2,4-dinitrophenyl-S-glutathione (CHEM041876)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-27 01:43:59 UTC
Update Date2016-11-09 01:22:33 UTC
Accession NumberCHEM041876
Identification
Common Name2,4-dinitrophenyl-S-glutathione
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
[1-Carboxy-3-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-[(2,4-dinitrocyclohexa-3,5-dien-2-ylium-1-ylidene)--sulphanyliumyl]ethyl}-C-hydroxycarbonimidoyl)propyl]azanidylGenerator
[1-Carboxy-3-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-[(2,4-dinitrocyclohexa-3,5-dien-2-ylium-1-ylidene)-λ⁴-sulphanyliumyl]ethyl}-C-hydroxycarbonimidoyl)propyl]azanidylGenerator
Chemical FormulaC16H17N5O10S
Average Molecular Mass471.400 g/mol
Monoisotopic Mass471.069 g/mol
CAS Registry NumberNot Available
IUPAC Name[1-carboxy-3-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-[(2,4-dinitrocyclohexa-3,5-dien-2-ylium-1-ylidene)-λ⁴-sulfanyliumyl]ethyl}-C-hydroxycarbonimidoyl)propyl]azanidyl
Traditional Name(1-carboxy-3-{[1-(carboxymethyl-C-hydroxycarbonimidoyl)-2-[(2,4-dinitrocyclohexa-3,5-dien-2-ylium-1-ylidene)-λ⁴-sulfanyliumyl]ethyl]-C-hydroxycarbonimidoyl}propyl)azanidyl
SMILES[N-]C(CCC(O)=NC(C[S+]=C1C=CC(=C[C+]1N(=O)=O)N(=O)=O)C(O)=NCC(O)=O)C(O)=O
InChI IdentifierInChI=1S/C16H15N5O10S/c17-9(16(26)27)2-4-13(22)19-10(15(25)18-6-14(23)24)7-32-12-3-1-8(20(28)29)5-11(12)21(30)31/h1,3,5,9-10H,2,4,6-7H2,(H2-2,18,19,22,23,24,25,26,27)/q-1/p+2
InChI KeyXFDVWLYPOXPZSW-UHFFFAOYSA-P
Chemical Taxonomy
Description belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentPeptides
Alternative Parents
Substituents
  • Alpha peptide
  • N-acyl-alpha-amino acid
  • N-acyl-alpha amino acid or derivatives
  • Alpha-amino acid or derivatives
  • Dicarboxylic acid or derivatives
  • C-nitro compound
  • Nitronic acid
  • Thioketone
  • Organic nitro compound
  • Organic oxoazanium
  • Carboxylic acid
  • Carboximidic acid derivative
  • Carboximidic acid
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic cation
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic 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 Solubility0.066 g/LALOGPS
logP0.85ALOGPS
logP-3.9ChemAxon
logS-3.9ALOGPS
pKa (Strongest Acidic)2.81ChemAxon
pKa (Strongest Basic)0.96ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count13ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area254.48 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity107.18 m³·mol⁻¹ChemAxon
Polarizability41.9 ųChemAxon
Number of Rings1ChemAxon
Bioavailability0ChemAxon
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 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