Record Information
Version1.0
Creation date2010-04-08 22:05:02 UTC
Update date2019-11-26 02:56:36 UTC
Primary IDFDB001596
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameCerasin
DescriptionCerasin, also known as sudan iii or d and c red #17, is a member of the class of compounds known as azobenzenes. Azobenzenes are organonitrogen aromatic compounds that contain a central azo group, where each nitrogen atom is conjugated to a benzene ring. Cerasin is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Cerasin can be found in sour cherry, which makes cerasin a potential biomarker for the consumption of this food product. Uses include: An alternative to beeswax in ointments (Historic) Laboratory-supply bottles for small amounts of hydrofluoric acid, which were made of ceresin wax; this was before polyethylene became commonplace .
CAS Number64166-11-6
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.0016 g/LALOGPS
logP5.08ALOGPS
logP6.73ChemAxon
logS-5.3ALOGPS
pKa (Strongest Acidic)14ChemAxon
pKa (Strongest Basic)2.01ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area66.18 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity112.22 m³·mol⁻¹ChemAxon
Polarizability38.88 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC22H16N4O
IUPAC name(1Z)-1-{2-[4-(2-phenyldiazen-1-yl)phenyl]hydrazin-1-ylidene}-1,2-dihydronaphthalen-2-one
InChI IdentifierInChI=1S/C22H16N4O/c27-21-15-10-16-6-4-5-9-20(16)22(21)26-25-19-13-11-18(12-14-19)24-23-17-7-2-1-3-8-17/h1-15,25H/b24-23?,26-22-
InChI KeyHTPQPMPFXUWUOT-SRURNFRUSA-N
Isomeric SMILESO=C1C=CC2=CC=CC=C2\C1=N\NC1=CC=C(C=C1)N=NC1=CC=CC=C1
Average Molecular Weight352.3886
Monoisotopic Molecular Weight352.132411154
Classification
Description Belongs to the class of organic compounds known as azobenzenes. These are organonitrogen aromatic compounds that contain a central azo group, where each nitrogen atom is conjugated to a benzene ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzobenzenes
Sub ClassNot Available
Direct ParentAzobenzenes
Alternative Parents
Substituents
  • Azobenzene
  • Naphthalene
  • Phenylhydrazine
  • Monocyclic benzene moiety
  • Benzenoid
  • Azo compound
  • Ketone
  • Cyclic ketone
  • Hydrazone
  • Propargyl-type 1,3-dipolar organic compound
  • Organic 1,3-dipolar compound
  • Organic nitrogen compound
  • Organic oxide
  • Organopnictogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
OntologyNo ontology term
Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MSNot Available
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-1359000000-519ab4d4bc5d34d9bbd22016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0900000000-c683e23b6119792cbb912016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-7790000000-93a89a7addf1eaab94712016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-2429000000-e5cc1bbf9cb3854e4e622016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-114l-5987000000-cb71b45909787faecb642016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-5930000000-5258a3bc248d534422922016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0009000000-3c73bd7bb1543b655e952021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0019000000-3558206e46c220f4dbe12021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-057j-2923000000-abe6b5ce34361bc276402021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0009000000-fdbb86daf8495432c0ff2021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0009000000-36a81885e9c6095666e72021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kf-1922000000-a599c54b95d31f5d2af62021-10-21View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID5809667
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDCERASIN
BIGG IDNot Available
KNApSAcK IDC00006965
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
Sour cherryExpected but not quantifiedNot AvailableDUKE, KNAPSACK
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Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).
— Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.