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Record Information
Version1.0
Creation Date2016-05-19 01:30:33 UTC
Update Date2016-11-09 01:09:15 UTC
Accession NumberCHEM003958
Identification
Common Name2-Acetylaminofluorene
ClassSmall Molecule
Description2-Acetylaminofluorene is used by scientists to study the carcinogenicity and mutagenicity of aromatic amines. No information is available on the acute (short-term), chronic (long-term), reproductive, or developmental effects of 2-acetylaminofluorene in humans. It has caused a variety of tumors in laboratory animals. EPA has not classified 2-acetylaminofluorene for carcinogenicity.
Contaminant Sources
  • Clean Air Act Chemicals
  • HPV EPA Chemicals
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
Synonyms
ValueSource
2-(acetylamino)FluoreneChEBI
2-AAFChEBI
2-AcetaminofluoreneChEBI
2-AcetoaminofluoreneChEBI
2-AcetylaminofluoreneChEBI
2-ACETYLAMINOFLUORENE-3-ylChEBI
2-FAAChEBI
N-2-FluorenylacetamideChEBI
N-Acetyl-2-aminofluoreneChEBI
N-Fluoren-2-ylacetamideChEBI
2 FluorenylacetamideMeSH
N Acetyl 2 aminofluoreneMeSH
2-FluorenylacetamideMeSH
AAF, aminofluoreneMeSH
Aminofluorene aafMeSH
2 AcetylaminofluoreneMeSH
Fluoren 2 ylacetamideMeSH
N 2 FluorenylacetamideMeSH
2 AcetamidofluoreneMeSH
AcetylaminofluoreneMeSH
Fluoren-2-ylacetamideMeSH
Chemical FormulaC15H13NO
Average Molecular Mass223.270 g/mol
Monoisotopic Mass223.100 g/mol
CAS Registry Number53-96-3
IUPAC NameN-(9H-fluoren-2-yl)ethanimidic acid
Traditional Nameacetylaminofluorene
SMILESCC(O)=NC1=CC=C2C(CC3=CC=CC=C23)=C1
InChI IdentifierInChI=1S/C15H13NO/c1-10(17)16-13-6-7-15-12(9-13)8-11-4-2-3-5-14(11)15/h2-7,9H,8H2,1H3,(H,16,17)
InChI KeyCZIHNRWJTSTCEX-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of chemical entities known as fluorenes. These are compounds containing a fluorene moiety, which consists of two benzene rings connected through either a cyclopentane, cyclopentene, or cyclopenta-1,3-diene.
KingdomChemical entities
Super ClassOrganic compounds
ClassBenzenoids
Sub ClassFluorenes
Direct ParentFluorenes
Alternative Parents
Substituents
  • Fluorene
  • N-acetylarylamine
  • N-arylamide
  • Acetamide
  • Secondary carboxylic acid amide
  • Carboxamide group
  • Carboxylic acid derivative
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Carbonyl group
  • Organic oxygen compound
  • 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 Solubility0.00883 mg/mLALOGPS
logP3.63ALOGPS
logP3.7ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)7.71ChemAxon
pKa (Strongest Basic)1.14ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area32.59 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity70.49 m3·mol-1ChemAxon
Polarizability25.51 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, NegativeNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, NegativeNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, NegativeNot Available
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 Link2-Acetylaminofluorene
Chemspider IDNot Available
ChEBI ID17356
PubChem Compound ID5897
Kegg Compound IDC02778
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. http://www.ncbi.nlm.nih.gov/pubmed/?term=15380103
2. http://www.ncbi.nlm.nih.gov/pubmed/?term=17434228
3. http://www.ncbi.nlm.nih.gov/pubmed/?term=21417629
4. http://www.ncbi.nlm.nih.gov/pubmed/?term=21668357
5. http://www.ncbi.nlm.nih.gov/pubmed/?term=22514719
6. http://www.ncbi.nlm.nih.gov/pubmed/?term=23536516
7. http://www.ncbi.nlm.nih.gov/pubmed/?term=24021430
8. http://www.ncbi.nlm.nih.gov/pubmed/?term=7151044