BatranChEBI
BortranChEBI
BotranChEBI
CNAChEBI
DCNAChEBI
DichloranChEBI
DicloranChEBI
DitranilChEBI
ResisanChEBI
2,6-Dichlor-4-nitroanilineHMDB
AlizanHMDB
2,6-Dichloro-4-nitroanilineKEGG
Chemical FormulaC6H4Cl2N2O2
Average Molecular Mass207.014 g/mol
Monoisotopic Mass205.965 g/mol
CAS Registry Number99-30-9
IUPAC Name2,6-dichloro-4-nitroaniline
Traditional Namebatran
SMILESNC1=C(Cl)C=C(C=C1Cl)[N+]([O-])=O
InChI IdentifierInChI=1S/C6H4Cl2N2O2/c7-4-1-3(10(11)12)2-5(8)6(4)9/h1-2H,9H2
InChI KeyBIXZHMJUSMUDOQ-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
  • Nitroaromatic compound
  • 1,3-dichlorobenzene
  • Aniline or substituted anilines
  • Chlorobenzene
  • Halobenzene
  • Aryl chloride
  • Aryl halide
  • C-nitro compound
  • Organic nitro compound
  • Allyl-type 1,3-dipolar organic compound
  • Organic oxoazanium
  • Propargyl-type 1,3-dipolar organic compound
  • Organic 1,3-dipolar compound
  • Organic zwitterion
  • Primary amine
  • Organonitrogen compound
  • Organochloride
  • Organohalogen compound
  • Amine
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginExogenous
Cellular Locations
  • Membrane
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateSolid
AppearanceWhite powder.
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.068 g/LALOGPS
logP3.01ALOGPS
logP2.29ChemAxon
logS-3.5ALOGPS
pKa (Strongest Acidic)15.44ChemAxon
pKa (Strongest Basic)-1.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area71.84 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity47.69 m³·mol⁻¹ChemAxon
Polarizability16.98 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4r-8970000000-f8aa6d874551ff2bff55Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
LC-MS/MSLC-MS/MS Spectrum - 30V, Negativesplash10-0udi-0090000000-b3da31481e5c73bf74ecSpectrum
LC-MS/MSLC-MS/MS Spectrum - 15V, Negativesplash10-0udi-0090000000-0f5f22a2d99973ee8d18Spectrum
LC-MS/MSLC-MS/MS Spectrum - 45V, Negativesplash10-0udi-0290000000-4c01c78dc155a167e487Spectrum
LC-MS/MSLC-MS/MS Spectrum - 60V, Negativesplash10-0udi-0890000000-f37213b258968ca9f87aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0090000000-7f496689e32c188ea2f4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0920000000-1e5579a33f400f2ca31aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-002b-1910000000-80e91e882760bb734bb3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0190000000-759636bcfff01c91aeb9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0090000000-a5895badf2506dee4e74Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0uxs-4950000000-cf2dceabcd53d4550877Spectrum
MSMass Spectrum (Electron Ionization)splash10-0729-5930000000-a0899eaaf014390e3248Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)No indication of carcinogenicity to humans (not listed by IARC).
Uses/SourcesThis is a man-made compound that is used as a pesticide.
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0245510
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 ID7152
ChEBI ID27864
PubChem Compound ID7430
Kegg Compound IDC11000
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=1692105
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=2625222
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=8720094
4.
5. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26.