MIMOSA CONCRETE (ACACIA DECURRENS WILLD. VAR. DEALBATA) (CHEM006814)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 02:17:58 UTC
Update Date2016-11-09 01:09:48 UTC
Accession NumberCHEM006814
Identification
Common NameMIMOSA CONCRETE (ACACIA DECURRENS WILLD. VAR. DEALBATA)
ClassSmall Molecule
DescriptionTitan yellow is a compound with formula C28H19N5Na2O6S4. It is a triazene dye used as a stain and fluorescent indicator in microscopy. It is also used as a reagent for the detection of magnesium. As an acid-base indicator, it changes color from yellow to red between pH 12 and pH 13.
Contaminant Sources
  • EAFUS Chemicals
  • HPV EPA Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Thiazol yellow gMeSH
Titan yellowMeSH
Chemical FormulaC28H19N5Na2O6S4
Average Molecular Mass695.710 g/mol
Monoisotopic Mass695.001 g/mol
CAS Registry Number977184-00-1
IUPAC Namedisodium 6-methyl-2-(4-{3-[4-(6-methyl-7-sulfonato-1,3-benzothiazol-2-yl)phenyl]triaz-1-en-1-yl}phenyl)-1,3-benzothiazole-7-sulfonate
Traditional Namedisodium 6-methyl-2-(4-{3-[4-(6-methyl-7-sulfonato-1,3-benzothiazol-2-yl)phenyl]triaz-1-en-1-yl}phenyl)-1,3-benzothiazole-7-sulfonate
SMILES[Na+].[Na+].CC1=C(C2=C(C=C1)N=C(S2)C1=CC=C(NN=NC2=CC=C(C=C2)C2=NC3=C(S2)C(=C(C)C=C3)S([O-])(=O)=O)C=C1)S([O-])(=O)=O
InChI IdentifierInChI=1S/C28H21N5O6S4.2Na/c1-15-3-13-21-23(25(15)42(34,35)36)40-27(29-21)17-5-9-19(10-6-17)31-33-32-20-11-7-18(8-12-20)28-30-22-14-4-16(2)26(24(22)41-28)43(37,38)39;;/h3-14H,1-2H3,(H,31,32)(H,34,35,36)(H,37,38,39);;/q;2*+1/p-2
InChI KeyCZIRZNRQHFVCDZ-UHFFFAOYSA-L
Chemical Taxonomy
Description belongs to the class of organic compounds known as benzothiazoles. These are organic compounds containing a benzene fused to a thiazole ring (a five-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom).
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzothiazoles
Sub ClassNot Available
Direct ParentBenzothiazoles
Alternative Parents
Substituents
  • Arylsulfonic acid or derivatives
  • 1,3-benzothiazole
  • Phenylhydrazine
  • Monocyclic benzene moiety
  • Benzenoid
  • Azole
  • Heteroaromatic compound
  • Organic sulfonic acid or derivatives
  • Organosulfonic acid or derivatives
  • Organosulfonic acid
  • Thiazole
  • Sulfonyl
  • Azacycle
  • Organic alkali metal salt
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic nitrogen compound
  • Organic zwitterion
  • Organic salt
  • Organic sodium salt
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organonitrogen compound
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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 Solubility0.0027 g/LALOGPS
logP4.71ALOGPS
logP2.56ChemAxon
logS-5.4ALOGPS
pKa (Strongest Acidic)-3.7ChemAxon
pKa (Strongest Basic)2.05ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area176.93 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity186.81 m³·mol⁻¹ChemAxon
Polarizability66.6 ųChemAxon
Number of Rings6ChemAxon
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, Positivesplash10-0002-0000009000-3dda76fc2d23e2b74c94Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0002059000-391763226ea9185f899fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01s6-5298110000-77ca364b9e8d2d3b4e32Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0000009000-61fe4d9c406c60d77c1aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-0000009000-61fe4d9c406c60d77c1aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-0000009000-61fe4d9c406c60d77c1aSpectrum
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 LinkTitan yellow
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID73217
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available