HC Yellow No. 4 (CHEM016184)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-20 16:18:09 UTC
Update Date2016-11-09 01:15:20 UTC
Accession NumberCHEM016184
Identification
Common NameHC Yellow No. 4
ClassSmall Molecule
Description
Contaminant Sources
  • IARC Carcinogens Group 3
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
2-[[2-(2-Hydroxyethoxy)-4-nitrophenyl]amino]-ethanolKegg
HC Yellow no. 4MeSH
N,O-Di(2-hydroxyethyl)-2-amino-5-nitrophenolMeSH
2-((2-(2-Hydroxyethoxy)-4-nitrophenyl)amino)ethanolMeSH
Chemical FormulaC10H14N2O5
Average Molecular Mass242.231 g/mol
Monoisotopic Mass242.090 g/mol
CAS Registry Number59820-43-8
IUPAC Name2-{[2-(2-hydroxyethoxy)-4-nitrophenyl]amino}ethan-1-ol
Traditional Name2-{[2-(2-hydroxyethoxy)-4-nitrophenyl]amino}ethanol
SMILESOCCNC1=C(OCCO)C=C(C=C1)N(=O)=O
InChI IdentifierInChI=1S/C10H14N2O5/c13-4-3-11-9-2-1-8(12(15)16)7-10(9)17-6-5-14/h1-2,7,11,13-14H,3-6H2
InChI KeyPNENOUKIPPERMY-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as nitrophenyl ethers. These are aromatic compounds containing a nitrobenzene moiety that carries an ether group on the benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassNitrobenzenes
Direct ParentNitrophenyl ethers
Alternative Parents
Substituents
  • Nitrophenyl ether
  • Aminophenyl ether
  • Phenoxy compound
  • Nitroaromatic compound
  • Phenol ether
  • Phenylalkylamine
  • Aniline or substituted anilines
  • Alkyl aryl ether
  • Secondary aliphatic/aromatic amine
  • 1,2-aminoalcohol
  • C-nitro compound
  • Organic nitro compound
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Allyl-type 1,3-dipolar organic compound
  • Organic oxoazanium
  • Secondary amine
  • Ether
  • Alkanolamine
  • Organic nitrogen compound
  • Primary alcohol
  • Organooxygen compound
  • Organonitrogen compound
  • Organic zwitterion
  • Hydrocarbon derivative
  • Organic oxide
  • Amine
  • Organopnictogen compound
  • Organic oxygen compound
  • Alcohol
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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 Solubility3.57 g/LALOGPS
logP0.62ALOGPS
logP-0.15ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)14.31ChemAxon
pKa (Strongest Basic)0.41ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area107.54 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity62.62 m³·mol⁻¹ChemAxon
Polarizability23.83 ųChemAxon
Number of Rings1ChemAxon
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, Positivesplash10-0006-0090000000-075b8ceae52b299ddddaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00lr-1090000000-bc7226d7016840440df8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-9320000000-0015c33773e528e924d4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0090000000-742b3605e7bafa6cf3a1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-1090000000-3772d4c070998933ee0aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03dl-9100000000-054817aa72d3a6f4e2d0Spectrum
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 ID62158
Kegg Compound IDC19431
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available