4-[4-(1,3-dihydroxyprop-2-yl)phenylamino]-1,8-dihydroxy-5-nitroanthraquinone (CHEM044812)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 12:35:37 UTC
Update Date2016-11-09 01:23:13 UTC
Accession NumberCHEM044812
Identification
Common Name4-[4-(1,3-dihydroxyprop-2-yl)phenylamino]-1,8-dihydroxy-5-nitroanthraquinone
ClassSmall Molecule
Description
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
SynonymsNot Available
Chemical FormulaC23H18N2O8
Average Molecular Mass450.403 g/mol
Monoisotopic Mass450.106 g/mol
CAS Registry Number114565-66-1
IUPAC Name1-{[4-(1,3-dihydroxypropan-2-yl)phenyl]amino}-4,5-dihydroxy-8-nitro-9,10-dihydroanthracene-9,10-dione
Traditional Name1-{[4-(1,3-dihydroxypropan-2-yl)phenyl]amino}-4,5-dihydroxy-8-nitroanthracene-9,10-dione
SMILESOCC(CO)C1=CC=C(NC2=C3C(=O)C4=C(C=CC(O)=C4C(=O)C3=C(O)C=C2)N(=O)=O)C=C1
InChI IdentifierInChI=1S/C23H18N2O8/c26-9-12(10-27)11-1-3-13(4-2-11)24-14-5-7-16(28)20-18(14)22(30)19-15(25(32)33)6-8-17(29)21(19)23(20)31/h1-8,12,24,26-29H,9-10H2
InChI KeyOXIGDVJVFLVGMW-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
  • 9,10-anthraquinone
  • Anthraquinone
  • 1-nitronaphthalene
  • Nitroaromatic compound
  • Aryl ketone
  • Aniline or substituted anilines
  • 1-hydroxy-2-unsubstituted benzenoid
  • Monocyclic benzene moiety
  • Vinylogous acid
  • Vinylogous amide
  • Ketone
  • C-nitro compound
  • Organic nitro compound
  • Propargyl-type 1,3-dipolar organic compound
  • Allyl-type 1,3-dipolar organic compound
  • Organic 1,3-dipolar compound
  • Secondary amine
  • Organic oxoazanium
  • Organic nitrogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Primary alcohol
  • Organic oxide
  • Amine
  • Alcohol
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic zwitterion
  • Hydrocarbon derivative
  • 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 Solubility0.014 g/LALOGPS
logP3.57ALOGPS
logP4.78ChemAxon
logS-4.5ALOGPS
pKa (Strongest Acidic)5.92ChemAxon
pKa (Strongest Basic)-0.16ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area172.91 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity118.8 m³·mol⁻¹ChemAxon
Polarizability44.39 ųChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0f89-0000900000-2385c3c1b664a3930883Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0fsi-0202900000-a6da120370e2bf315d8eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-0921300000-12f8e28d62ecb53ab43cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000t-0000900000-5c58812d05256a052b03Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0frt-0001900000-8d8686dd6eadcf6bde5dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0f9f-5549700000-00d8d542e50eadec91e2Spectrum
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 ID53426469
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available