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1-Amino-2-methylanthraquinone (CHEM004063)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 01:33:40 UTC
Update Date2016-11-09 01:09:16 UTC
Accession NumberCHEM004063
Identification
Common Name1-Amino-2-methylanthraquinone
ClassSmall Molecule
Description
Contaminant Sources
  • Clean Air Act Chemicals
  • HPV EPA Chemicals
  • IARC Carcinogens Group 3
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Amino-2-methyl-9,10-anthraquinoneMeSH
Disperse orange 11MeSH
Chemical FormulaC15H11NO2
Average Molecular Mass237.258 g/mol
Monoisotopic Mass237.079 g/mol
CAS Registry Number82-28-0
IUPAC Name1-amino-2-methyl-9,10-dihydroanthracene-9,10-dione
Traditional Name1-amino-2-methylanthracene-9,10-dione
SMILESCC1=C(N)C2=C(C=C1)C(=O)C1=CC=CC=C1C2=O
InChI IdentifierInChI=1S/C15H11NO2/c1-8-6-7-11-12(13(8)16)15(18)10-5-3-2-4-9(10)14(11)17/h2-7H,16H2,1H3
InChI KeyZLCUIOWQYBYEBG-UHFFFAOYSA-N
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
  • Anthraquinone
  • 9,10-anthraquinone
  • Aryl ketone
  • Vinylogous amide
  • Ketone
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Amine
  • 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 Solubility0.054 g/LALOGPS
logP3.46ALOGPS
logP3.25ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)19.67ChemAxon
pKa (Strongest Basic)1.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area60.16 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity70.89 m³·mol⁻¹ChemAxon
Polarizability25.08 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, Positivesplash10-053r-0790000000-1cc42c62b82d282c9b81Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
LC-MS/MSLC-MS/MS Spectrum - 90V, Positivesplash10-014i-0900000000-5156125975eaa73d0674Spectrum
LC-MS/MSLC-MS/MS Spectrum - 75V, Positivesplash10-014i-0920000000-0b30703ca70f1ba38bebSpectrum
LC-MS/MSLC-MS/MS Spectrum - 75V, Positivesplash10-014i-0920000000-4c9f80209cabb79d836eSpectrum
LC-MS/MSLC-MS/MS Spectrum - 60V, Positivesplash10-0079-0790000000-f431e45613f52ea97a45Spectrum
LC-MS/MSLC-MS/MS Spectrum - 45V, Positivesplash10-000i-0090000000-2589e1081d1c482a26c7Spectrum
LC-MS/MSLC-MS/MS Spectrum - 15V, Positivesplash10-000i-0090000000-445ad8076b3b6c04b20dSpectrum
LC-MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-000i-0090000000-6703d028ce0ca6342d84Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0090000000-40c411c2d328d42a8da1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0190000000-345518b8f31795eaf44aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pb9-9620000000-a41395043f1c74a94bbaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0090000000-ad7ca4a8e297f2311fa4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0290000000-c0d155e3f9d1d6487a53Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udi-2950000000-ea6e9f41c3f59fa4550cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0090000000-02d01c44ff80c1a7f870Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0090000000-dfc729ce3d38f378d0c1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ab9-0930000000-a4f3a57415653bea7248Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0090000000-4c0fb61f82642aef6e7bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0090000000-27c25f40ccba14b3dbe4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-053r-0950000000-a95f44d8f73e0ee1384cSpectrum
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 IDHMDB0243816
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkDisperse dye
Chemspider ID6447
ChEBI IDNot Available
PubChem Compound ID6702
Kegg Compound IDC19320
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26.