CI Orange G (CHEM016100)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-20 16:14:44 UTC
Update Date2016-11-09 01:15:20 UTC
Accession NumberCHEM016100
Identification
Common NameCI Orange G
ClassSmall Molecule
DescriptionAn organic sodium salt that is the disodium salt of 7-hydroxy-8-naphthalene-1,3-disulfonic acid. It is often combined with other yellow dyes in alcoholic solution to stain erythrocytes in trichrome methods, and is used for demonstrating cells in the pancreas and pituitary.
Contaminant Sources
  • IARC Carcinogens General
  • IARC Carcinogens Group 3
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Acid orange 10ChEBI
C.I. 16230ChEBI
C.I. acid orange 10ChEBI
C.I. acid orange 10, disodium saltChEBI
C.I. acid orange no. 10ChEBI
C.I. FOOD orange 4ChEBI
C.I. orange gKegg
Disodium 1-[(e)-2-phenyldiazen-1-yl]-8-sulfO-6-sulfonatonaphthalen-2-olic acidGenerator
Disodium 1-[(e)-2-phenyldiazen-1-yl]-8-sulphO-6-sulphonatonaphthalen-2-olateGenerator
Disodium 1-[(e)-2-phenyldiazen-1-yl]-8-sulphO-6-sulphonatonaphthalen-2-olic acidGenerator
Chemical FormulaC16H10N2Na2O7S2
Average Molecular Mass452.360 g/mol
Monoisotopic Mass451.972 g/mol
CAS Registry Number1936-15-8
IUPAC Namedisodium 1-[(E)-2-phenyldiazen-1-yl]-8-sulfo-6-sulfonatonaphthalen-2-olate
Traditional Namedisodium 1-[(E)-2-phenyldiazen-1-yl]-8-sulfo-6-sulfonatonaphthalen-2-olate
SMILES[Na+].[Na+].OS(=O)(=O)C1=C2C(C=CC([O-])=C2\N=N\C2=CC=CC=C2)=CC(=C1)S([O-])(=O)=O
InChI IdentifierInChI=1S/C16H12N2O7S2.2Na/c19-13-7-6-10-8-12(26(20,21)22)9-14(27(23,24)25)15(10)16(13)18-17-11-4-2-1-3-5-11;;/h1-9,19H,(H,20,21,22)(H,23,24,25);;/q;2*+1/p-2/b18-17+;;
InChI KeyHSXUHWZMNJHFRV-QIKYXUGXSA-L
Chemical Taxonomy
Description belongs to the class of organic compounds known as 2-naphthalene sulfonates. These are organic aromatic compounds that contain a naphthalene moiety that carries a sulfonic acid group at the 2-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 Parent2-naphthalene sulfonates
Alternative Parents
Substituents
  • 1-naphthalene sulfonic acid or derivatives
  • 2-naphthalene sulfonate
  • 1-naphthalene sulfonate
  • 2-naphthalene sulfonic acid or derivatives
  • 2-naphthol
  • Arylsulfonic acid or derivatives
  • 1-sulfo,2-unsubstituted aromatic compound
  • 1-hydroxy-2-unsubstituted benzenoid
  • Monocyclic benzene moiety
  • Organic sulfonic acid or derivatives
  • Organosulfonic acid or derivatives
  • Organosulfonic acid
  • Sulfonyl
  • Azo compound
  • Organic alkali metal salt
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic sodium salt
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxide
  • Organopnictogen compound
  • Organic salt
  • Organic nitrogen compound
  • Organic oxygen compound
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External Descriptors
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 Solubility0.038 g/LALOGPS
logP0.74ALOGPS
logP-0.64ChemAxon
logS-4.1ALOGPS
pKa (Strongest Acidic)-3ChemAxon
pKa (Strongest Basic)-0.32ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area159.35 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity109.48 m³·mol⁻¹ChemAxon
Polarizability37.25 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0000900000-6b6bf541bef2d757c491Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-1000900000-99bdfe94741034d544a2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-002r-9100200000-794741a34fc582c70a14Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0000900000-d4222160af5fd1465a39Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0000900000-d4222160af5fd1465a39Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udi-0000900000-d4222160af5fd1465a39Spectrum
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 LinkOrange_G
Chemspider IDNot Available
ChEBI ID82427
PubChem Compound IDNot Available
Kegg Compound IDC19372
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=25132495
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=25935699