Legumin (CHEM026192)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 22:50:51 UTC
Update Date2016-11-09 01:18:13 UTC
Accession NumberCHEM026192
Identification
Common NameLegumin
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Disodium 4-(2,4-dichlorophenoxy)butanoic acid 4-(4-chloro-2-methylphenoxy)butanoic acidGenerator
Chemical FormulaC21H21Cl3Na2O6
Average Molecular Mass521.726 g/mol
Monoisotopic Mass520.020 g/mol
CAS Registry NumberNot Available
IUPAC Namedisodium 4-(2,4-dichlorophenoxy)butanoate 4-(4-chloro-2-methylphenoxy)butanoate
Traditional Namedisodium 4-(2,4-dichlorophenoxy)butanoate 4-(4-chloro-2-methylphenoxy)butanoate
SMILES[Na+].[Na+].CC1=C(OCCCC([O-])=O)C=CC(Cl)=C1.[O-]C(=O)CCCOC1=C(Cl)C=C(Cl)C=C1
InChI IdentifierInChI=1S/C11H13ClO3.C10H10Cl2O3.2Na/c1-8-7-9(12)4-5-10(8)15-6-2-3-11(13)14;11-7-3-4-9(8(12)6-7)15-5-1-2-10(13)14;;/h4-5,7H,2-3,6H2,1H3,(H,13,14);3-4,6H,1-2,5H2,(H,13,14);;/q;;2*+1/p-2
InChI KeyNEKNNCABDXGBEN-UHFFFAOYSA-L
Chemical Taxonomy
Description belongs to the class of organic compounds known as dichlorobenzenes. Dichlorobenzenes are compounds containing a benzene with exactly two chlorine atoms attached to it.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassHalobenzenes
Direct ParentDichlorobenzenes
Alternative Parents
Substituents
  • Phenoxy compound
  • 1,3-dichlorobenzene
  • Phenol ether
  • Alkyl aryl ether
  • Toluene
  • Aryl chloride
  • Aryl halide
  • Carboxylic acid salt
  • Organic metal halide
  • Carboxylic acid derivative
  • Carboxylic acid
  • Organic alkali metal salt
  • Ether
  • Monocarboxylic acid or derivatives
  • Carbonyl group
  • Organic oxide
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organohalogen compound
  • Organochloride
  • Organooxygen compound
  • Organic sodium salt
  • Organic salt
  • Aromatic homomonocyclic compound
Molecular FrameworkNot Available
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
logP2.94ChemAxon
pKa (Strongest Acidic)4.06ChemAxon
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area49.36 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity68.74 m³·mol⁻¹ChemAxon
Polarizability22.93 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
SpectraNot Available
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 IDHMDB0302886
FooDB IDFDB006685
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID145204
ChEBI IDNot Available
PubChem Compound ID165694
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available