C.I. Direct Yellow 12 (CHEM017744)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 04:35:56 UTC
Update Date2016-11-09 01:15:39 UTC
Accession NumberCHEM017744
Identification
Common NameC.I. Direct Yellow 12
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Disodium 5-[2-(4-ethoxyphenyl)diazen-1-yl]-2-(2-{4-[2-(4-ethoxyphenyl)diazen-1-yl]-2-sulfonatophenyl}ethenyl)benzene-1-sulfonic acidGenerator
Disodium 5-[2-(4-ethoxyphenyl)diazen-1-yl]-2-(2-{4-[2-(4-ethoxyphenyl)diazen-1-yl]-2-sulphonatophenyl}ethenyl)benzene-1-sulphonateGenerator
Disodium 5-[2-(4-ethoxyphenyl)diazen-1-yl]-2-(2-{4-[2-(4-ethoxyphenyl)diazen-1-yl]-2-sulphonatophenyl}ethenyl)benzene-1-sulphonic acidGenerator
ChrysophenineMeSH
Chemical FormulaC30H26N4Na2O8S2
Average Molecular Mass680.660 g/mol
Monoisotopic Mass680.099 g/mol
CAS Registry Number2870-32-8
IUPAC Namedisodium 5-[2-(4-ethoxyphenyl)diazen-1-yl]-2-(2-{4-[2-(4-ethoxyphenyl)diazen-1-yl]-2-sulfonatophenyl}ethenyl)benzene-1-sulfonate
Traditional Namedisodium 5-[2-(4-ethoxyphenyl)diazen-1-yl]-2-(2-{4-[2-(4-ethoxyphenyl)diazen-1-yl]-2-sulfonatophenyl}ethenyl)benzenesulfonate
SMILES[Na+].[Na+].CCOC1=CC=C(C=C1)N=NC1=CC(=C(C=CC2=C(C=C(C=C2)N=NC2=CC=C(OCC)C=C2)S([O-])(=O)=O)C=C1)S([O-])(=O)=O
InChI IdentifierInChI=1S/C30H28N4O8S2.2Na/c1-3-41-27-15-11-23(12-16-27)31-33-25-9-7-21(29(19-25)43(35,36)37)5-6-22-8-10-26(20-30(22)44(38,39)40)34-32-24-13-17-28(18-14-24)42-4-2;;/h5-20H,3-4H2,1-2H3,(H,35,36,37)(H,38,39,40);;/q;2*+1/p-2
InChI KeyYQMJDPHTMKUEHG-UHFFFAOYSA-L
Chemical Taxonomy
Description belongs to the class of organic compounds known as sulfonated stilbenes. These are stilbenes that carry a sulfone group at one or more positions of either benzene rings.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassStilbenes
Sub ClassSulfonated stilbenes
Direct ParentSulfonated stilbenes
Alternative Parents
Substituents
  • Sulfonated stilbene
  • Azobenzene
  • Benzenesulfonate
  • 1-sulfo,2-unsubstituted aromatic compound
  • Arylsulfonic acid or derivatives
  • Benzenesulfonyl group
  • Phenoxy compound
  • Styrene
  • Phenol ether
  • Alkyl aryl ether
  • Benzenoid
  • Monocyclic benzene moiety
  • Organosulfonic acid
  • Organosulfonic acid or derivatives
  • Organic sulfonic acid or derivatives
  • Sulfonyl
  • Azo compound
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic alkali metal salt
  • Ether
  • Organic nitrogen compound
  • Organic salt
  • Organic sodium salt
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen 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 Solubility0.0013 g/LALOGPS
logP5.02ALOGPS
logP4.13ChemAxon
logS-5.7ALOGPS
pKa (Strongest Acidic)-3.6ChemAxon
pKa (Strongest Basic)0.68ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area182.3 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity171.58 m³·mol⁻¹ChemAxon
Polarizability66.95 ųChemAxon
Number of Rings4ChemAxon
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, Positivesplash10-001r-0601089000-3e8558c73cee8d32e13bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-057l-0403095000-3d83464cfb7e252d831dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-1509183000-b183d9fa00c04c8b194cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0000009000-761797247ab5c5fcb730Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0000009000-761797247ab5c5fcb730Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-0000009000-761797247ab5c5fcb730Spectrum
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 ID17880
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available