Bromamine acid sodium salt (CHEM017294)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 04:12:11 UTC
Update Date2016-11-09 01:15:34 UTC
Accession NumberCHEM017294
Identification
Common NameBromamine acid sodium salt
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • STOFF IDENT Compounds
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Sodium 1-amino-4-bromo-9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acidGenerator
Sodium 1-amino-4-bromo-9,10-dioxo-9,10-dihydroanthracene-2-sulphonateGenerator
Sodium 1-amino-4-bromo-9,10-dioxo-9,10-dihydroanthracene-2-sulphonic acidGenerator
Chemical FormulaC14H7BrNNaO5S
Average Molecular Mass404.170 g/mol
Monoisotopic Mass402.913 g/mol
CAS Registry Number6258-06-6
IUPAC Namesodium 1-amino-4-bromo-9,10-dioxo-9,10-dihydroanthracene-2-sulfonate
Traditional Namesodium 1-amino-4-bromo-9,10-dioxoanthracene-2-sulfonate
SMILES[Na+].NC1=C(C=C(Br)C2=C1C(=O)C1=CC=CC=C1C2=O)S([O-])(=O)=O
InChI IdentifierInChI=1S/C14H8BrNO5S.Na/c15-8-5-9(22(19,20)21)12(16)11-10(8)13(17)6-3-1-2-4-7(6)14(11)18;/h1-5H,16H2,(H,19,20,21);/q;+1/p-1
InChI KeyTXMRAEGWZZVGIH-UHFFFAOYSA-M
Chemical Taxonomy
Description belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone.
KingdomOrganic compounds
Super ClassBenzenoids
ClassAnthracenes
Sub ClassAnthraquinones
Direct ParentAnthraquinones
Alternative Parents
Substituents
  • 9,10-anthraquinone
  • Anthraquinone
  • Arylsulfonic acid or derivatives
  • 1-sulfo,2-unsubstituted aromatic compound
  • Aryl ketone
  • Aryl bromide
  • Aryl halide
  • Organic sulfonic acid or derivatives
  • Organosulfonic acid or derivatives
  • Organosulfonic acid
  • Sulfonyl
  • Vinylogous halide
  • Vinylogous amide
  • Ketone
  • Organic metal halide
  • Organic alkali metal salt
  • Organic sodium salt
  • Amine
  • Primary amine
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organobromide
  • Organohalogen compound
  • Organic nitrogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organic salt
  • Organopnictogen compound
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic 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 Solubility0.033 g/LALOGPS
logP2.15ALOGPS
logP0.46ChemAxon
logS-4.1ALOGPS
pKa (Strongest Acidic)-2.8ChemAxon
pKa (Strongest Basic)-1.6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area117.36 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity82.98 m³·mol⁻¹ChemAxon
Polarizability31.6 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0w29-0006900000-29068a24c019b34a3920Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0nvi-0639400000-d01d79e58369b4125e28Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-11b9-6946000000-e845ff6b41bf734d19c6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0000900000-3367abd2c76c923138c6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0000900000-c9f87490f540af056314Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udi-0001900000-d08975e7ac5fa0212b8eSpectrum
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 ID22627
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available