C.I. Solvent Red 80 (CHEM003645)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2014-09-11 02:04:58 UTC
Update Date2026-04-03 08:12:42 UTC
Accession NumberCHEM003645
Identification
Common NameC.I. Solvent Red 80
ClassSmall Molecule
DescriptionColourant for orange skins. Allowed on fruit which is not to be processed. Use prohibited in orange peel for human consumption.
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
  • IARC Carcinogens Group 2B
  • T3DB toxins
  • ToxCast & Tox21 Chemicals
Contaminant Type
  • Ether
  • Food Toxin
  • Metabolite
  • Natural Compound
  • Organic Compound
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Citrus red 2Kegg
1-((2,5-Dimethoxyphenyl)azo)-2-naphthalenolHMDB
1-((2,5-Dimethoxyphenyl)azo)-2-naphtholHMDB
1-(1-(2,5-Dimethoxyphenyl)azo)-2-naphtholHMDB
1-(2,5-dimethoxyphenylazo)-2-NaphtholHMDB
1-(2,5-dimethyloxyphenylazo)-2-NaphtholHMDB
1-(2-(2,5-Dimethoxyphenyl)diazenyl)-2-naphthalenolHMDB
1-[(2,5-Dimethoxyphenyl)azo]-2-naphthalenolHMDB
1-[(2,5-Dimethoxyphenyl)azo]-2-naphthalenol, 9ciHMDB
1-[(e)-(2,5-Dimethoxyphenyl)diazenyl]-2-naphtholHMDB
2,5-Dimethoxy-1-(phenylazo)-2-naphtholHMDB
2,5-Dimethoxy-1-phenylazo-2-naphtholHMDB
2,5-dimethoxybenzeneazo-beta-NaphtholHMDB
C.I. solvent red 80 (8ci)HMDB
Cerven rozpoustedlova 80HMDB
CI solvent red 80HMDB
Citrus redHMDB
Citrus red no. 2HMDB
Solvent red 80HMDB
Chemical FormulaC18H16N2O3
Average Molecular Mass308.331 g/mol
Monoisotopic Mass308.116 g/mol
CAS Registry Number6358-53-8
IUPAC NameNot Available
Traditional Namecitrus red 2
SMILESCOC1=CC(\N=N\C2=C(O)C=CC3=CC=CC=C23)=C(OC)C=C1
InChI IdentifierInChI=1S/C18H16N2O3/c1-22-13-8-10-17(23-2)15(11-13)19-20-18-14-6-4-3-5-12(14)7-9-16(18)21/h3-11,21H,1-2H3/b20-19+
InChI KeyGJUABKCEXOMRPQ-FMQUCBEESA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as naphthols and derivatives. These are naphthalene derivatives carrying one or more hydroxyl (-OH) groups at any ring position.
KingdomOrganic compounds
Super ClassBenzenoids
ClassNaphthalenes
Sub ClassNaphthols and derivatives
Direct ParentNaphthols and derivatives
Alternative Parents
Substituents
  • 2-naphthol
  • P-dimethoxybenzene
  • Dimethoxybenzene
  • Methoxyaniline
  • Phenoxy compound
  • Anisole
  • Methoxybenzene
  • Phenol ether
  • Alkyl aryl ether
  • 1-hydroxy-2-unsubstituted benzenoid
  • Monocyclic benzene moiety
  • Azo compound
  • Ether
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginExogenous
Cellular Locations
  • Membrane
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateSolid
AppearanceWhite powder.
Experimental Properties
PropertyValue
Melting Point156 °C
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0066 g/LALOGPS
logP4.93ALOGPS
logP4.75ChemAxon
logS-4.7ALOGPS
pKa (Strongest Acidic)11.83ChemAxon
pKa (Strongest Basic)-1.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area63.41 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity91.73 m³·mol⁻¹ChemAxon
Polarizability32.78 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0pec-0890000000-90c26eb0795e1847cb20Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-0259-3196000000-428e6fa66af56291460eSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0019000000-104a27d7dcee6b774cecSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0pdi-6988000000-7374a8cba1ecafd97caeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0595-1960000000-d357680da1ed940ab711Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0009000000-803aae7326db6073c42dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0697000000-bb676c60d7f121b1c83fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0bt9-4900000000-58a7be9928591d104616Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0009000000-2e386d675ad15bb583f6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0459000000-4a34f206dc2fa40711c5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-0970000000-bf5c2d1d2bdee30c1972Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0109000000-c9dd6a3e31db3ebd3597Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0902000000-ee28deeb18d3507b2333Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pc0-0930000000-44f63a494cda9d0485f3Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)2B, possibly carcinogenic to humans. (1)
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0037521
FooDB IDFDB016602
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID16735746
ChEBI IDNot Available
PubChem Compound IDNot Available
Kegg Compound IDC19214
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.