Aclatonium napadisilate (CHEM019900)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 06:36:47 UTC
Update Date2016-11-09 01:16:05 UTC
Accession NumberCHEM019900
Identification
Common NameAclatonium napadisilate
ClassSmall Molecule
Description
Contaminant Sources
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
AbovisKegg
Aclatonium napadisilic acidGenerator
Acetyllactoylcholine-1,5-naphthalenedisulfonateMeSH
2-(2-Acetyloxypropanoyloxy)ethyl-trimethylazanium;naphthalene-1,5-disulfonic acidGenerator
2-(2-Acetyloxypropanoyloxy)ethyl-trimethylazanium;naphthalene-1,5-disulphonateGenerator
2-(2-Acetyloxypropanoyloxy)ethyl-trimethylazanium;naphthalene-1,5-disulphonic acidGenerator
Aclatonium napadisilateMeSH
Chemical FormulaC30H46N2O14S2
Average Molecular Mass722.820 g/mol
Monoisotopic Mass722.239 g/mol
CAS Registry Number55077-30-0
IUPAC Namebis((2-{[2-(acetyloxy)propanoyl]oxy}ethyl)trimethylazanium) naphthalene-1,5-disulfonate
Traditional Namebis((2-{[2-(acetyloxy)propanoyl]oxy}ethyl)trimethylazanium) 1,5-naphthalenedisulfonate
SMILESCC(OC(C)=O)C(=O)OCC[N+](C)(C)C.CC(OC(C)=O)C(=O)OCC[N+](C)(C)C.[O-]S(=O)(=O)C1=CC=CC2=C1C=CC=C2S([O-])(=O)=O
InChI IdentifierInChI=1S/2C10H20NO4.C10H8O6S2/c2*1-8(15-9(2)12)10(13)14-7-6-11(3,4)5;11-17(12,13)9-5-1-3-7-8(9)4-2-6-10(7)18(14,15)16/h2*8H,6-7H2,1-5H3;1-6H,(H,11,12,13)(H,14,15,16)/q2*+1;/p-2
InChI KeyHELVYVGHOJPCEV-UHFFFAOYSA-L
Chemical Taxonomy
Description belongs to the class of organic compounds known as 1-naphthalene sulfonates. These are organic aromatic compounds that contain a naphthalene moiety that carries a sulfonic acid group at the 1-position. Naphthalene is a bicyclic compound that is made up of two fused benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassNaphthalenes
Sub ClassNaphthalene sulfonic acids and derivatives
Direct Parent1-naphthalene sulfonates
Alternative Parents
Substituents
  • 1-naphthalene sulfonate
  • 1-naphthalene sulfonic acid or derivatives
  • Acyl choline
  • Arylsulfonic acid or derivatives
  • 1-sulfo,2-unsubstituted aromatic compound
  • Dicarboxylic acid or derivatives
  • Quaternary ammonium salt
  • Tetraalkylammonium salt
  • Organic sulfonic acid or derivatives
  • Organosulfonic acid or derivatives
  • Sulfonyl
  • Organosulfonic acid
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organic oxide
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic nitrogen compound
  • Carbonyl group
  • Organic oxygen compound
  • Amine
  • Organic salt
  • Aromatic homopolycyclic 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
Water Solubility0.0011 g/LALOGPS
logP-0.33ALOGPS
logP1.32ChemAxon
logS-5.8ALOGPS
pKa (Strongest Acidic)-2.7ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area114.4 ŲChemAxon
Rotatable Bond Count16ChemAxon
Refractivity61.51 m³·mol⁻¹ChemAxon
Polarizability24.66 ųChemAxon
Number of Rings2ChemAxon
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 ID6918580
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available