Benzenesulfonic acid, 4-[[1-[[(2-chlorophenyl)amino]carbonyl]-2-oxopropyl]azo]-3-nitro-, calcium salt (2:1) (CHEM014780)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 04:35:53 UTC
Update Date2016-11-09 01:15:04 UTC
Accession NumberCHEM014780
Identification
Common NameBenzenesulfonic acid, 4-[[1-[[(2-chlorophenyl)amino]carbonyl]-2-oxopropyl]azo]-3-nitro-, calcium salt (2:1)
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • HPV EPA Chemicals
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
N-(2-Chlorophenyl)-2-[(e)-2-(2-nitro-4-sulfophenyl)diazen-1-yl]-3-oxobutanimidateGenerator
N-(2-Chlorophenyl)-2-[(e)-2-(2-nitro-4-sulphophenyl)diazen-1-yl]-3-oxobutanimidateGenerator
N-(2-Chlorophenyl)-2-[(e)-2-(2-nitro-4-sulphophenyl)diazen-1-yl]-3-oxobutanimidic acidGenerator
Chemical FormulaC16H13ClN4O7S
Average Molecular Mass440.810 g/mol
Monoisotopic Mass440.019 g/mol
CAS Registry Number71832-85-4
IUPAC NameN-(2-chlorophenyl)-2-[(E)-2-(2-nitro-4-sulfophenyl)diazen-1-yl]-3-oxobutanimidic acid
Traditional NameN-(2-chlorophenyl)-2-[(E)-2-(2-nitro-4-sulfophenyl)diazen-1-yl]-3-oxobutanimidic acid
SMILESCC(=O)C(\N=N\C1=C(C=C(C=C1)S(O)(=O)=O)N(=O)=O)C(O)=NC1=CC=CC=C1Cl
InChI IdentifierInChI=1S/C16H13ClN4O7S/c1-9(22)15(16(23)18-12-5-3-2-4-11(12)17)20-19-13-7-6-10(29(26,27)28)8-14(13)21(24)25/h2-8,15H,1H3,(H,18,23)(H,26,27,28)/b20-19+
InChI KeySOHDXWQRPBWYOO-FMQUCBEESA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentAlpha amino acid amides
Alternative Parents
Substituents
  • Alpha-amino acid amide
  • Benzenesulfonate
  • Benzenesulfonyl group
  • Anilide
  • 1-sulfo,2-unsubstituted aromatic compound
  • Nitrobenzene
  • Arylsulfonic acid or derivatives
  • Nitroaromatic compound
  • N-arylamide
  • Halobenzene
  • Chlorobenzene
  • Fatty acyl
  • Benzenoid
  • 1,3-dicarbonyl compound
  • Fatty amide
  • Monocyclic benzene moiety
  • Aryl halide
  • Aryl chloride
  • Sulfonyl
  • Organosulfonic acid
  • Organosulfonic acid or derivatives
  • Organic sulfonic acid or derivatives
  • Organic nitro compound
  • Secondary carboxylic acid amide
  • C-nitro compound
  • Ketone
  • Carboxamide group
  • Azo compound
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Allyl-type 1,3-dipolar organic compound
  • Organic oxoazanium
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organochloride
  • Organohalogen compound
  • Carbonyl group
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
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 Solubility0.014 g/LALOGPS
logP2.02ALOGPS
logP3.26ChemAxon
logS-4.5ALOGPS
pKa (Strongest Acidic)-2.7ChemAxon
pKa (Strongest Basic)-0.76ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area174.57 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity105.99 m³·mol⁻¹ChemAxon
Polarizability39.36 ųChemAxon
Number of Rings2ChemAxon
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, Positivesplash10-006x-0100900000-2a241f5969e78474aec3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0096-0547900000-c02b49a0dae9d0bbfcf0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0f6x-6972000000-b2e5b7c5acbd6a5ce092Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0000900000-4f2f3052e452f19f96e1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-002r-0600900000-0a5530605b4753c3e093Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-0900000000-a0db9f1ca1b57860922dSpectrum
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 IDNot Available
PubChem Compound IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available