Benzamide, 3,3'-[(2-chloro-5-methyl-1,4-phenylene)bis[imino(1-acetyl-2-oxo-2,1-ethanediyl)azo]]bis[4-chloro-N-(3-chloro-2-methylphenyl)- (CHEM012804)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 04:02:08 UTC
Update Date2016-11-09 01:14:39 UTC
Accession NumberCHEM012804
Identification
Common NameBenzamide, 3,3'-[(2-chloro-5-methyl-1,4-phenylene)bis[imino(1-acetyl-2-oxo-2,1-ethanediyl)azo]]bis[4-chloro-N-(3-chloro-2-methylphenyl)-
ClassSmall Molecule
Description
Contaminant Sources
  • HPV EPA Chemicals
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC43H35Cl5N8O6
Average Molecular Mass937.050 g/mol
Monoisotopic Mass934.112 g/mol
CAS Registry Number5580-57-4
IUPAC Name4-chloro-N-(3-chloro-2-methylphenyl)-3-{2-[1-({5-chloro-4-[2-(2-{2-chloro-5-[(3-chloro-2-methylphenyl)-C-hydroxycarbonimidoyl]phenyl}diazen-1-yl)-3-oxobutanamido]-2-methylphenyl}carbamoyl)-2-oxopropyl]diazen-1-yl}benzene-1-carboximidic acid
Traditional Name4-chloro-N-(3-chloro-2-methylphenyl)-3-{2-[1-({5-chloro-4-[2-(2-{2-chloro-5-[(3-chloro-2-methylphenyl)-C-hydroxycarbonimidoyl]phenyl}diazen-1-yl)-3-oxobutanamido]-2-methylphenyl}carbamoyl)-2-oxopropyl]diazen-1-yl}benzenecarboximidic acid
SMILESCC(=O)C(N=NC1=C(Cl)C=CC(=C1)C(O)=NC1=CC=CC(Cl)=C1C)C(=O)NC1=CC(Cl)=C(NC(=O)C(N=NC2=C(Cl)C=CC(=C2)C(O)=NC2=CC=CC(Cl)=C2C)C(C)=O)C=C1C
InChI IdentifierInChI=1S/C43H35Cl5N8O6/c1-20-16-35(52-43(62)39(24(5)58)56-54-37-18-26(13-15-30(37)47)41(60)50-33-11-7-9-28(45)22(33)3)31(48)19-34(20)51-42(61)38(23(4)57)55-53-36-17-25(12-14-29(36)46)40(59)49-32-10-6-8-27(44)21(32)2/h6-19,38-39H,1-5H3,(H,49,59)(H,50,60)(H,51,61)(H,52,62)
InChI KeyPFTIMORLWNOYIQ-UHFFFAOYSA-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
  • Anilide
  • Diaminotoluene
  • N-arylamide
  • Halobenzene
  • Toluene
  • Chlorobenzene
  • Aryl chloride
  • Fatty amide
  • Aryl halide
  • 1,3-dicarbonyl compound
  • Fatty acyl
  • Monocyclic benzene moiety
  • Benzenoid
  • Ketone
  • Azo compound
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Carboximidic acid
  • Carboximidic acid derivative
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Organooxygen compound
  • Organonitrogen compound
  • Organochloride
  • Organohalogen compound
  • 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 Solubility0.00059 g/LALOGPS
logP7.73ALOGPS
logP13.27ChemAxon
logS-6.2ALOGPS
pKa (Strongest Acidic)4.04ChemAxon
pKa (Strongest Basic)1.16ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area206.96 ŲChemAxon
Rotatable Bond Count14ChemAxon
Refractivity250.62 m³·mol⁻¹ChemAxon
Polarizability94.17 ųChemAxon
Number of Rings5ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00ko-0324025119-3956463b808a8a48148dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-002f-0945144602-33facad686a5b0cb145aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-002f-0935110100-63ffbcd1017fa88073a6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0093004005-3d4e79ec9441e6fb8324Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03dl-0129021041-ea96270702f87082d051Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-1592010000-749647cbaffee7e2d165Spectrum
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 ID110674
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available