2-Chloro-1,4-diaminobenzene sulfate (CHEM016258)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 03:24:52 UTC
Update Date2016-11-09 01:15:21 UTC
Accession NumberCHEM016258
Identification
Common Name2-Chloro-1,4-diaminobenzene sulfate
ClassSmall Molecule
DescriptionAn arylammonium sulfate salt obtained by combining 2-chloro-1,4-phenylenediamine with one molar equivalent of sulfuric acid.
Contaminant Sources
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-Chloro p-phenylenediamine sulphateChEBI
2-Chloro-1,4-benzenediamine sulfateChEBI
2-Chloro-p-phenylenediamine sulfateChEBI
2-Chloro p-phenylenediamine sulfateGenerator
2-Chloro p-phenylenediamine sulfuric acidGenerator
2-Chloro p-phenylenediamine sulphuric acidGenerator
2-Chloro-1,4-benzenediamine sulfuric acidGenerator
2-Chloro-1,4-benzenediamine sulphateGenerator
2-Chloro-1,4-benzenediamine sulphuric acidGenerator
2-Chloro-p-phenylenediamine sulfuric acidGenerator
2-Chloro-p-phenylenediamine sulphateGenerator
2-Chloro-p-phenylenediamine sulphuric acidGenerator
2-Chloro-1,4-phenylenediamine sulfuric acidGenerator
2-Chloro-1,4-phenylenediamine sulphateGenerator
2-Chloro-1,4-phenylenediamine sulphuric acidGenerator
2-Chlorobenzene-1,4-diamine;sulfateGenerator
2-Chlorobenzene-1,4-diamine;sulphateGenerator
2-Chlorobenzene-1,4-diamine;sulphuric acidGenerator
Chemical FormulaC6H9ClN2O4S
Average Molecular Mass240.660 g/mol
Monoisotopic Mass239.997 g/mol
CAS Registry Number61702-44-1
IUPAC Name2-chlorobenzene-1,4-diamine; sulfuric acid
Traditional Name2-chlorobenzene-1,4-diamine; sulfuric acid
SMILESOS(O)(=O)=O.NC1=CC(Cl)=C(N)C=C1
InChI IdentifierInChI=1S/C6H7ClN2.H2O4S/c7-5-3-4(8)1-2-6(5)9;1-5(2,3)4/h1-3H,8-9H2;(H2,1,2,3,4)
InChI KeyGQFGHCRXPLROOF-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as aniline and substituted anilines. These are organic compounds containing an aminobenzene moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassAniline and substituted anilines
Direct ParentAniline and substituted anilines
Alternative Parents
Substituents
  • Aniline or substituted anilines
  • Chlorobenzene
  • Halobenzene
  • Sulfuric acid
  • Aryl chloride
  • Aryl halide
  • Organic sulfuric acid or derivatives
  • Amine
  • Organonitrogen compound
  • Organochloride
  • Primary amine
  • Hydrocarbon derivative
  • Organohalogen compound
  • 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
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 Solubility9.17 g/LALOGPS
logP1.08ALOGPS
logP0.92ChemAxon
logS-1.2ALOGPS
pKa (Strongest Basic)5.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area52.04 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity40.26 m³·mol⁻¹ChemAxon
Polarizability13.84 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0090000000-7657c5fe1540ba67407aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0090000000-7657c5fe1540ba67407aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-0090000000-7657c5fe1540ba67407aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0090000000-6ceda52f3bb9763336a4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0090000000-6ceda52f3bb9763336a4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000i-0090000000-6ceda52f3bb9763336a4Spectrum
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 ID76597
PubChem Compound ID22584
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=12799678